\newcommand{\dr}{{\rm d}r}
\newcommand{\avcsix}{\left< C_6 \right>}
-%\ifthenelse{\equal{\gmxlite}{1}}{}{
-\section{Dispersion correction\index{dispersion correction}}
-In this section, we derive long-range corrections due to the use of a
-cut-off for Lennard-Jones or Buckingham interactions.
-We assume that the cut-off is
-so long that the repulsion term can safely be neglected, and therefore
-only the dispersion term is taken into account. Due to the nature of
-the dispersion interaction (we are truncating a potential proportional
-to $-r^{-6}$), energy and pressure corrections are both negative. While
-the energy correction is usually small, it may be important for free
-energy calculations where differences between two different Hamiltonians
-are considered. In contrast, the pressure correction is very large and
-can not neglected under any circumstances where a correct pressure is
-required, especially for any pressure simulations. Although it is, in
-principle, possible to parameterize a force field such that the pressure
-is close to the desired experimental value without correction, such a
-method makes the parameterization dependent on the cut-off and is therefore
-undesirable.
-
-\subsection{Energy}
-\label{sec:ecorr}
-The long-range contribution of the dispersion interaction to the
-virial can be derived analytically, if we assume a homogeneous
-system beyond the cut-off distance $r_c$. The dispersion energy
-between two particles is written as:
-\beq
-V(\rij) ~=~ - C_6\,\rij^{-6}
-\eeq
-and the corresponding force is:
-\beq
-\Fvij ~=~ - 6\,C_6\,\rij^{-8}\rvij
-\eeq
-In a periodic system it is not easy to calculate the full potentials,
-so usually a cut-off is applied, which can be abrupt or smooth.
-We will call the potential and force with cut-off $V_c$ and $\ve{F}_c$.
-The long-range contribution to the dispersion energy
-in a system with $N$ particles and particle density $\rho$ = $N/V$ is:
-\beq
-\label{eqn:enercorr}
-V_{lr} ~=~ \half N \rho\int_0^{\infty} 4\pi r^2 g(r) \left( V(r) -V_c(r) \right) {\dr}
-\eeq
-We will integrate this for the shift function, which is the most general
-form of van der Waals interaction available in {\gromacs}.
-The shift function has a constant difference $S$ from 0 to $r_1$
-and is 0 beyond the cut-off distance $r_c$.
-We can integrate \eqnref{enercorr}, assuming that the density in the sphere
-within $r_1$ is equal to the global density and
-the radial distribution function $g(r)$ is 1 beyond $r_1$:
-\bea
-\nonumber
-V_{lr} &=& \half N \left(
- \rho\int_0^{r_1} 4\pi r^2 g(r) \, C_6 \,S\,{\dr}
-+ \rho\int_{r_1}^{r_c} 4\pi r^2 \left( V(r) -V_c(r) \right) {\dr}
-+ \rho\int_{r_c}^{\infty} 4\pi r^2 V(r) \, {\dr}
-\right) \\
-& = & \half N \left(\left(\frac{4}{3}\pi \rho r_1^{3} - 1\right) C_6 \,S
-+ \rho\int_{r_1}^{r_c} 4\pi r^2 \left( V(r) -V_c(r) \right) {\dr}
--\frac{4}{3} \pi N \rho\, C_6\,r_c^{-3}
-\right)
-\eea
-where the term $-1$ corrects for the self-interaction.
-For a plain cut-off we only need to assume that $g(r)$ is 1 beyond $r_c$
-and the correction reduces to~\cite{Allen87}:
-\bea
-V_{lr} & = & -\frac{2}{3} \pi N \rho\, C_6\,r_c^{-3}
-\eea
-If we consider, for example, a box of pure water, simulated with a cut-off
-of 0.9 nm and a density of 1 g cm$^{-3}$ this correction is
-$-0.75$ kJ mol$^{-1}$ per molecule.
-
-For a homogeneous mixture we need to define
-an {\em average dispersion constant}:
-\beq
-\label{eqn:avcsix}
-\avcsix = \frac{2}{N(N-1)}\sum_i^N\sum_{j>i}^N C_6(i,j)\\
-\eeq
-In {\gromacs}, excluded pairs of atoms do not contribute to the average.
-
-In the case of inhomogeneous simulation systems, {\eg} a system with a
-lipid interface, the energy correction can be applied if
-$\avcsix$ for both components is comparable.
-
-\subsection{Virial and pressure}
-The scalar virial of the system due to the dispersion interaction between
-two particles $i$ and $j$ is given by:
-\beq
-\Xi ~=~ -\half \rvij \cdot \Fvij ~=~ 3\,C_6\,\rij^{-6}
-\eeq
-The pressure is given by:
-\beq
-P ~=~ \frac{2}{3\,V}\left(E_{kin} - \Xi\right)
-\eeq
-The long-range correction to the virial is given by:
-\beq
-\Xi_{lr} ~=~ \half N \rho \int_0^{\infty} 4\pi r^2 g(r) (\Xi -\Xi_c) \,\dr
-\eeq
-We can again integrate the long-range contribution to the
-virial assuming $g(r)$ is 1 beyond $r_1$:
-\bea
-\Xi_{lr}&=& \half N \rho \left(
- \int_{r_1}^{r_c} 4 \pi r^2 (\Xi -\Xi_c) \,\dr
- + \int_{r_c}^{\infty} 4 \pi r^2 3\,C_6\,\rij^{-6}\, \dr
-\right) \nonumber\\
- &=& \half N \rho \left(
- \int_{r_1}^{r_c} 4 \pi r^2 (\Xi -\Xi_c) \, \dr
- + 4 \pi C_6 \, r_c^{-3} \right)
-\eea
-For a plain cut-off the correction to the pressure is~\cite{Allen87}:
-\beq
-P_{lr} ~=~ -\frac{4}{3} \pi C_6\, \rho^2 r_c^{-3}
-\eeq
-Using the same example of a water box, the correction to the virial is
-0.75 kJ mol$^{-1}$ per molecule,
-the corresponding correction to the pressure for
-SPC water is approximately $-280$ bar.
-
-For homogeneous mixtures, we can again use the average dispersion constant
-$\avcsix$ (\eqnref{avcsix}):
-\beq
-P_{lr} ~=~ -\frac{4}{3} \pi \avcsix \rho^2 r_c^{-3}
-\label{eqn:pcorr}
-\eeq
-For inhomogeneous systems, \eqnref{pcorr} can be applied under the same
-restriction as holds for the energy (see \secref{ecorr}).
-%} % Brace matches ifthenelse test for gmxlite
-
%\ifthenelse{\equal{\gmxlite}{1}}{}{
\section{Long Range Electrostatics}
\label{sec:lr_elstat}
images\index{periodic boundary conditions} is given by
\begin{equation}
V=\frac{f}{2}\sum_{n_x}\sum_{n_y}
-\sum_{n_{z}*} \sum_{i}^{N} \sum_{j}^{N}
+\sum_{n_{z}*} \sum_{i}^{N} \sum_{j}^{N}
\frac{q_i q_j}{{\bf r}_{ij,{\bf n}}}.
\label{eqn:totalcoulomb}
\end{equation}
$(n_x,n_y,n_z)={\bf n}$ is the box index vector, and the star indicates that
terms with $i=j$ should be omitted when $(n_x,n_y,n_z)=(0,0,0)$. The
distance ${\bf r}_{ij,{\bf n}}$ is the real distance between the charges and
-not the minimum-image. This sum is conditionally convergent, but
+not the minimum-image. This sum is conditionally convergent, but
very slow.
Ewald summation was first introduced as a method to calculate
quickly-converging terms and a constant term:
\begin{eqnarray}
V &=& V_{dir} + V_{rec} + V_{0} \\[0.5ex]
-V_{dir} &=& \frac{f}{2} \sum_{i,j}^{N}
+V_{dir} &=& \frac{f}{2} \sum_{i,j}^{N}
\sum_{n_x}\sum_{n_y}
\sum_{n_{z}*} q_i q_j \frac{\mbox{erfc}(\beta {r}_{ij,{\bf n}} )}{{r}_{ij,{\bf n}}} \\[0.5ex]
-V_{rec} &=& \frac{f}{2 \pi V} \sum_{i,j}^{N} q_i q_j
+V_{rec} &=& \frac{f}{2 \pi V} \sum_{i,j}^{N} q_i q_j
\sum_{m_x}\sum_{m_y}
\sum_{m_{z}*} \frac{\exp{\left( -(\pi {\bf m}/\beta)^2 + 2 \pi i
{\bf m} \cdot ({\bf r}_i - {\bf r}_j)\right)}}{{\bf m}^2} \\[0.5ex]
where $\beta$ is a parameter that determines the relative weight of the
direct and reciprocal sums and ${\bf m}=(m_x,m_y,m_z)$.
In this way we can use a short cut-off (of the order of $1$~nm) in the direct space sum and a
-short cut-off in the reciprocal space sum ({\eg} 10 wave vectors in each
+short cut-off in the reciprocal space sum ({\eg} 10 wave vectors in each
direction). Unfortunately, the computational cost of the reciprocal
part of the sum increases as $N^2$
-(or $N^{3/2}$ with a slightly better algorithm) and it is therefore not
+(or $N^{3/2}$ with a slightly better algorithm) and it is therefore not
realistic for use in large systems.
\subsubsection{Using Ewald}
is the relative strength of the electrostatic interaction at the
cut-off. Decreasing this gives you a more accurate direct sum, but a
less accurate reciprocal sum.
-
+
\subsection{\normindex{PME}}
\label{sec:pme}
Particle-mesh Ewald is a method proposed by Tom
The potential at the grid points is calculated by inverse
transformation, and by using the interpolation factors we get the
-forces on each atom.
+forces on each atom.
The PME algorithm scales as $N \log(N)$, and is substantially faster
than ordinary Ewald summation on medium to large systems. On very
The FFT code used in {\gromacs} is
optimized for grid sizes of the form $2^a 3^b 5^c 7^d 11^e 13^f$,
where $e+f$ is $0$ or $1$ and the other exponents arbitrary. (See
-further the documentation of the FFT algorithms at
+further the documentation of the FFT algorithms at
\href{http://www.fftw.org}{www.fftw.org}.
It is also possible to optimize the transforms for the current problem
When running in parallel, the grid must be communicated several times,
thus hurting scaling performance. With PME you can improve this
by increasing grid spacing while simultaneously increasing the
-interpolation to {\eg} sixth order.
+interpolation to {\eg} sixth order.
Since the interpolation is entirely local, doing so will
improve the scaling in most cases.
%
-% Temporarily removed since I am not sure about the state of the testlr
+% Temporarily removed since I am not sure about the state of the testlr
% program...
%
-%It is possible to test the accuracy of your settings using the program
+%It is possible to test the accuracy of your settings using the program
%{\tt\normindex{testlr}} in the {\tt src/gmxlib} dir. This program computes
%forces and potentials using PPPM and an Ewald implementation and gives the
%absolute and RMS errors in both:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%\ifthenelse{\equal{\gmxlite}{1}}{}{
+\section{Long Range Van der Waals interactions}
+\subsection{Dispersion correction\index{dispersion correction}}
+In this section, we derive long-range corrections due to the use of a
+cut-off for Lennard-Jones or Buckingham interactions.
+We assume that the cut-off is
+so long that the repulsion term can safely be neglected, and therefore
+only the dispersion term is taken into account. Due to the nature of
+the dispersion interaction (we are truncating a potential proportional
+to $-r^{-6}$), energy and pressure corrections are both negative. While
+the energy correction is usually small, it may be important for free
+energy calculations where differences between two different Hamiltonians
+are considered. In contrast, the pressure correction is very large and
+can not be neglected under any circumstances where a correct pressure is
+required, especially for any NPT simulations. Although it is, in
+principle, possible to parameterize a force field such that the pressure
+is close to the desired experimental value without correction, such a
+method makes the parameterization dependent on the cut-off and is therefore
+undesirable.
+
+\subsubsection{Energy}
+\label{sec:ecorr}
+The long-range contribution of the dispersion interaction to the
+virial can be derived analytically, if we assume a homogeneous
+system beyond the cut-off distance $r_c$. The dispersion energy
+between two particles is written as:
+\beq
+V(\rij) ~=~- C_6\,\rij^{-6}
+\eeq
+and the corresponding force is:
+\beq
+\Fvij ~=~- 6\,C_6\,\rij^{-8}\rvij
+\eeq
+In a periodic system it is not easy to calculate the full potentials,
+so usually a cut-off is applied, which can be abrupt or smooth.
+We will call the potential and force with cut-off $V_c$ and $\ve{F}_c$.
+The long-range contribution to the dispersion energy
+in a system with $N$ particles and particle density $\rho$ = $N/V$ is:
+\beq
+\label{eqn:enercorr}
+V_{lr} ~=~ \half N \rho\int_0^{\infty} 4\pi r^2 g(r) \left( V(r) -V_c(r) \right) {\dr}
+\eeq
+We will integrate this for the shift function, which is the most general
+form of van der Waals interaction available in {\gromacs}.
+The shift function has a constant difference $S$ from 0 to $r_1$
+and is 0 beyond the cut-off distance $r_c$.
+We can integrate \eqnref{enercorr}, assuming that the density in the sphere
+within $r_1$ is equal to the global density and
+the radial distribution function $g(r)$ is 1 beyond $r_1$:
+\bea
+\nonumber
+V_{lr} &=& \half N \left(
+ \rho\int_0^{r_1} 4\pi r^2 g(r) \, C_6 \,S\,{\dr}
++ \rho\int_{r_1}^{r_c} 4\pi r^2 \left( V(r) -V_c(r) \right) {\dr}
++ \rho\int_{r_c}^{\infty} 4\pi r^2 V(r) \, {\dr}
+\right) \\
+& = & \half N \left(\left(\frac{4}{3}\pi \rho r_1^{3} - 1\right) C_6 \,S
++ \rho\int_{r_1}^{r_c} 4\pi r^2 \left( V(r) -V_c(r) \right) {\dr}
+-\frac{4}{3} \pi N \rho\, C_6\,r_c^{-3}
+\right)
+\eea
+where the term $-1$ corrects for the self-interaction.
+For a plain cut-off we only need to assume that $g(r)$ is 1 beyond $r_c$
+and the correction reduces to~\cite{Allen87}:
+\bea
+V_{lr} & = & -\frac{2}{3} \pi N \rho\, C_6\,r_c^{-3}
+\eea
+If we consider, for example, a box of pure water, simulated with a cut-off
+of 0.9 nm and a density of 1 g cm$^{-3}$ this correction is
+$-0.75$ kJ mol$^{-1}$ per molecule.
+
+For a homogeneous mixture we need to define
+an {\em average dispersion constant}:
+\beq
+\label{eqn:avcsix}
+\avcsix = \frac{2}{N(N-1)}\sum_i^N\sum_{j>i}^N C_6(i,j)\\
+\eeq
+In {\gromacs}, excluded pairs of atoms do not contribute to the average.
+
+In the case of inhomogeneous simulation systems, {\eg} a system with a
+lipid interface, the energy correction can be applied if
+$\avcsix$ for both components is comparable.
+
+\subsubsection{Virial and pressure}
+The scalar virial of the system due to the dispersion interaction between
+two particles $i$ and $j$ is given by:
+\beq
+\Xi~=~-\half \rvij \cdot \Fvij ~=~ 3\,C_6\,\rij^{-6}
+\eeq
+The pressure is given by:
+\beq
+P~=~\frac{2}{3\,V}\left(E_{kin} - \Xi\right)
+\eeq
+The long-range correction to the virial is given by:
+\beq
+\Xi_{lr} ~=~ \half N \rho \int_0^{\infty} 4\pi r^2 g(r) (\Xi -\Xi_c) \,\dr
+\eeq
+We can again integrate the long-range contribution to the
+virial assuming $g(r)$ is 1 beyond $r_1$:
+\bea
+\Xi_{lr}&=& \half N \rho \left(
+ \int_{r_1}^{r_c} 4 \pi r^2 (\Xi -\Xi_c) \,\dr
+ + \int_{r_c}^{\infty} 4 \pi r^2 3\,C_6\,\rij^{-6}\, \dr
+\right) \nonumber\\
+ &=& \half N \rho \left(
+ \int_{r_1}^{r_c} 4 \pi r^2 (\Xi -\Xi_c) \, \dr
+ + 4 \pi C_6 \, r_c^{-3} \right)
+\eea
+For a plain cut-off the correction to the pressure is~\cite{Allen87}:
+\beq
+P_{lr}~=~-\frac{4}{3} \pi C_6\, \rho^2 r_c^{-3}
+\eeq
+Using the same example of a water box, the correction to the virial is
+0.75 kJ mol$^{-1}$ per molecule,
+the corresponding correction to the pressure for
+SPC water is approximately $-280$ bar.
+
+For homogeneous mixtures, we can again use the average dispersion constant
+$\avcsix$ (\eqnref{avcsix}):
+\beq
+P_{lr}~=~-\frac{4}{3} \pi \avcsix \rho^2 r_c^{-3}
+\label{eqn:pcorr}
+\eeq
+For inhomogeneous systems, \eqnref{pcorr} can be applied under the same
+restriction as holds for the energy (see \secref{ecorr}).
+
+\subsection{Lennard-Jones PME\index{LJ-PME}}
+
+In order to treat systems, using Lennard-Jones potentials, that are
+non-homogeneous outside of the cut-off distance, we can instead use
+the Particle-mesh Ewald method as discussed for electrostatics above.
+In this case the modified Ewald equations become
+\begin{eqnarray}
+V &=& V_{dir} + V_{rec} + V_{0} \\[0.5ex]
+V_{dir} &=& -\frac{1}{2} \sum_{i,j}^{N}
+\sum_{n_x}\sum_{n_y}
+\sum_{n_{z}*} \frac{C_{ij}^{(6)}g(\beta {r}_{ij,{\bf n}})}{{r_{ij,{\bf n}}}^6} \\[0.5ex]
+V_{rec} &=& \frac{{\pi}^{\frac{3}{2}} \beta^{3}}{2V} \sum_{m_x}\sum_{m_y}\sum_{m_{z}*}
+f(\pi |{\mathbf m}|/\beta) \times \sum_{i,j}^{N} C_{ij}^{(6)} {\mathrm{exp}}\left[-2\pi i {\bf m}\cdot({\bf r_i}-{\bf r_j})\right] \\[0.5ex]
+V_{0} &=& -\frac{\beta^{6}}{12}\sum_{i}^{N} C_{ii}^{(6)},
+\end{eqnarray}
+
+where ${\bf m}=(m_x,m_y,m_z)$, $\beta$ is the parameter determining the weight between
+direct and reciprocal space, and ${C_{ij}}^{(6)}$ is the combined dispersion
+parameter for particle $i$ and $j$. The star indicates that terms
+with $i = j$ should be omitted when $((n_x,n_y,n_z)=(0,0,0))$, and
+${\bf r}_{ij,{\bf n}}$ is the real distance between the particles.
+Following the derivation by Essmann~\cite{Essmann95}, the functions $f$ and $g$ introduced above are defined as
+\begin{eqnarray}
+f(x)&=&1/3\left[(1-2x^2){\mathrm{exp}}(-x^2) + 2{x^3}\sqrt{\pi}\,{\mathrm{erfc}}(x) \right] \\
+g(x)&=&{\mathrm{exp}}(-x^2)(1+x^2+\frac{x^4}{2}).
+\end{eqnarray}
+
+The above methodology works fine as long as the dispersion parameters can be factorized in the same
+way as the charges for electrostatics
+\begin{equation}
+C_{ij}^{(6)} = \left({C_{ii}^{(6)} \, C_{jj}^{(6)}}\right)^{1/2}
+\end{equation}
+For Lorentz-Berthelot combination rules, the reciprocal part of this sum has to be calculated
+seven times due to the splitting of the dispersion parameter according to
+\begin{equation}
+C_{ij}^{(6)}=(\sigma_i+\sigma_j)^6=\sum_{n=0}^{6} P_{n}\sigma_{i}^{n}\sigma_{j}^{(6-n)},
+\end{equation}
+for $P_{n}$ the Pascal triangle coefficients. This introduces a
+non-negligible cost to the reciprocal part, requiring seven separate
+FFTs, and therefore this have been the limiting factor in previous
+attempts to implement LJ-PME. A solution to this problem is to
+approximate the interaction parameters in reciprocal space using
+geometrical combination rules. This will preserve a well-defined
+Hamiltonian and significantly increase the performance of the
+simulations.
+
+\begin{figure}
+\centerline{\includegraphics[width=15cm]{plots/ljpmedifference}}
+\caption {Dispersion potential between phosphorous and oxygen, The total, real and
+reciprocal parts of the total dispersion are shown. The reciprocal parts are calculated
+using either LB or geometric rules. The difference introduced by the use of the
+geometric approximation in the reciprocal part is small compared to the total
+interaction energy.}
+\label{fig:ljpmedifference}
+\end{figure}
+
+This approximation does introduce some errors, but since the
+difference is located in the interactions calculated in reciprocal
+space, the effect will be very small compared to the total interaction
+energy (see \figref{ljpmedifference}). The relative error in
+the total dispersion energy will stay below 0.5\% in a lipid bilayer
+simulation, when using a real space cut-off of 1.0 nm. A more
+thorough discussion of this can be found in \cite{Wennberg13}.
+
+\subsubsection{Using LJ-PME}
+To use Particle-mesh Ewald summation for Lennard-Jones interactions in {\gromacs}, specify the
+following lines in your {\tt .mdp} file:
+\begin{verbatim}
+vdwtype = PME
+rvdw = 1.0
+rlist = 1.0
+rcoulomb = 1.0
+fourierspacing = 0.12
+pme-order = 4
+ewald-rtol-lj = 0.001
+lj-pme-comb-rule = geometric
+\end{verbatim}
+
+The {\tt fourierspacing} and {\tt pme-order} are the same parameters
+as is used for electrostatic PME, and {\tt ewald-rtol-lj} controls
+splitting between real and reciprocal space in the same way as
+{\tt ewald-rtol}. In addition to this, the combination rule to be used
+in reciprocal space is determined by {\tt lj-pme-comb-rule}. If the
+current force field uses Lorentz-Berthelot combination rules, it is
+possible to set {\tt lj-pme-comb-rule = geometric} in order to gain a
+significant increase in performance for a small loss in accuracy. The
+details of this approximation can be found in the section above. The
+implementation of LJ-PME is currently unsupported together with the
+Verlet cut-off scheme and/or free energy calculations. These features
+will be added in upcoming releases
+%} % Brace matches ifthenelse test for gmxlite
+
\section{Force field\index{force field}}
\label{sec:ff}
A force field is built up from two distinct components:
pages = "255--260",
}
+@Article{Wennberg13,
+ author = "C. L. Wennberg and T. Murtola and B. Hess and E. Lindahl ",
+ title = {{Lennard-Jones Lattice Summation in Bilayer Simulations Has
+ Critical Effects on Surface Tension and Lipid Properties}},
+ journal = BTjctc,
+ year = "2013",
+ volume = "9",
+ pages = "3527--3537",
+}
+
@Article{Widmalm92,
author = {G. Widmalm and R. W. Pastor},
title = {{Comparison of Langevin and Molecular Dynamics Simulations}},
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<dd>Twin range cut-offs with neighbor list cut-off <b>rlist</b> and
VdW cut-off <b>rvdw</b>,
where <b>rvdw</b> <tt>≥</tt> <b>rlist</b>.</dd>
+
+<dt><b>PME</b></dt>
+<dd>Fast smooth Particle-mesh Ewald (SPME) for VdW interactions. The
+grid dimensions are controlled with <b>fourierspacing</b> in the same
+way as for electrostatics, and the interpolation order is controlled
+with <b>pme-order</b>. The relative accuracy of direct/reciprocal
+space is controlled by <b>ewald-rtol-lj</b>, and the specific
+combination rules that are to be used by the reciprocal routine are
+set using <b>lj-pme-comb-rule</b>.</dd>
+
<dt><b>Shift</b></dt>
<dd>The LJ (not Buckingham) potential is decreased over the whole
range and the forces decay smoothly to zero between <b>rvdw-switch</b>
Decreasing this will give a more accurate direct sum,
but then you need more wave vectors for the reciprocal sum.</dd>
+<dt><b>ewald-rtol-lj (1e-3)</b></dt>
+<dd>When doing PME for VdW-interactions, <b>ewald-rtol-lj</b> is used
+to control the relative strength of the dispersion potential at <b>rvdw</b> in
+the same way as <b>ewald-rtol</b> controls the electrostatic potential.</dd>
+
+<dt><b>lj-pme-comb-rule (Geometric)</b></dt>
+<dd>The combination rules used to combine VdW-parameters in the reciprocal part of LJ-PME.
+Geometric rules are much faster than Lorentz-Berthelot and usually the recommended choice, even
+when the rest of the force field uses the Lorentz-Berthelot rules.</dd>
+<dd><dl compact>
+<dt><b>Geometric</b></dt>
+<dd>Apply geometric combination rules</dd>
+<dt><b>Lorentz-Berthelot</b></dt>
+<dd>Apply Lorentz-Berthelot combination rules</dd>
+</dl></dd>
+
<dt><b>ewald-geometry: (3d)</b></dt>
<dd><dl compact>
<dt><b>3d</b></dt>
static const char *tpx_tag = TPX_TAG_RELEASE;
/* This number should be increased whenever the file format changes! */
-static const int tpx_version = 92;
+static const int tpx_version = 93;
/* This number should only be increased when you edit the TOPOLOGY section
* or the HEADER of the tpx format.
{ 32, F_BHAM_LR },
{ 32, F_RF_EXCL },
{ 32, F_COUL_RECIP },
+ { 93, F_LJ_RECIP },
{ 46, F_DPD },
{ 30, F_POLARIZATION },
{ 36, F_THOLE_POL },
gmx_fio_do_int(fio, ir->pme_order);
gmx_fio_do_real(fio, ir->ewald_rtol);
+ if (file_version >= 93)
+ {
+ gmx_fio_do_real(fio, ir->ewald_rtol_lj);
+ }
+ else
+ {
+ ir->ewald_rtol_lj = ir->ewald_rtol;
+ }
+
if (file_version >= 24)
{
gmx_fio_do_int(fio, ir->ewald_geometry);
gmx_fio_do_gmx_bool(fio, ir->bOptFFT);
+ if (file_version >= 93)
+ {
+ gmx_fio_do_int(fio, ir->ljpme_combination_rule);
+ }
gmx_fio_do_gmx_bool(fio, ir->bContinuation);
gmx_fio_do_int(fio, ir->etc);
/* before version 18, ir->etc was a gmx_bool (ir->btc),
/*
- * This source code is part of
+ * This file is part of the GROMACS molecular simulation package.
*
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2008, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2008, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#include <algorithm>
}
else
{
- info->ewald_beta[0] = calc_ewaldcoeff(info->rcoulomb[0], info->ewald_rtol[0]);
+ info->ewald_beta[0] = calc_ewaldcoeff_q(info->rcoulomb[0], info->ewald_rtol[0]);
}
/* Check if PME was chosen */
/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GROningen Mixture of Alchemy and Childrens' Stories
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#include "writeps.h"
#include "macros.h"
-real calc_ewaldcoeff(real rc, real dtol)
+real calc_ewaldcoeff_q(real rc, real dtol)
{
real x = 5, low, high;
int n, i = 0;
return x;
}
+static real ewald_function_lj(real x, real rc)
+{
+ real xrc, xrc2, xrc4, factor;
+ xrc = x*rc;
+ xrc2 = xrc*xrc;
+ xrc4 = xrc2*xrc2;
+#ifdef GMX_DOUBLE
+ factor = exp(-xrc2)*(1 + xrc2 + xrc4/2.0);
+#else
+ factor = expf(-xrc2)*(1 + xrc2 + xrc4/2.0);
+#endif
+ return factor;
+}
+
+real calc_ewaldcoeff_lj(real rc, real dtol)
+{
+ real x = 5, low, high;
+ int n, i = 0;
+
+ do
+ {
+ i++;
+ x *= 2.0;
+ }
+ while (ewald_function_lj(x, rc) > dtol);
+
+ n = i + 60; /* search tolerance is 2^-60 */
+ low = 0;
+ high = x;
+ for (i = 0; i < n; ++i)
+ {
+ x = (low + high) / 2.0;
+ if (ewald_function_lj(x, rc) > dtol)
+ {
+ low = x;
+ }
+ else
+ {
+ high = x;
+ }
+ }
+ return x;
+}
-real ewald_LRcorrection(int start, int end,
+void ewald_LRcorrection(int start, int end,
t_commrec *cr, int thread, t_forcerec *fr,
real *chargeA, real *chargeB,
+ real *C6A, real *C6B,
+ real *sigmaA, real *sigmaB,
+ real *sigma3A, real *sigma3B,
gmx_bool calc_excl_corr,
t_blocka *excl, rvec x[],
matrix box, rvec mu_tot[],
int ewald_geometry, real epsilon_surface,
- rvec *f, tensor vir,
- real lambda, real *dvdlambda)
+ rvec *f, tensor vir_q, tensor vir_lj,
+ real *Vcorr_q, real *Vcorr_lj,
+ real lambda_q, real lambda_lj,
+ real *dvdlambda_q, real *dvdlambda_lj)
{
- int i, i1, i2, j, k, m, iv, jv, q;
- atom_id *AA;
- double q2sumA, q2sumB, Vexcl, dvdl_excl; /* Necessary for precision */
- real one_4pi_eps;
- real v, vc, qiA, qiB, dr, dr2, rinv, fscal, enercorr;
- real Vself[2], Vdipole[2], rinv2, ewc = fr->ewaldcoeff, ewcdr;
- rvec df, dx, mutot[2], dipcorrA, dipcorrB;
- tensor dxdf;
- real vol = box[XX][XX]*box[YY][YY]*box[ZZ][ZZ];
- real L1, dipole_coeff, qqA, qqB, qqL, vr0;
- /*#define TABLES*/
-#ifdef TABLES
- real tabscale = fr->tabscale;
- real eps, eps2, VV, FF, F, Y, Geps, Heps2, Fp, fijC, r1t;
- real *VFtab = fr->coulvdwtab;
- int n0, n1, nnn;
-#endif
- gmx_bool bFreeEnergy = (chargeB != NULL);
- gmx_bool bMolPBC = fr->bMolPBC;
-
- one_4pi_eps = ONE_4PI_EPS0/fr->epsilon_r;
- vr0 = ewc*M_2_SQRTPI;
+ int i, i1, i2, j, k, m, iv, jv, q;
+ atom_id *AA;
+ double Vexcl_q, dvdl_excl_q, dvdl_excl_lj; /* Necessary for precision */
+ double Vexcl_lj;
+ real one_4pi_eps;
+ real v, vc, qiA, qiB, dr, dr2, rinv, fscal, enercorr;
+ real Vself_q[2], Vself_lj[2], Vdipole[2], rinv2, ewc_q = fr->ewaldcoeff_q, ewcdr;
+ real ewc_lj = fr->ewaldcoeff_lj;
+ real c6Ai = 0, c6Bi = 0, c6A = 0, c6B = 0, ewcdr2, ewcdr4, ewcdr5, c6L = 0, rinv6;
+ rvec df, dx, mutot[2], dipcorrA, dipcorrB;
+ tensor dxdf_q, dxdf_lj;
+ real vol = box[XX][XX]*box[YY][YY]*box[ZZ][ZZ];
+ real L1_q, L1_lj, dipole_coeff, qqA, qqB, qqL, vr0_q, vr0_lj = 0;
+ gmx_bool bFreeEnergy = (chargeB != NULL);
+ gmx_bool bMolPBC = fr->bMolPBC;
+ gmx_bool bDoingLBRule = (fr->ljpme_combination_rule == eljpmeLB);
+
+ /* This routine can be made faster by using tables instead of analytical interactions
+ * However, that requires a thorough verification that they are correct in all cases.
+ */
- AA = excl->a;
- Vexcl = 0;
- dvdl_excl = 0;
- q2sumA = 0;
- q2sumB = 0;
- Vdipole[0] = 0;
- Vdipole[1] = 0;
- L1 = 1.0-lambda;
+ one_4pi_eps = ONE_4PI_EPS0/fr->epsilon_r;
+ vr0_q = ewc_q*M_2_SQRTPI;
+ if (EVDW_PME(fr->vdwtype))
+ {
+ vr0_lj = -pow(ewc_lj, 6)/6.0;
+ }
+ AA = excl->a;
+ Vexcl_q = 0;
+ Vexcl_lj = 0;
+ dvdl_excl_q = 0;
+ dvdl_excl_lj = 0;
+ Vdipole[0] = 0;
+ Vdipole[1] = 0;
+ L1_q = 1.0-lambda_q;
+ L1_lj = 1.0-lambda_lj;
/* Note that we have to transform back to gromacs units, since
* mu_tot contains the dipole in debye units (for output).
*/
fprintf(debug, "mutot = %8.3f %8.3f %8.3f\n",
mutot[0][XX], mutot[0][YY], mutot[0][ZZ]);
}
-
- clear_mat(dxdf);
- if ((calc_excl_corr || dipole_coeff != 0) && !bFreeEnergy)
+ clear_mat(dxdf_q);
+ if (EVDW_PME(fr->vdwtype))
+ {
+ clear_mat(dxdf_lj);
+ }
+ if ((calc_excl_corr || dipole_coeff != 0 || EVDW_PME(fr->vdwtype)) && !bFreeEnergy)
{
for (i = start; (i < end); i++)
{
/* Initiate local variables (for this i-particle) to 0 */
qiA = chargeA[i]*one_4pi_eps;
-
+ if (EVDW_PME(fr->vdwtype))
+ {
+ c6Ai = C6A[i];
+ if (bDoingLBRule)
+ {
+ c6Ai *= sigma3A[i];
+ }
+ }
if (calc_excl_corr)
{
i1 = excl->index[i];
{
k = AA[j];
/*
- * First we must test whether k <> i, and then, because the
- * exclusions are all listed twice i->k and k->i we must select
- * just one of the two.
- * As a minor optimization we only compute forces when the charges
- * are non-zero.
+ * First we must test whether k <> i, and then,
+ * because the exclusions are all listed twice i->k
+ * and k->i we must select just one of the two. As
+ * a minor optimization we only compute forces when
+ * the charges are non-zero.
*/
if (k > i)
{
qqA = qiA*chargeA[k];
- if (qqA != 0.0)
+ if (EVDW_PME(fr->vdwtype))
+ {
+ c6A = c6Ai * C6A[k];
+ if (bDoingLBRule)
+ {
+ c6A *= pow(0.5*(sigmaA[i]+sigmaA[k]), 6)*sigma3A[k];
+ }
+ }
+ if (qqA != 0.0 || c6A != 0.0)
{
rvec_sub(x[i], x[k], dx);
+ fscal = 0;
if (bMolPBC)
{
/* Cheap pbc_dx, assume excluded pairs are at short distance. */
}
}
dr2 = norm2(dx);
- /* Distance between two excluded particles may be zero in the
- * case of shells
+ /* Distance between two excluded particles
+ * may be zero in the case of shells
*/
if (dr2 != 0)
{
rinv = gmx_invsqrt(dr2);
rinv2 = rinv*rinv;
dr = 1.0/rinv;
-#ifdef TABLES
- r1t = tabscale*dr;
- n0 = r1t;
- assert(n0 >= 3);
- n1 = 12*n0;
- eps = r1t-n0;
- eps2 = eps*eps;
- nnn = n1;
- Y = VFtab[nnn];
- F = VFtab[nnn+1];
- Geps = eps*VFtab[nnn+2];
- Heps2 = eps2*VFtab[nnn+3];
- Fp = F+Geps+Heps2;
- VV = Y+eps*Fp;
- FF = Fp+Geps+2.0*Heps2;
- vc = qqA*(rinv-VV);
- fijC = qqA*FF;
- Vexcl += vc;
-
- fscal = vc*rinv2+fijC*tabscale*rinv;
- /* End of tabulated interaction part */
-#else
-
- /* This is the code you would want instead if not using
- * tables:
- */
- ewcdr = ewc*dr;
- vc = qqA*gmx_erf(ewcdr)*rinv;
- Vexcl += vc;
+ if (qqA != 0.0)
+ {
+ ewcdr = ewc_q*dr;
+ vc = qqA*gmx_erf(ewcdr)*rinv;
+ Vexcl_q += vc;
#ifdef GMX_DOUBLE
- /* Relative accuracy at R_ERF_R_INACC of 3e-10 */
+ /* Relative accuracy at R_ERF_R_INACC of 3e-10 */
#define R_ERF_R_INACC 0.006
#else
- /* Relative accuracy at R_ERF_R_INACC of 2e-5 */
+ /* Relative accuracy at R_ERF_R_INACC of 2e-5 */
#define R_ERF_R_INACC 0.1
#endif
- if (ewcdr > R_ERF_R_INACC)
- {
- fscal = rinv2*(vc - qqA*ewc*M_2_SQRTPI*exp(-ewcdr*ewcdr));
- }
- else
- {
- /* Use a fourth order series expansion for small ewcdr */
- fscal = ewc*ewc*qqA*vr0*(2.0/3.0 - 0.4*ewcdr*ewcdr);
+ if (ewcdr > R_ERF_R_INACC)
+ {
+ fscal = rinv2*(vc - qqA*ewc_q*M_2_SQRTPI*exp(-ewcdr*ewcdr));
+ }
+ else
+ {
+ /* Use a fourth order series expansion for small ewcdr */
+ fscal = ewc_q*ewc_q*qqA*vr0_q*(2.0/3.0 - 0.4*ewcdr*ewcdr);
+ }
+
+ /* The force vector is obtained by multiplication with
+ * the distance vector
+ */
+ svmul(fscal, dx, df);
+ rvec_inc(f[k], df);
+ rvec_dec(f[i], df);
+ for (iv = 0; (iv < DIM); iv++)
+ {
+ for (jv = 0; (jv < DIM); jv++)
+ {
+ dxdf_q[iv][jv] += dx[iv]*df[jv];
+ }
+ }
}
-#endif
- /* The force vector is obtained by multiplication with the
- * distance vector
- */
- svmul(fscal, dx, df);
- rvec_inc(f[k], df);
- rvec_dec(f[i], df);
- for (iv = 0; (iv < DIM); iv++)
+
+ if (c6A != 0.0)
{
- for (jv = 0; (jv < DIM); jv++)
+ rinv6 = rinv2*rinv2*rinv2;
+ ewcdr = ewc_lj*dr;
+ ewcdr2 = ewcdr*ewcdr;
+ ewcdr4 = ewcdr2*ewcdr2;
+ ewcdr5 = ewcdr4*ewcdr;
+ /* We get the excluded long-range contribution from -C6*(1-g(r))
+ * g(r) is also defined in the manual under LJ-PME
+ */
+ vc = -c6A*rinv6*(1.0 - exp(-ewcdr2)*(1 + ewcdr2 + 0.5*ewcdr4));
+ Vexcl_lj += vc;
+ /* The force is the derivative of the potential vc */
+ fscal = 6.0*vc*rinv + c6A*rinv6*exp(-ewcdr2)*ewc_lj*ewcdr5;
+
+ /* The force vector is obtained by
+ * multiplication with the distance
+ * vector
+ */
+ svmul(fscal, dx, df);
+ rvec_inc(f[k], df);
+ rvec_dec(f[i], df);
+ for (iv = 0; (iv < DIM); iv++)
{
- dxdf[iv][jv] += dx[iv]*df[jv];
+ for (jv = 0; (jv < DIM); jv++)
+ {
+ dxdf_lj[iv][jv] += dx[iv]*df[jv];
+ }
}
}
}
else
{
- Vexcl += qqA*vr0;
+ Vexcl_q += qqA*vr0_q;
+ Vexcl_lj += c6A*vr0_lj;
}
}
}
}
}
}
- else if (calc_excl_corr || dipole_coeff != 0)
+ else if (calc_excl_corr || dipole_coeff != 0 || EVDW_PME(fr->vdwtype))
{
for (i = start; (i < end); i++)
{
/* Initiate local variables (for this i-particle) to 0 */
qiA = chargeA[i]*one_4pi_eps;
qiB = chargeB[i]*one_4pi_eps;
-
+ if (EVDW_PME(fr->vdwtype))
+ {
+ c6Ai = C6A[i];
+ c6Bi = C6B[i];
+ if (bDoingLBRule)
+ {
+ c6Ai *= sigma3A[i];
+ c6Bi *= sigma3B[i];
+ }
+ }
if (calc_excl_corr)
{
i1 = excl->index[i];
{
qqA = qiA*chargeA[k];
qqB = qiB*chargeB[k];
- if (qqA != 0.0 || qqB != 0.0)
+ if (EVDW_PME(fr->vdwtype))
+ {
+ c6A = c6Ai*C6A[k];
+ c6B = c6Bi*C6B[k];
+ if (bDoingLBRule)
+ {
+ c6A *= pow(0.5*(sigmaA[i]+sigmaA[k]), 6)*sigma3A[k];
+ c6B *= pow(0.5*(sigmaB[i]+sigmaB[k]), 6)*sigma3B[k];
+ }
+ }
+ if (qqA != 0.0 || qqB != 0.0 || c6A != 0.0 || c6B != 0.0)
{
- qqL = L1*qqA + lambda*qqB;
+ fscal = 0;
+ qqL = L1_q*qqA + lambda_q*qqB;
+ if (EVDW_PME(fr->vdwtype))
+ {
+ c6L = L1_lj*c6A + lambda_lj*c6B;
+ }
rvec_sub(x[i], x[k], dx);
if (bMolPBC)
{
dr2 = norm2(dx);
if (dr2 != 0)
{
- rinv = gmx_invsqrt(dr2);
- rinv2 = rinv*rinv;
- dr = 1.0/rinv;
- v = gmx_erf(ewc*dr)*rinv;
- vc = qqL*v;
- Vexcl += vc;
- fscal = rinv2*(vc-qqL*ewc*M_2_SQRTPI*exp(-ewc*ewc*dr2));
- svmul(fscal, dx, df);
- rvec_inc(f[k], df);
- rvec_dec(f[i], df);
- for (iv = 0; (iv < DIM); iv++)
+ rinv = gmx_invsqrt(dr2);
+ rinv2 = rinv*rinv;
+ dr = 1.0/rinv;
+ if (qqA != 0.0 || qqB != 0.0)
{
- for (jv = 0; (jv < DIM); jv++)
+ v = gmx_erf(ewc_q*dr)*rinv;
+ vc = qqL*v;
+ Vexcl_q += vc;
+ fscal = rinv2*(vc-qqL*ewc_q*M_2_SQRTPI*exp(-ewc_q*ewc_q*dr2));
+ dvdl_excl_q += (qqB - qqA)*v;
+
+ svmul(fscal, dx, df);
+ rvec_inc(f[k], df);
+ rvec_dec(f[i], df);
+ for (iv = 0; (iv < DIM); iv++)
{
- dxdf[iv][jv] += dx[iv]*df[jv];
+ for (jv = 0; (jv < DIM); jv++)
+ {
+ dxdf_q[iv][jv] += dx[iv]*df[jv];
+ }
+ }
+ }
+
+ if ((c6A != 0.0 || c6B != 0.0) && EVDW_PME(fr->vdwtype))
+ {
+ rinv6 = rinv2*rinv2*rinv2;
+ ewcdr = ewc_lj*dr;
+ ewcdr2 = ewcdr*ewcdr;
+ ewcdr4 = ewcdr2*ewcdr2;
+ ewcdr5 = ewcdr4*ewcdr;
+ v = -rinv6*(1.0 - exp(-ewcdr2)*(1 + ewcdr2 + 0.5*ewcdr4));
+ vc = c6L*v;
+ Vexcl_lj += vc;
+ fscal = 6.0*vc*rinv + c6L*rinv6*exp(-ewcdr2)*ewc_lj*ewcdr5;
+ dvdl_excl_lj += (c6B - c6A)*v;
+ svmul(fscal, dx, df);
+ rvec_inc(f[k], df);
+ rvec_dec(f[i], df);
+ for (iv = 0; (iv < DIM); iv++)
+ {
+ for (jv = 0; (jv < DIM); jv++)
+ {
+ dxdf_lj[iv][jv] += dx[iv]*df[jv];
+ }
}
}
- dvdl_excl += (qqB - qqA)*v;
}
else
{
- Vexcl += qqL*vr0;
- dvdl_excl += (qqB - qqA)*vr0;
+ Vexcl_q += qqL*vr0_q;
+ dvdl_excl_q += (qqB - qqA)*vr0_q;
+ Vexcl_lj += c6L*vr0_lj;
+ dvdl_excl_lj += (c6B - c6A)*vr0_lj;
}
}
}
{
for (j = 0; (j < DIM); j++)
{
- f[i][j] -= L1*dipcorrA[j]*chargeA[i]
- + lambda*dipcorrB[j]*chargeB[i];
+ f[i][j] -= L1_q*dipcorrA[j]*chargeA[i]
+ + lambda_q*dipcorrB[j]*chargeB[i];
}
}
}
{
for (jv = 0; (jv < DIM); jv++)
{
- vir[iv][jv] += 0.5*dxdf[iv][jv];
+ vir_q[iv][jv] += 0.5*dxdf_q[iv][jv];
+ vir_lj[iv][jv] += 0.5*dxdf_lj[iv][jv];
}
}
+ Vself_q[0] = 0;
+ Vself_q[1] = 0;
+ Vself_lj[0] = 0;
+ Vself_lj[1] = 0;
- Vself[0] = 0;
- Vself[1] = 0;
/* Global corrections only on master process */
if (MASTER(cr) && thread == 0)
{
if (calc_excl_corr)
{
/* Self-energy correction */
- Vself[q] = ewc*one_4pi_eps*fr->q2sum[q]*M_1_SQRTPI;
+ Vself_q[q] = ewc_q*one_4pi_eps*fr->q2sum[q]*M_1_SQRTPI;
+ if (EVDW_PME(fr->vdwtype))
+ {
+ Vself_lj[q] = -pow(ewc_lj, 6)*fr->c6sum[q];
+ }
}
/* Apply surface dipole correction:
}
}
}
-
if (!bFreeEnergy)
{
- enercorr = Vdipole[0] - Vself[0] - Vexcl;
+ *Vcorr_q = Vdipole[0] - Vself_q[0] - Vexcl_q;
+ if (EVDW_PME(fr->vdwtype))
+ {
+ *Vcorr_lj = -Vself_lj[0] - Vexcl_lj;
+ }
}
else
{
- enercorr = L1*(Vdipole[0] - Vself[0])
- + lambda*(Vdipole[1] - Vself[1])
- - Vexcl;
- *dvdlambda += Vdipole[1] - Vself[1]
- - (Vdipole[0] - Vself[0]) - dvdl_excl;
+ *Vcorr_q = L1_q*(Vdipole[0] - Vself_q[0])
+ + lambda_q*(Vdipole[1] - Vself_q[1])
+ - Vexcl_q;
+ *dvdlambda_q += Vdipole[1] - Vself_q[1]
+ - (Vdipole[0] - Vself_q[0]) - dvdl_excl_q;
+ if (EVDW_PME(fr->vdwtype))
+ {
+ *Vcorr_lj = -(L1_lj*Vself_lj[0] + lambda_lj*Vself_lj[1]) - Vexcl_lj;
+ *dvdlambda_lj += -Vself_lj[1] + Vself_lj[0] - dvdl_excl_lj;
+ }
}
if (debug)
{
fprintf(debug, "Long Range corrections for Ewald interactions:\n");
fprintf(debug, "start=%d,natoms=%d\n", start, end-start);
- fprintf(debug, "q2sum = %g, Vself=%g\n",
- L1*q2sumA+lambda*q2sumB, L1*Vself[0]+lambda*Vself[1]);
- fprintf(debug, "Long Range correction: Vexcl=%g\n", Vexcl);
+ fprintf(debug, "q2sum = %g, Vself_q=%g c6sum = %g, Vself_lj=%g\n",
+ L1_q*fr->q2sum[0]+lambda_q*fr->q2sum[1], L1_q*Vself_q[0]+lambda_q*Vself_q[1], L1_lj*fr->c6sum[0]+lambda_lj*fr->c6sum[1], L1_lj*Vself_lj[0]+lambda_lj*Vself_lj[1]);
+ fprintf(debug, "Electrostatic Long Range correction: Vexcl=%g\n", Vexcl_q);
+ fprintf(debug, "Lennard-Jones Long Range correction: Vexcl=%g\n", Vexcl_lj);
if (MASTER(cr) && thread == 0)
{
if (epsilon_surface > 0 || ewald_geometry == eewg3DC)
{
fprintf(debug, "Total dipole correction: Vdipole=%g\n",
- L1*Vdipole[0]+lambda*Vdipole[1]);
+ L1_q*Vdipole[0]+lambda_q*Vdipole[1]);
}
}
}
-
- /* Return the correction to the energy */
- return enercorr;
}
real ewald_charge_correction(t_commrec *cr, t_forcerec *fr, real lambda,
/* Apply charge correction */
vol = box[XX][XX]*box[YY][YY]*box[ZZ][ZZ];
- fac = M_PI*ONE_4PI_EPS0/(fr->epsilon_r*2.0*vol*vol*sqr(fr->ewaldcoeff));
+ fac = M_PI*ONE_4PI_EPS0/(fr->epsilon_r*2.0*vol*vol*sqr(fr->ewaldcoeff_q));
qs2A = fr->qsum[0]*fr->qsum[0];
qs2B = fr->qsum[1]*fr->qsum[1];
/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GROningen Mixture of Alchemy and Childrens' Stories
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
/* This file is completely threadsafe - keep it that way! */
#ifdef HAVE_CONFIG_H
def_nofc ("COUL_LR", "Coulomb (LR)" ),
def_nofc ("RF_EXCL", "RF excl." ),
def_nofc ("COUL_RECIP", "Coul. recip." ),
+ def_nofc ("LJ_RECIP", "LJ recip." ),
def_nofc ("DPD", "DPD" ),
def_bondnb ("POLARIZATION", "Polarization", 2, 1, 0, 0, polarize ),
def_bonded ("WATERPOL", "Water Pol.", 5, 6, 0, eNR_WPOL, water_pol ),
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
- *
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This file is part of Gromacs Copyright (c) 1991-2008
- * David van der Spoel, Erik Lindahl, Berk Hess, University of Groningen.
+ * Copyright (c) 1991-2008 David van der Spoel, Erik Lindahl, Berk Hess, University of Groningen.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
*
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * Gnomes, ROck Monsters And Chili Sauce
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifdef HAVE_CONFIG_H
mtop->maxresnr = gmx_mtop_maxresnr(mtop, mtop->maxres_renum);
}
+void gmx_mtop_count_atomtypes(const gmx_mtop_t *mtop, int state, int typecount[])
+{
+ int i, mb, nmol, tpi;
+ t_atoms *atoms;
+
+ for (i = 0; i < mtop->ffparams.atnr; ++i)
+ {
+ typecount[i] = 0;
+ }
+ for (mb = 0; mb < mtop->nmolblock; ++mb)
+ {
+ nmol = mtop->molblock[mb].nmol;
+ atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
+ for (i = 0; i < atoms->nr; ++i)
+ {
+ if (state == 0)
+ {
+ tpi = atoms->atom[i].type;
+ }
+ else
+ {
+ tpi = atoms->atom[i].typeB;
+ }
+ typecount[tpi] += nmol;
+ }
+ }
+}
+
int ncg_mtop(const gmx_mtop_t *mtop)
{
int ncg;
/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GROningen Mixture of Alchemy and Childrens' Stories
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
"3d", "3dc", NULL
};
+const char *eljpme_names[eljpmeNR+1] = {
+ "Geometric", "Lorentz-Berthelot", NULL
+};
+
const char *evdw_names[evdwNR+1] = {
- "Cut-off", "Switch", "Shift", "User", "Encad-shift", NULL
+ "Cut-off", "Switch", "Shift", "User", "Encad-shift",
+ "PME", NULL
};
const char *econstr_names[econtNR+1] = {
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GROningen Mixture of Alchemy and Childrens' Stories
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
facel = fr->epsfac;
krf = fr->k_rf;
crf = fr->c_rf;
- ewc = fr->ewaldcoeff;
+ ewc = fr->ewaldcoeff_q;
Vc = kernel_data->energygrp_elec;
typeA = mdatoms->typeA;
typeB = mdatoms->typeB;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
vdwtype = mdatoms->typeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_FDV0;
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
ewtab = fr->ic->tabq_coul_F;
/* #if 'Ewald' in KERNEL_ELEC */
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
- beta = _mm_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm_mul_ps(beta,beta);
beta3 = _mm_mul_ps(beta,beta2);
/* #if KERNEL_VF=='Force' and KERNEL_MOD_ELEC!='PotentialSwitch' */
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
/* #if 'Ewald' in KERNEL_ELEC */
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
- beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_pd(beta,beta);
beta3 = _mm256_mul_pd(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
vdwtype = mdatoms->typeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
/* #if 'Ewald' in KERNEL_ELEC */
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
- beta = _mm256_set1_ps(fr->ic->ewaldcoeff);
+ beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
beta2 = _mm256_mul_ps(beta,beta);
beta3 = _mm256_mul_ps(beta,beta2);
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
- *
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GROningen Mixture of Alchemy and Childrens' Stories
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
PI("nkz", ir->nkz);
PI("pme-order", ir->pme_order);
PR("ewald-rtol", ir->ewald_rtol);
+ PR("ewald-rtol-lj", ir->ewald_rtol_lj);
PR("ewald-geometry", ir->ewald_geometry);
PR("epsilon-surface", ir->epsilon_surface);
PS("optimize-fft", EBOOL(ir->bOptFFT));
+ PS("lj-pme-comb-rule", ELJPMECOMBNAMES(ir->ljpme_combination_rule));
PS("ePBC", EPBC(ir->ePBC));
PS("bPeriodicMols", EBOOL(ir->bPeriodicMols));
PS("bContinuation", EBOOL(ir->bContinuation));
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.03
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
const atom_nonbonded_kinetic_prop_t *prop,
int nmol)
{
- verletbuf_atomtype_t *att;
+ verletbuf_atomtype_t *att;
int natt, i;
if (prop->mass == 0)
}
}
-static void get_vsite_masses(const gmx_moltype_t *moltype,
+static void get_vsite_masses(const gmx_moltype_t *moltype,
const gmx_ffparams_t *ffparams,
- real *vsite_m,
- int *n_nonlin_vsite)
+ real *vsite_m,
+ int *n_nonlin_vsite)
{
int ft, i;
const t_ilist *il;
}
prop[a].type = atoms->atom[a].type;
prop[a].q = atoms->atom[a].q;
- /* We consider an atom constrained, #DOF=2, when it is
+ /* We consider an atom constrained, #DOF=2, when it is
* connected with constraints to (at least one) atom with
* a mass of more than 0.4x its own mass. This is not a critical
* parameter, since with roughly equal masses the unconstrained
{
fprintf(debug, "type %d: m %5.2f t %d q %6.3f con %d con_m %5.3f con_l %5.3f n %d\n",
a, att[a].prop.mass, att[a].prop.type, att[a].prop.q,
- att[a].prop.bConstr, att[a].prop.con_mass, att[a].prop.con_len,
+ att[a].prop.bConstr, att[a].prop.con_mass, att[a].prop.con_len,
att[a].n);
}
}
* into account. If an atom has multiple constraints, this will result in
* an overestimate of the displacement, which gives a larger drift and buffer.
*/
-static void constrained_atom_sigma2(real kT_fac,
+static void constrained_atom_sigma2(real kT_fac,
const atom_nonbonded_kinetic_prop_t *prop,
- real *sigma2_2d,
- real *sigma2_3d)
+ real *sigma2_2d,
+ real *sigma2_3d)
{
real sigma2_rot;
real com_dist;
*sigma2_3d = kT_fac/(prop->mass + prop->con_mass);
}
-static void get_atom_sigma2(real kT_fac,
+static void get_atom_sigma2(real kT_fac,
const atom_nonbonded_kinetic_prop_t *prop,
- real *sigma2_2d,
- real *sigma2_3d)
+ real *sigma2_2d,
+ real *sigma2_3d)
{
if (prop->bConstr)
{
tj = att[j].prop.type;
/* Add up the up to four independent variances */
- s2 = s2i_2d + s2i_3d + s2j_2d + s2j_3d;
+ s2 = s2i_2d + s2i_3d + s2j_2d + s2j_3d;
/* Note that attractive and repulsive potentials for individual
* pairs will partially cancel.
md_ljr = reppow*pow(ir->rvdw, -(reppow+1));
/* The contribution of the second derivative is negligible */
}
+ else if (EVDW_PME(ir->vdwtype))
+ {
+ real b, r, br, br2, br4, br6;
+ b = calc_ewaldcoeff_lj(ir->rvdw, ir->ewald_rtol_lj);
+ r = ir->rvdw;
+ br = b*r;
+ br2 = br*br;
+ br4 = br2*br2;
+ br6 = br4*br2;
+ /* -dV/dr of g(br)*r^-6 [where g(x) = exp(-x^2)(1+x^2+x^4/2), see LJ-PME equations in manual] and r^-reppow */
+ md_ljd = -exp(-br2)*(br6 + 3.0*br4 + 6.0*br2 + 6.0)*pow(r, -7.0);
+ md_ljr = reppow*pow(r, -(reppow+1));
+ /* The contribution of the second derivative is negligible */
+ }
else
{
gmx_fatal(FARGS, "Energy drift calculation is only implemented for plain cut-off Lennard-Jones interactions");
{
real b, rc, br;
- b = calc_ewaldcoeff(ir->rcoulomb, ir->ewald_rtol);
+ b = calc_ewaldcoeff_q(ir->rcoulomb, ir->ewald_rtol);
rc = ir->rcoulomb;
br = b*rc;
md_el = elfac*(b*exp(-br*br)*M_2_SQRTPI/rc + gmx_erfc(br)/(rc*rc));
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
sprintf(err_buf, "Can only use expanded ensemble with md-vv for now; should be supported for other integrators in 5.0");
CHECK(!(EI_VV(ir->eI)) && (ir->efep == efepEXPANDED));
-
+
sprintf(err_buf, "Free-energy not implemented for Ewald");
CHECK(ir->coulombtype == eelEWALD);
}
}
- if (EEL_PME(ir->coulombtype))
+ if (EVDW_PME(ir->vdwtype))
+ {
+ if (EVDW_MIGHT_BE_ZERO_AT_CUTOFF(ir->vdwtype))
+ {
+ sprintf(err_buf, "With vdwtype = %s, rvdw must be <= rlist",
+ evdw_names[ir->vdwtype]);
+ CHECK(ir->rvdw > ir->rlist);
+ }
+ else
+ {
+ sprintf(err_buf,
+ "With vdwtype = %s, rvdw must be equal to rlist\n",
+ evdw_names[ir->vdwtype]);
+ CHECK(ir->rvdw != ir->rlist);
+ }
+ }
+
+ if (EEL_PME(ir->coulombtype) || EVDW_PME(ir->vdwtype))
{
if (ir->pme_order < 3)
{
CTYPE ("EWALD/PME/PPPM parameters");
ITYPE ("pme-order", ir->pme_order, 4);
RTYPE ("ewald-rtol", ir->ewald_rtol, 0.00001);
+ RTYPE ("ewald-rtol-lj", ir->ewald_rtol_lj, 0.001);
+ EETYPE("lj-pme-comb-rule", ir->ljpme_combination_rule, eljpme_names);
EETYPE("ewald-geometry", ir->ewald_geometry, eewg_names);
RTYPE ("epsilon-surface", ir->epsilon_surface, 0.0);
EETYPE("optimize-fft", ir->bOptFFT, yesno_names);
return (AbsRef[XX] != 0 && AbsRef[YY] != 0 && AbsRef[ZZ] != 0);
}
+static void
+check_combination_rule_differences(const gmx_mtop_t *mtop, int state,
+ gmx_bool *bC6ParametersWorkWithGeometricRules,
+ gmx_bool *bC6ParametersWorkWithLBRules,
+ gmx_bool *bLBRulesPossible)
+{
+ int ntypes, tpi, tpj, thisLBdiff, thisgeomdiff;
+ int *typecount;
+ real tol;
+#if (defined SIZEOF_LONG_LONG_INT) && (SIZEOF_LONG_LONG_INT >= 8)
+ long long int npair, npair_ij;
+#else
+ double npair, npair_ij;
+#endif
+ double geometricdiff, LBdiff;
+ double c6i, c6j, c12i, c12j;
+ double c6, c6_geometric, c6_LB;
+ double sigmai, sigmaj, epsi, epsj;
+ gmx_bool bCanDoLBRules, bCanDoGeometricRules;
+ const char *ptr;
+
+ /* A tolerance of 1e-5 seems reasonable for (possibly hand-typed)
+ * force-field floating point parameters.
+ */
+ tol = 1e-5;
+ ptr = getenv("GMX_LJCOMB_TOL");
+ if (ptr != NULL)
+ {
+ double dbl;
+
+ sscanf(ptr, "%lf", &dbl);
+ tol = dbl;
+ }
+
+ *bC6ParametersWorkWithLBRules = TRUE;
+ *bC6ParametersWorkWithGeometricRules = TRUE;
+ bCanDoLBRules = TRUE;
+ bCanDoGeometricRules = TRUE;
+ npair = 0;
+ ntypes = mtop->ffparams.atnr;
+ snew(typecount, ntypes);
+ gmx_mtop_count_atomtypes(mtop, state, typecount);
+ geometricdiff = LBdiff = 0.0;
+ *bLBRulesPossible = TRUE;
+ for (tpi = 0; tpi < ntypes; ++tpi)
+ {
+ c6i = mtop->ffparams.iparams[(ntypes + 1) * tpi].lj.c6;
+ c12i = mtop->ffparams.iparams[(ntypes + 1) * tpi].lj.c12;
+ for (tpj = tpi; tpj < ntypes; ++tpj)
+ {
+ c6j = mtop->ffparams.iparams[(ntypes + 1) * tpj].lj.c6;
+ c12j = mtop->ffparams.iparams[(ntypes + 1) * tpj].lj.c12;
+ c6 = mtop->ffparams.iparams[ntypes * tpi + tpj].lj.c6;
+ c6_geometric = sqrt(c6i * c6j);
+ if (!gmx_numzero(c6_geometric))
+ {
+ if (!gmx_numzero(c12i) && !gmx_numzero(c12j))
+ {
+ sigmai = pow(c12i / c6i, 1.0/6.0);
+ sigmaj = pow(c12j / c6j, 1.0/6.0);
+ epsi = c6i * c6i /(4.0 * c12i);
+ epsj = c6j * c6j /(4.0 * c12j);
+ c6_LB = 4.0 * pow(epsi * epsj, 1.0/2.0) * pow(0.5 * (sigmai + sigmaj), 6);
+ }
+ else
+ {
+ *bLBRulesPossible = FALSE;
+ c6_LB = c6_geometric;
+ }
+ bCanDoLBRules = gmx_within_tol(c6_LB, c6, tol);
+ }
+
+ if (FALSE == bCanDoLBRules)
+ {
+ *bC6ParametersWorkWithLBRules = FALSE;
+ }
+
+ bCanDoGeometricRules = gmx_within_tol(c6_geometric, c6, tol);
+
+ if (FALSE == bCanDoGeometricRules)
+ {
+ *bC6ParametersWorkWithGeometricRules = FALSE;
+ }
+ }
+ }
+ sfree(typecount);
+}
+
+static void
+check_combination_rules(const t_inputrec *ir, const gmx_mtop_t *mtop,
+ warninp_t wi)
+{
+ char err_buf[256];
+ gmx_bool bLBRulesPossible, bC6ParametersWorkWithGeometricRules, bC6ParametersWorkWithLBRules;
+
+ check_combination_rule_differences(mtop, 0,
+ &bC6ParametersWorkWithGeometricRules,
+ &bC6ParametersWorkWithLBRules,
+ &bLBRulesPossible);
+ if (ir->ljpme_combination_rule == eljpmeLB)
+ {
+ if (FALSE == bC6ParametersWorkWithLBRules || FALSE == bLBRulesPossible)
+ {
+ warning(wi, "You are using arithmetic-geometric combination rules "
+ "in LJ-PME, but your non-bonded C6 parameters do not "
+ "follow these rules.");
+ }
+ }
+ else
+ {
+ if (FALSE == bC6ParametersWorkWithGeometricRules)
+ {
+ if (ir->eDispCorr != edispcNO)
+ {
+ warning_note(wi, "You are using geometric combination rules in "
+ "LJ-PME, but your non-bonded C6 parameters do "
+ "not follow these rules. "
+ "If your force field uses Lorentz-Berthelot combination rules this "
+ "will introduce small errors in the forces and energies in "
+ "your simulations. Dispersion correction will correct total "
+ "energy and/or pressure, but not forces or surface tensions. "
+ "Please check the LJ-PME section in the manual "
+ "before proceeding further.");
+ }
+ else
+ {
+ warning_note(wi, "You are using geometric combination rules in "
+ "LJ-PME, but your non-bonded C6 parameters do "
+ "not follow these rules. "
+ "If your force field uses Lorentz-Berthelot combination rules this "
+ "will introduce small errors in the forces and energies in "
+ "your simulations. Consider using dispersion correction "
+ "for the total energy and pressure. "
+ "Please check the LJ-PME section in the manual "
+ "before proceeding further.");
+ }
+ }
+ }
+}
+
void triple_check(const char *mdparin, t_inputrec *ir, gmx_mtop_t *sys,
warninp_t wi)
{
}
}
+ /* Check if combination rules used in LJ-PME are the same as in the force field */
+ if (EVDW_PME(ir->vdwtype))
+ {
+ check_combination_rules(ir, sys, wi);
+ }
+
/* Generalized reaction field */
if (ir->opts.ngtc == 0)
{
/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * Gromacs Runs On Most of All Computer Systems
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef _coulomb_h
/* initialize the ewald table (as found in the t_forcerec) */
real
-calc_ewaldcoeff(real rc, real dtol);
+calc_ewaldcoeff_q(real rc, real dtol);
/* Determines the Ewald parameter, both for Ewald and PME */
+extern real calc_ewaldcoeff_lj(real rc, real dtol);
+/* Determines the Ewald parameters for LJ-PME */
real
do_ewald(t_inputrec *ir,
ewald_tab_t et);
/* Do an Ewald calculation for the long range electrostatics. */
-real
+void
ewald_LRcorrection(int start, int end,
t_commrec *cr, int thread, t_forcerec *fr,
real *chargeA, real *chargeB,
+ real *C6A, real *C6B,
+ real *sigmaA, real *sigmaB,
+ real *sigma3A, real *sigma3B,
gmx_bool calc_excl_corr,
t_blocka *excl, rvec x[],
matrix box, rvec mu_tot[],
int ewald_geometry, real epsilon_surface,
- rvec *f, tensor vir,
- real lambda, real *dvdlambda);
-/* Calculate the Long range correction to the Ewald sum,
- * due to excluded pairs and/or surface dipole terms.
+ rvec *f, tensor vir_q, tensor vir_lj,
+ real *Vcorr_q, real *Vcorr_lj,
+ real lambda_q, real lambda_lj,
+ real *dvdlambda_q, real *dvdlambda_lj);
+/* Calculate the Long range correction to the Ewald sums,
+ * electrostatic and/or LJ, due to excluded pairs and/or
+ * surface dipole terms.
*/
real
/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * Gromacs Runs On Most of All Computer Systems
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#include "typedefs.h"
void
gmx_mtop_finalize(gmx_mtop_t *mtop);
+/* Counts the number of atoms of each type. State should be 0 for
+ * state A and 1 for state B types. typecount should have at
+ * least mtop->ffparams.atnr elements.
+ */
+void
+gmx_mtop_count_atomtypes(const gmx_mtop_t *mtop, int state, int typecount[]);
/* Returns the total number of charge groups in mtop */
int
/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * Gromacs Runs On Most of All Computer Systems
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef _names_h
extern const char *eel_names[eelNR+1];
extern const char *eewg_names[eewgNR+1];
extern const char *evdw_names[evdwNR+1];
+extern const char *eljpme_names[eljpmeNR+1];
extern const char *econstr_names[econtNR+1];
extern const char *ptype_str[eptNR+1];
extern const char *egrp_nm[egNR+1];
#define EADRESSTYPE(e) ENUM_NAME(e, eAdressNR, eAdresstype_names)
#define EADRESSICTYPE(e) ENUM_NAME(e, eAdressICNR, eAdressICtype_names)
#define EADRESSSITETYPE(e) ENUM_NAME(e, eAdressSITENR, eAdressSITEtype_names)
+#define ELJPMECOMBNAMES(e) ENUM_NAME(e, eljpmeNR, eljpme_names)
#ifdef __cplusplus
}
/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * Gromacs Runs On Most of All Computer Systems
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef _pme_h
int gmx_pme_init(gmx_pme_t *pmedata, t_commrec *cr,
int nnodes_major, int nnodes_minor,
t_inputrec *ir, int homenr,
- gmx_bool bFreeEnergy, gmx_bool bReproducible, int nthread);
+ gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
+ gmx_bool bReproducible, int nthread);
/* Initialize the pme data structures resepectively.
* Return value 0 indicates all well, non zero is an error code.
*/
#define GMX_PME_CALC_ENER_VIR (1<<3)
/* This forces the grid to be backtransformed even without GMX_PME_CALC_F */
#define GMX_PME_CALC_POT (1<<4)
+
+/* These values label bits used for sending messages to PME nodes using the
+ * routines in pme_pp.c and shouldn't conflict with the flags used there
+ */
+#define GMX_PME_DO_COULOMB (1<<13)
+#define GMX_PME_DO_LJ (1<<14)
+#define GMX_PME_LJ_LB (1<<15)
+
#define GMX_PME_DO_ALL_F (GMX_PME_SPREAD_Q | GMX_PME_SOLVE | GMX_PME_CALC_F)
int gmx_pme_do(gmx_pme_t pme,
int start, int homenr,
rvec x[], rvec f[],
real chargeA[], real chargeB[],
+ real c6A[], real c6B[],
+ real sigmaA[], real sigmaB[],
matrix box, t_commrec *cr,
int maxshift_x, int maxshift_y,
t_nrnb *nrnb, gmx_wallcycle_t wcycle,
- matrix lrvir, real ewaldcoeff,
- real *energy, real lambda,
- real *dvdlambda, int flags);
-/* Do a PME calculation for the long range electrostatics.
+ matrix vir_q, real ewaldcoeff_q,
+ matrix vir_lj, real ewaldcoeff_lj,
+ real *energy_q, real *energy_lj,
+ real lambda_q, real lambda_lj,
+ real *dvdlambda_q, real *dvdlambda_lj,
+ int flags);
+/* Do a PME calculation for the long range electrostatics and/or LJ.
* flags, defined above, determine which parts of the calculation are performed.
* Return value 0 indicates all well, non zero is an error code.
*/
t_commrec *cr, t_nrnb *mynrnb,
gmx_wallcycle_t wcycle,
gmx_walltime_accounting_t walltime_accounting,
- real ewaldcoeff,
+ real ewaldcoeff_q, real ewaldcoeff_lj,
t_inputrec *ir);
/* Called on the nodes that do PME exclusively (as slaves)
*/
gmx_pme_pp_t gmx_pme_pp_init(t_commrec *cr);
/* Initialize the PME-only side of the PME <-> PP communication */
-void gmx_pme_send_q(t_commrec *cr,
- gmx_bool bFreeEnergy, real *chargeA, real *chargeB,
- int maxshift_x, int maxshift_y);
+void gmx_pme_send_parameters(t_commrec *cr,
+ gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
+ real *chargeA, real *chargeB,
+ real *c6A, real *c6B, real *sigmaA, real *sigmaB,
+ int maxshift_x, int maxshift_y);
/* Send the charges and maxshift to out PME-only node. */
-void gmx_pme_send_x(t_commrec *cr, matrix box, rvec *x,
- gmx_bool bFreeEnergy, real lambda,
- gmx_bool bEnerVir,
- gmx_large_int_t step);
+void gmx_pme_send_coordinates(t_commrec *cr, matrix box, rvec *x,
+ gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
+ real lambda_q, real lambda_lj,
+ gmx_bool bEnerVir, int pme_flags,
+ gmx_large_int_t step);
/* Send the coordinates to our PME-only node and request a PME calculation */
void gmx_pme_send_finish(t_commrec *cr);
/* Tell our PME-only node to finish */
-void gmx_pme_send_switchgrid(t_commrec *cr, ivec grid_size, real ewaldcoeff);
+void gmx_pme_send_switchgrid(t_commrec *cr, ivec grid_size, real ewaldcoeff_q, real ewaldcoeff_lj);
/* Tell our PME-only node to switch to a new grid size */
void gmx_pme_send_resetcounters(t_commrec *cr, gmx_large_int_t step);
/* Tell our PME-only node to reset all cycle and flop counters */
void gmx_pme_receive_f(t_commrec *cr,
- rvec f[], matrix vir,
- real *energy, real *dvdlambda,
+ rvec f[], matrix vir_q, real *energy_q,
+ matrix vir_lj, real *energy_lj,
+ real *dvdlambda_q, real *dvdlambda_lj,
float *pme_cycles);
/* PP nodes receive the long range forces from the PME nodes */
pmerecvqxRESETCOUNTERS /* reset the cycle and flop counters */
};
-int gmx_pme_recv_q_x(gmx_pme_pp_t pme_pp,
- int *natoms,
- real **chargeA, real **chargeB,
- matrix box, rvec **x, rvec **f,
- int *maxshift_x, int *maxshift_y,
- gmx_bool *bFreeEnergy, real *lambda,
- gmx_bool *bEnerVir,
- gmx_large_int_t *step,
- ivec grid_size, real *ewaldcoeff);
+int gmx_pme_recv_params_coords(gmx_pme_pp_t pme_pp,
+ int *natoms,
+ real **chargeA, real **chargeB,
+ real **c6A, real **c6B,
+ real **sigmaA, real **sigmaB,
+ matrix box, rvec **x, rvec **f,
+ int *maxshift_x, int *maxshift_y,
+ gmx_bool *bFreeEnergy_q, gmx_bool *bFreeEnergy_lj,
+ real *lambda_q, real *lambda_lj,
+ gmx_bool *bEnerVir, int *pme_flags,
+ gmx_large_int_t *step,
+ ivec grid_size, real *ewaldcoeff_q, real *ewaldcoeff_lj);
;
/* With return value:
* pmerecvqxX: all parameters set, chargeA and chargeB can be NULL
*/
void gmx_pme_send_force_vir_ener(gmx_pme_pp_t pme_pp,
- rvec *f, matrix vir,
- real energy, real dvdlambda,
+ rvec *f, matrix vir_q, real energy_q,
+ matrix vir_lj, real energy_lj,
+ real dvdlambda_q, real dvdlambda_lj,
float cycles);
/* Send the PME mesh force, virial and energy to the PP-only nodes */
/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GRoups of Organic Molecules in ACtion for Science
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef _commrec_h
#define _commrec_h
gmx_bool pme_receive_vir_ener;
gmx_pme_comm_n_box_p_t cnb;
int nreq_pme;
- MPI_Request req_pme[4];
+ MPI_Request req_pme[8];
/* The communication setup, identical for each cell, cartesian index */
/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GRoups of Organic Molecules in ACtion for Science
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef ENUMS_H_
#define EEL_RF(e) ((e) == eelRF || (e) == eelGRF || (e) == eelRF_NEC || (e) == eelRF_ZERO )
#define EEL_PME(e) ((e) == eelPME || (e) == eelPMESWITCH || (e) == eelPMEUSER || (e) == eelPMEUSERSWITCH || (e) == eelP3M_AD)
+#define EEL_EWALD(e) (EEL_PME(e) || (e) == eelEWALD)
#define EEL_FULL(e) (EEL_PME(e) || (e) == eelPOISSON || (e) == eelEWALD)
#define EEL_SWITCHED(e) ((e) == eelSWITCH || (e) == eelSHIFT || (e) == eelENCADSHIFT || (e) == eelPMESWITCH || (e) == eelPMEUSERSWITCH)
#define EEL_MIGHT_BE_ZERO_AT_CUTOFF(e) (EEL_IS_ZERO_AT_CUTOFF(e) || (e) == eelUSER || (e) == eelPMEUSER)
enum {
- evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwENCADSHIFT, evdwNR
+ evdwCUT, evdwSWITCH, evdwSHIFT, evdwUSER, evdwENCADSHIFT,
+ evdwPME, evdwNR
};
+enum {
+ eljpmeGEOM, eljpmeLB, eljpmeNR
+};
+
+#define EVDW_PME(e) ((e) == evdwPME)
+
#define EVDW_SWITCHED(e) ((e) == evdwSWITCH || (e) == evdwSHIFT || (e) == evdwENCADSHIFT)
#define EVDW_IS_ZERO_AT_CUTOFF(e) EVDW_SWITCHED(e)
/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GRoups of Organic Molecules in ACtion for Science
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#include "ns.h"
rvec *fshift;
real ener[F_NRE];
gmx_grppairener_t grpp;
- real Vcorr;
+ real Vcorr_q;
+ real Vcorr_lj;
real dvdl[efptNR];
- tensor vir;
+ tensor vir_q;
+ tensor vir_lj;
} f_thread_t;
typedef struct {
/* Charge sum and dipole for topology A/B ([0]/[1]) for Ewald corrections */
double qsum[2];
double q2sum[2];
+ double c6sum[2];
rvec mu_tot[2];
/* Dispersion correction stuff */
/* Long-range forces and virial for PPPM/PME/Ewald */
gmx_pme_t pmedata;
+ int ljpme_combination_rule;
tensor vir_el_recip;
+ tensor vir_lj_recip;
/* PME/Ewald stuff */
gmx_bool bEwald;
- real ewaldcoeff;
+ real ewaldcoeff_q;
+ real ewaldcoeff_lj;
ewald_tab_t ewald_table;
/* Virial Stuff */
/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GRoups of Organic Molecules in ACtion for Science
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
F_COUL_LR,
F_RF_EXCL,
F_COUL_RECIP,
+ F_LJ_RECIP,
F_DPD,
F_POLARIZATION,
F_WATER_POL,
/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GRoups of Organic Molecules in ACtion for Science
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef _inputrec_h_
#define _inputrec_h_
} t_adress;
typedef struct {
- int eI; /* Integration method */
- gmx_large_int_t nsteps; /* number of steps to be taken */
- int simulation_part; /* Used in checkpointing to separate chunks */
- gmx_large_int_t init_step; /* start at a stepcount >0 (used w. tpbconv) */
- int nstcalcenergy; /* frequency of energy calc. and T/P coupl. upd. */
- int cutoff_scheme; /* group or verlet cutoffs */
- int ns_type; /* which ns method should we use? */
- int nstlist; /* number of steps before pairlist is generated */
- int ndelta; /* number of cells per rlong */
- int nstcomm; /* number of steps after which center of mass */
+ int eI; /* Integration method */
+ gmx_large_int_t nsteps; /* number of steps to be taken */
+ int simulation_part; /* Used in checkpointing to separate chunks */
+ gmx_large_int_t init_step; /* start at a stepcount >0 (used w. tpbconv) */
+ int nstcalcenergy; /* frequency of energy calc. and T/P coupl. upd. */
+ int cutoff_scheme; /* group or verlet cutoffs */
+ int ns_type; /* which ns method should we use? */
+ int nstlist; /* number of steps before pairlist is generated */
+ int ndelta; /* number of cells per rlong */
+ int nstcomm; /* number of steps after which center of mass */
/* motion is removed */
- int comm_mode; /* Center of mass motion removal algorithm */
- int nstcheckpoint; /* checkpointing frequency */
- int nstlog; /* number of steps after which print to logfile */
- int nstxout; /* number of steps after which X is output */
- int nstvout; /* id. for V */
- int nstfout; /* id. for F */
- int nstenergy; /* number of steps after which energies printed */
- int nstxtcout; /* id. for compressed trj (.xtc) */
- double init_t; /* initial time (ps) */
- double delta_t; /* time step (ps) */
- real xtcprec; /* precision of xtc file */
- real fourier_spacing; /* requested fourier_spacing, when nk? not set */
- int nkx, nky, nkz; /* number of k vectors in each spatial dimension*/
- /* for fourier methods for long range electrost.*/
- int pme_order; /* interpolation order for PME */
- real ewald_rtol; /* Real space tolerance for Ewald, determines */
- /* the real/reciprocal space relative weight */
- int ewald_geometry; /* normal/3d ewald, or pseudo-2d LR corrections */
- real epsilon_surface; /* Epsilon for PME dipole correction */
- gmx_bool bOptFFT; /* optimize the fft plan at start */
- int ePBC; /* Type of periodic boundary conditions */
- int bPeriodicMols; /* Periodic molecules */
- gmx_bool bContinuation; /* Continuation run: starting state is correct */
- int etc; /* temperature coupling */
- int nsttcouple; /* interval in steps for temperature coupling */
- gmx_bool bPrintNHChains; /* whether to print nose-hoover chains */
- int epc; /* pressure coupling */
- int epct; /* pressure coupling type */
- int nstpcouple; /* interval in steps for pressure coupling */
- real tau_p; /* pressure coupling time (ps) */
- tensor ref_p; /* reference pressure (kJ/(mol nm^3)) */
- tensor compress; /* compressability ((mol nm^3)/kJ) */
- int refcoord_scaling; /* How to scale absolute reference coordinates */
- rvec posres_com; /* The COM of the posres atoms */
- rvec posres_comB; /* The B-state COM of the posres atoms */
- int andersen_seed; /* Random seed for Andersen thermostat (obsolete) */
- real verletbuf_drift; /* Max. drift (kJ/mol/ps/atom) for list buffer */
- real rlist; /* short range pairlist cut-off (nm) */
- real rlistlong; /* long range pairlist cut-off (nm) */
- int nstcalclr; /* Frequency of evaluating direct space long-range interactions */
- real rtpi; /* Radius for test particle insertion */
- int coulombtype; /* Type of electrostatics treatment */
- int coulomb_modifier; /* Modify the Coulomb interaction */
- real rcoulomb_switch; /* Coulomb switch range start (nm) */
- real rcoulomb; /* Coulomb cutoff (nm) */
- real epsilon_r; /* relative dielectric constant */
- real epsilon_rf; /* relative dielectric constant of the RF */
- int implicit_solvent; /* No (=explicit water), or GBSA solvent models */
- int gb_algorithm; /* Algorithm to use for calculation Born radii */
- int nstgbradii; /* Frequency of updating Generalized Born radii */
- real rgbradii; /* Cutoff for GB radii calculation */
- real gb_saltconc; /* Salt concentration (M) for GBSA models */
- real gb_epsilon_solvent; /* dielectric coeff. of implicit solvent */
- real gb_obc_alpha; /* 1st scaling factor for Bashford-Case GB */
- real gb_obc_beta; /* 2nd scaling factor for Bashford-Case GB */
- real gb_obc_gamma; /* 3rd scaling factor for Bashford-Case GB */
- real gb_dielectric_offset; /* Dielectric offset for Still/HCT/OBC */
- int sa_algorithm; /* Algorithm for SA part of GBSA */
- real sa_surface_tension; /* Energy factor for SA part of GBSA */
- int vdwtype; /* Type of Van der Waals treatment */
- int vdw_modifier; /* Modify the VdW interaction */
- real rvdw_switch; /* Van der Waals switch range start (nm) */
- real rvdw; /* Van der Waals cutoff (nm) */
- int eDispCorr; /* Perform Long range dispersion corrections */
- real tabext; /* Extension of the table beyond the cut-off, *
- * as well as the table length for 1-4 interac. */
- real shake_tol; /* tolerance for shake */
- int efep; /* free energy calculations */
- t_lambda *fepvals; /* Data for the FEP state */
- gmx_bool bSimTemp; /* Whether to do simulated tempering */
- t_simtemp *simtempvals; /* Variables for simulated tempering */
- gmx_bool bExpanded; /* Whether expanded ensembles are used */
- t_expanded *expandedvals; /* Expanded ensemble parameters */
- int eDisre; /* Type of distance restraining */
- real dr_fc; /* force constant for ta_disre */
- int eDisreWeighting; /* type of weighting of pairs in one restraints */
- gmx_bool bDisreMixed; /* Use comb of time averaged and instan. viol's */
- int nstdisreout; /* frequency of writing pair distances to enx */
- real dr_tau; /* time constant for memory function in disres */
- real orires_fc; /* force constant for orientational restraints */
- real orires_tau; /* time constant for memory function in orires */
- int nstorireout; /* frequency of writing tr(SD) to enx */
- real dihre_fc; /* force constant for dihedral restraints (obsolete) */
- real em_stepsize; /* The stepsize for updating */
- real em_tol; /* The tolerance */
- int niter; /* Number of iterations for convergence of */
- /* steepest descent in relax_shells */
- real fc_stepsize; /* Stepsize for directional minimization */
- /* in relax_shells */
- int nstcgsteep; /* number of steps after which a steepest */
- /* descents step is done while doing cg */
- int nbfgscorr; /* Number of corrections to the hessian to keep */
- int eConstrAlg; /* Type of constraint algorithm */
- int nProjOrder; /* Order of the LINCS Projection Algorithm */
- real LincsWarnAngle; /* If bond rotates more than %g degrees, warn */
- int nLincsIter; /* Number of iterations in the final Lincs step */
- gmx_bool bShakeSOR; /* Use successive overrelaxation for shake */
- real bd_fric; /* Friction coefficient for BD (amu/ps) */
- int ld_seed; /* Random seed for SD and BD */
- int nwall; /* The number of walls */
- int wall_type; /* The type of walls */
- real wall_r_linpot; /* The potentail is linear for r<=wall_r_linpot */
- int wall_atomtype[2]; /* The atom type for walls */
- real wall_density[2]; /* Number density for walls */
- real wall_ewald_zfac; /* Scaling factor for the box for Ewald */
- int ePull; /* Type of pulling: no, umbrella or constraint */
- t_pull *pull; /* The data for center of mass pulling */
- gmx_bool bRot; /* Calculate enforced rotation potential(s)? */
- t_rot *rot; /* The data for enforced rotation potentials */
- real cos_accel; /* Acceleration for viscosity calculation */
- tensor deform; /* Triclinic deformation velocities (nm/ps) */
- int userint1; /* User determined parameters */
+ int comm_mode; /* Center of mass motion removal algorithm */
+ int nstcheckpoint; /* checkpointing frequency */
+ int nstlog; /* number of steps after which print to logfile */
+ int nstxout; /* number of steps after which X is output */
+ int nstvout; /* id. for V */
+ int nstfout; /* id. for F */
+ int nstenergy; /* number of steps after which energies printed */
+ int nstxtcout; /* id. for compressed trj (.xtc) */
+ double init_t; /* initial time (ps) */
+ double delta_t; /* time step (ps) */
+ real xtcprec; /* precision of xtc file */
+ real fourier_spacing; /* requested fourier_spacing, when nk? not set */
+ int nkx, nky, nkz; /* number of k vectors in each spatial dimension*/
+ /* for fourier methods for long range electrost.*/
+ int pme_order; /* interpolation order for PME */
+ real ewald_rtol; /* Real space tolerance for Ewald, determines */
+ /* the real/reciprocal space relative weight */
+ real ewald_rtol_lj; /* Real space tolerance for LJ-Ewald */
+ int ewald_geometry; /* normal/3d ewald, or pseudo-2d LR corrections */
+ real epsilon_surface; /* Epsilon for PME dipole correction */
+ gmx_bool bOptFFT; /* optimize the fft plan at start */
+ int ljpme_combination_rule; /* Type of combination rule in LJ-PME */
+ int ePBC; /* Type of periodic boundary conditions */
+ int bPeriodicMols; /* Periodic molecules */
+ gmx_bool bContinuation; /* Continuation run: starting state is correct */
+ int etc; /* temperature coupling */
+ int nsttcouple; /* interval in steps for temperature coupling */
+ gmx_bool bPrintNHChains; /* whether to print nose-hoover chains */
+ int epc; /* pressure coupling */
+ int epct; /* pressure coupling type */
+ int nstpcouple; /* interval in steps for pressure coupling */
+ real tau_p; /* pressure coupling time (ps) */
+ tensor ref_p; /* reference pressure (kJ/(mol nm^3)) */
+ tensor compress; /* compressability ((mol nm^3)/kJ) */
+ int refcoord_scaling; /* How to scale absolute reference coordinates */
+ rvec posres_com; /* The COM of the posres atoms */
+ rvec posres_comB; /* The B-state COM of the posres atoms */
+ int andersen_seed; /* Random seed for Andersen thermostat (obsolete) */
+ real verletbuf_drift; /* Max. drift (kJ/mol/ps/atom) for list buffer */
+ real rlist; /* short range pairlist cut-off (nm) */
+ real rlistlong; /* long range pairlist cut-off (nm) */
+ int nstcalclr; /* Frequency of evaluating direct space long-range interactions */
+ real rtpi; /* Radius for test particle insertion */
+ int coulombtype; /* Type of electrostatics treatment */
+ int coulomb_modifier; /* Modify the Coulomb interaction */
+ real rcoulomb_switch; /* Coulomb switch range start (nm) */
+ real rcoulomb; /* Coulomb cutoff (nm) */
+ real epsilon_r; /* relative dielectric constant */
+ real epsilon_rf; /* relative dielectric constant of the RF */
+ int implicit_solvent; /* No (=explicit water), or GBSA solvent models */
+ int gb_algorithm; /* Algorithm to use for calculation Born radii */
+ int nstgbradii; /* Frequency of updating Generalized Born radii */
+ real rgbradii; /* Cutoff for GB radii calculation */
+ real gb_saltconc; /* Salt concentration (M) for GBSA models */
+ real gb_epsilon_solvent; /* dielectric coeff. of implicit solvent */
+ real gb_obc_alpha; /* 1st scaling factor for Bashford-Case GB */
+ real gb_obc_beta; /* 2nd scaling factor for Bashford-Case GB */
+ real gb_obc_gamma; /* 3rd scaling factor for Bashford-Case GB */
+ real gb_dielectric_offset; /* Dielectric offset for Still/HCT/OBC */
+ int sa_algorithm; /* Algorithm for SA part of GBSA */
+ real sa_surface_tension; /* Energy factor for SA part of GBSA */
+ int vdwtype; /* Type of Van der Waals treatment */
+ int vdw_modifier; /* Modify the VdW interaction */
+ real rvdw_switch; /* Van der Waals switch range start (nm) */
+ real rvdw; /* Van der Waals cutoff (nm) */
+ int eDispCorr; /* Perform Long range dispersion corrections */
+ real tabext; /* Extension of the table beyond the cut-off, *
+ * as well as the table length for 1-4 interac. */
+ real shake_tol; /* tolerance for shake */
+ int efep; /* free energy calculations */
+ t_lambda *fepvals; /* Data for the FEP state */
+ gmx_bool bSimTemp; /* Whether to do simulated tempering */
+ t_simtemp *simtempvals; /* Variables for simulated tempering */
+ gmx_bool bExpanded; /* Whether expanded ensembles are used */
+ t_expanded *expandedvals; /* Expanded ensemble parameters */
+ int eDisre; /* Type of distance restraining */
+ real dr_fc; /* force constant for ta_disre */
+ int eDisreWeighting; /* type of weighting of pairs in one restraints */
+ gmx_bool bDisreMixed; /* Use comb of time averaged and instan. viol's */
+ int nstdisreout; /* frequency of writing pair distances to enx */
+ real dr_tau; /* time constant for memory function in disres */
+ real orires_fc; /* force constant for orientational restraints */
+ real orires_tau; /* time constant for memory function in orires */
+ int nstorireout; /* frequency of writing tr(SD) to enx */
+ real dihre_fc; /* force constant for dihedral restraints (obsolete) */
+ real em_stepsize; /* The stepsize for updating */
+ real em_tol; /* The tolerance */
+ int niter; /* Number of iterations for convergence of */
+ /* steepest descent in relax_shells */
+ real fc_stepsize; /* Stepsize for directional minimization */
+ /* in relax_shells */
+ int nstcgsteep; /* number of steps after which a steepest */
+ /* descents step is done while doing cg */
+ int nbfgscorr; /* Number of corrections to the hessian to keep */
+ int eConstrAlg; /* Type of constraint algorithm */
+ int nProjOrder; /* Order of the LINCS Projection Algorithm */
+ real LincsWarnAngle; /* If bond rotates more than %g degrees, warn */
+ int nLincsIter; /* Number of iterations in the final Lincs step */
+ gmx_bool bShakeSOR; /* Use successive overrelaxation for shake */
+ real bd_fric; /* Friction coefficient for BD (amu/ps) */
+ int ld_seed; /* Random seed for SD and BD */
+ int nwall; /* The number of walls */
+ int wall_type; /* The type of walls */
+ real wall_r_linpot; /* The potentail is linear for r<=wall_r_linpot */
+ int wall_atomtype[2]; /* The atom type for walls */
+ real wall_density[2]; /* Number density for walls */
+ real wall_ewald_zfac; /* Scaling factor for the box for Ewald */
+ int ePull; /* Type of pulling: no, umbrella or constraint */
+ t_pull *pull; /* The data for center of mass pulling */
+ gmx_bool bRot; /* Calculate enforced rotation potential(s)? */
+ t_rot *rot; /* The data for enforced rotation potentials */
+ real cos_accel; /* Acceleration for viscosity calculation */
+ tensor deform; /* Triclinic deformation velocities (nm/ps) */
+ int userint1; /* User determined parameters */
int userint2;
int userint3;
int userint4;
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2012, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
+ * Copyright (c) 2001-2012, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
*
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef _INTERACTION_CONST_
real rlistlong;
/* PME/Ewald */
- real ewaldcoeff;
+ real ewaldcoeff_q;
+ real ewaldcoeff_lj;
real sh_ewald; /* For shifting the Ewald potential */
/* Dielectric constant resp. multiplication factor for charges */
/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GRoups of Organic Molecules in ACtion for Science
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef _mdatom_h
int nPerturbed;
int nMassPerturbed;
int nChargePerturbed;
+ int nTypePerturbed;
gmx_bool bOrires;
real *massA, *massB, *massT, *invmass;
real *chargeA, *chargeB;
+ real *c6A, *c6B, *sigmaA, *sigmaB, *sigma3A, *sigma3B;
gmx_bool *bPerturbed;
int *typeA, *typeB;
unsigned short *ptype;
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
- *
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This file is part of Gromacs Copyright (c) 1991-2008
- * David van der Spoel, Erik Lindahl, Berk Hess, University of Groningen.
+ * Copyright (c) 1991-2008 David van der Spoel, Erik Lindahl, Berk Hess, University of Groningen.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
*
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * And Hey:
- * Gnomes, ROck Monsters And Chili Sauce
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifdef HAVE_CONFIG_H
comm->npmenodes = dd->nnodes;
}
- if (EEL_PME(ir->coulombtype))
+ if (EEL_PME(ir->coulombtype) || EVDW_PME(ir->vdwtype))
{
/* The following choices should match those
* in comm_cost_est in domdec_setup.c.
snew(comm->dth, comm->nth);
}
- if (EEL_PME(ir->coulombtype))
+ if (EEL_PME(ir->coulombtype) || EVDW_PME(ir->vdwtype))
{
init_ddpme(dd, &comm->ddpme[0], 0);
if (comm->npmedecompdim >= 2)
if (!(cr->duty & DUTY_PME))
{
- /* Send the charges to our PME only node */
- gmx_pme_send_q(cr, mdatoms->nChargePerturbed,
- mdatoms->chargeA, mdatoms->chargeB,
- dd_pme_maxshift_x(dd), dd_pme_maxshift_y(dd));
+ /* Send the charges and/or c6/sigmas to our PME only node */
+ gmx_pme_send_parameters(cr, mdatoms->nChargePerturbed, mdatoms->nTypePerturbed,
+ mdatoms->chargeA, mdatoms->chargeB,
+ mdatoms->c6A, mdatoms->c6B,
+ mdatoms->sigmaA, mdatoms->sigmaB,
+ dd_pme_maxshift_x(dd), dd_pme_maxshift_y(dd));
}
if (constr)
}
static void reduce_thread_forces(int n, rvec *f,
- tensor vir,
- real *Vcorr,
- int efpt_ind, real *dvdl,
+ tensor vir_q, tensor vir_lj,
+ real *Vcorr_q, real *Vcorr_lj,
+ real *dvdl_q, real *dvdl_lj,
int nthreads, f_thread_t *f_t)
{
int t, i;
}
for (t = 1; t < nthreads; t++)
{
- *Vcorr += f_t[t].Vcorr;
- *dvdl += f_t[t].dvdl[efpt_ind];
- m_add(vir, f_t[t].vir, vir);
+ *Vcorr_q += f_t[t].Vcorr_q;
+ *Vcorr_lj += f_t[t].Vcorr_lj;
+ *dvdl_q += f_t[t].dvdl[efptCOUL];
+ *dvdl_lj += f_t[t].dvdl[efptVDW];
+ m_add(vir_q, f_t[t].vir_q, vir_q);
+ m_add(vir_lj, f_t[t].vir_lj, vir_lj);
}
}
char buf[22];
double clam_i, vlam_i;
real dvdl_dum[efptNR], dvdl_nb[efptNR], lam_i[efptNR];
+ real dvdl_q, dvdl_lj;
#ifdef GMX_MPI
double t0 = 0.0, t1, t2, t3; /* time measurement for coarse load balancing */
if (bSepDVDL)
{
- real V_short_range = 0;
- real dvdl_short_range;
+ real V_short_range = 0;
+ real dvdl_short_range = 0;
for (i = 0; i < enerd->grpp.nener; i++)
{
/* Check whether we need to do bondeds or correct for exclusions */
if (fr->bMolPBC &&
((flags & GMX_FORCE_BONDED)
- || EEL_RF(fr->eeltype) || EEL_FULL(fr->eeltype)))
+ || EEL_RF(fr->eeltype) || EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype)))
{
/* Since all atoms are in the rectangular or triclinic unit-cell,
* only single box vector shifts (2 in x) are required.
where();
*cycles_pme = 0;
- if (EEL_FULL(fr->eeltype))
+ if (EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype))
{
real Vlr = 0, Vcorr = 0;
real dvdl_long_range = 0;
svmul(ir->wall_ewald_zfac, boxs[ZZ], boxs[ZZ]);
box_size[ZZ] *= ir->wall_ewald_zfac;
}
+ }
+
+ /* Do long-range electrostatics and/or LJ-PME, including related short-range
+ * corrections.
+ */
- clear_mat(fr->vir_el_recip);
+ clear_mat(fr->vir_el_recip);
+ clear_mat(fr->vir_lj_recip);
- if (fr->bEwald)
- {
- real dvdl_long_range_correction = 0;
+ if (EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype))
+ {
+ real Vlr_q = 0, Vlr_lj = 0, Vcorr_q = 0, Vcorr_lj = 0;
+ real dvdl_long_range_q = 0, dvdl_long_range_lj = 0;
+ int status = 0;
+ if (EEL_EWALD(fr->eeltype) || EVDW_PME(fr->vdwtype))
+ {
+ real dvdl_long_range_correction_q = 0;
+ real dvdl_long_range_correction_lj = 0;
/* With the Verlet scheme exclusion forces are calculated
* in the non-bonded kernel.
*/
/* The TPI molecule does not have exclusions with the rest
- * of the system and no intra-molecular PME grid contributions
- * will be calculated in gmx_pme_calc_energy.
+ * of the system and no intra-molecular PME grid
+ * contributions will be calculated in
+ * gmx_pme_calc_energy.
*/
if ((ir->cutoff_scheme == ecutsGROUP && fr->n_tpi == 0) ||
ir->ewald_geometry != eewg3D ||
{
int s, e, i;
rvec *fnv;
- tensor *vir;
- real *Vcorrt, *dvdlt;
+ tensor *vir_q, *vir_lj;
+ real *Vcorrt_q, *Vcorrt_lj, *dvdlt_q, *dvdlt_lj;
if (t == 0)
{
- fnv = fr->f_novirsum;
- vir = &fr->vir_el_recip;
- Vcorrt = &Vcorr;
- dvdlt = &dvdl_long_range_correction;
+ fnv = fr->f_novirsum;
+ vir_q = &fr->vir_el_recip;
+ vir_lj = &fr->vir_lj_recip;
+ Vcorrt_q = &Vcorr_q;
+ Vcorrt_lj = &Vcorr_lj;
+ dvdlt_q = &dvdl_long_range_correction_q;
+ dvdlt_lj = &dvdl_long_range_correction_lj;
}
else
{
- fnv = fr->f_t[t].f;
- vir = &fr->f_t[t].vir;
- Vcorrt = &fr->f_t[t].Vcorr;
- dvdlt = &fr->f_t[t].dvdl[efptCOUL];
+ fnv = fr->f_t[t].f;
+ vir_q = &fr->f_t[t].vir_q;
+ vir_lj = &fr->f_t[t].vir_lj;
+ Vcorrt_q = &fr->f_t[t].Vcorr_q;
+ Vcorrt_lj = &fr->f_t[t].Vcorr_lj;
+ dvdlt_q = &fr->f_t[t].dvdl[efptCOUL];
+ dvdlt_lj = &fr->f_t[t].dvdl[efptVDW];
for (i = 0; i < fr->natoms_force; i++)
{
clear_rvec(fnv[i]);
}
- clear_mat(*vir);
+ clear_mat(*vir_q);
+ clear_mat(*vir_lj);
}
- *dvdlt = 0;
- *Vcorrt =
- ewald_LRcorrection(fr->excl_load[t], fr->excl_load[t+1],
- cr, t, fr,
- md->chargeA,
- md->nChargePerturbed ? md->chargeB : NULL,
- ir->cutoff_scheme != ecutsVERLET,
- excl, x, bSB ? boxs : box, mu_tot,
- ir->ewald_geometry,
- ir->epsilon_surface,
- fnv, *vir,
- lambda[efptCOUL], dvdlt);
+ *dvdlt_q = 0;
+ *dvdlt_lj = 0;
+ ewald_LRcorrection(fr->excl_load[t], fr->excl_load[t+1],
+ cr, t, fr,
+ md->chargeA,
+ md->nChargePerturbed ? md->chargeB : NULL,
+ md->c6A,
+ md->nChargePerturbed ? md->c6B : NULL,
+ md->sigmaA,
+ md->nChargePerturbed ? md->sigmaB : NULL,
+ md->sigma3A,
+ md->nChargePerturbed ? md->sigma3B : NULL,
+ ir->cutoff_scheme != ecutsVERLET,
+ excl, x, bSB ? boxs : box, mu_tot,
+ ir->ewald_geometry,
+ ir->epsilon_surface,
+ fnv, *vir_q, *vir_lj,
+ Vcorrt_q, Vcorrt_lj,
+ lambda[efptCOUL], lambda[efptVDW],
+ dvdlt_q, dvdlt_lj);
}
if (nthreads > 1)
{
reduce_thread_forces(fr->natoms_force, fr->f_novirsum,
- fr->vir_el_recip,
- &Vcorr, efptCOUL, &dvdl_long_range_correction,
+ fr->vir_el_recip, fr->vir_lj_recip,
+ &Vcorr_q, &Vcorr_lj,
+ &dvdl_long_range_correction_q,
+ &dvdl_long_range_correction_lj,
nthreads, fr->f_t);
}
-
wallcycle_sub_stop(wcycle, ewcsEWALD_CORRECTION);
}
if (fr->n_tpi == 0)
{
- Vcorr += ewald_charge_correction(cr, fr, lambda[efptCOUL], box,
- &dvdl_long_range_correction,
- fr->vir_el_recip);
+ Vcorr_q += ewald_charge_correction(cr, fr, lambda[efptCOUL], box,
+ &dvdl_long_range_correction_q,
+ fr->vir_el_recip);
}
- PRINT_SEPDVDL("Ewald excl./charge/dip. corr.", Vcorr,
- dvdl_long_range_correction);
- enerd->dvdl_lin[efptCOUL] += dvdl_long_range_correction;
+ PRINT_SEPDVDL("Ewald excl./charge/dip. corr.", Vcorr_q, dvdl_long_range_correction_q);
+ PRINT_SEPDVDL("Ewald excl. corr. LJ", Vcorr_lj, dvdl_long_range_correction_lj);
+ enerd->dvdl_lin[efptCOUL] += dvdl_long_range_correction_q;
+ enerd->dvdl_lin[efptVDW] += dvdl_long_range_correction_lj;
}
- switch (fr->eeltype)
+ if ((EEL_PME(fr->eeltype) || EVDW_PME(fr->vdwtype)))
{
- case eelPME:
- case eelPMESWITCH:
- case eelPMEUSER:
- case eelPMEUSERSWITCH:
- case eelP3M_AD:
- if (cr->duty & DUTY_PME)
+ if (cr->duty & DUTY_PME)
+ {
+ /* Do reciprocal PME for Coulomb and/or LJ. */
+ assert(fr->n_tpi >= 0);
+ if (fr->n_tpi == 0 || (flags & GMX_FORCE_STATECHANGED))
{
- assert(fr->n_tpi >= 0);
- if (fr->n_tpi == 0 || (flags & GMX_FORCE_STATECHANGED))
+ pme_flags = GMX_PME_SPREAD_Q | GMX_PME_SOLVE;
+ if (EEL_PME(fr->eeltype))
{
- pme_flags = GMX_PME_SPREAD_Q | GMX_PME_SOLVE;
- if (flags & GMX_FORCE_FORCES)
- {
- pme_flags |= GMX_PME_CALC_F;
- }
- if (flags & (GMX_FORCE_VIRIAL | GMX_FORCE_ENERGY))
- {
- pme_flags |= GMX_PME_CALC_ENER_VIR;
- }
- if (fr->n_tpi > 0)
+ pme_flags |= GMX_PME_DO_COULOMB;
+ }
+ if (EVDW_PME(fr->vdwtype))
+ {
+ pme_flags |= GMX_PME_DO_LJ;
+ if (fr->ljpme_combination_rule == eljpmeLB)
{
- /* We don't calculate f, but we do want the potential */
- pme_flags |= GMX_PME_CALC_POT;
+ /*Lorentz-Berthelot Comb. Rules in LJ-PME*/
+ pme_flags |= GMX_PME_LJ_LB;
}
- wallcycle_start(wcycle, ewcPMEMESH);
- status = gmx_pme_do(fr->pmedata,
- md->start, md->homenr - fr->n_tpi,
- x, fr->f_novirsum,
- md->chargeA, md->chargeB,
- bSB ? boxs : box, cr,
- DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0,
- DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0,
- nrnb, wcycle,
- fr->vir_el_recip, fr->ewaldcoeff,
- &Vlr, lambda[efptCOUL], &dvdl_long_range,
- pme_flags);
- *cycles_pme = wallcycle_stop(wcycle, ewcPMEMESH);
-
- /* We should try to do as little computation after
- * this as possible, because parallel PME synchronizes
- * the nodes, so we want all load imbalance of the rest
- * of the force calculation to be before the PME call.
- * DD load balancing is done on the whole time of
- * the force call (without PME).
- */
+ }
+ if (flags & GMX_FORCE_FORCES)
+ {
+ pme_flags |= GMX_PME_CALC_F;
+ }
+ if (flags & GMX_FORCE_VIRIAL)
+ {
+ pme_flags |= GMX_PME_CALC_ENER_VIR;
}
if (fr->n_tpi > 0)
{
- /* Determine the PME grid energy of the test molecule
- * with the PME grid potential of the other charges.
- */
- gmx_pme_calc_energy(fr->pmedata, fr->n_tpi,
- x + md->homenr - fr->n_tpi,
- md->chargeA + md->homenr - fr->n_tpi,
- &Vlr);
+ /* We don't calculate f, but we do want the potential */
+ pme_flags |= GMX_PME_CALC_POT;
+ }
+ wallcycle_start(wcycle, ewcPMEMESH);
+ status = gmx_pme_do(fr->pmedata,
+ md->start, md->homenr - fr->n_tpi,
+ x, fr->f_novirsum,
+ md->chargeA, md->chargeB,
+ md->c6A, md->c6B,
+ md->sigmaA, md->sigmaB,
+ bSB ? boxs : box, cr,
+ DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0,
+ DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0,
+ nrnb, wcycle,
+ fr->vir_el_recip, fr->ewaldcoeff_q,
+ fr->vir_lj_recip, fr->ewaldcoeff_lj,
+ &Vlr_q, &Vlr_lj,
+ lambda[efptCOUL], lambda[efptVDW],
+ &dvdl_long_range_q, &dvdl_long_range_lj, pme_flags);
+ *cycles_pme = wallcycle_stop(wcycle, ewcPMEMESH);
+ if (status != 0)
+ {
+ gmx_fatal(FARGS, "Error %d in reciprocal PME routine", status);
}
- PRINT_SEPDVDL("PME mesh", Vlr, dvdl_long_range);
+ /* We should try to do as little computation after
+ * this as possible, because parallel PME synchronizes
+ * the nodes, so we want all load imbalance of the
+ * rest of the force calculation to be before the PME
+ * call. DD load balancing is done on the whole time
+ * of the force call (without PME).
+ */
}
- break;
- case eelEWALD:
- Vlr = do_ewald(ir, x, fr->f_novirsum,
- md->chargeA, md->chargeB,
- box_size, cr, md->homenr,
- fr->vir_el_recip, fr->ewaldcoeff,
- lambda[efptCOUL], &dvdl_long_range, fr->ewald_table);
- PRINT_SEPDVDL("Ewald long-range", Vlr, dvdl_long_range);
- break;
- default:
- gmx_fatal(FARGS, "No such electrostatics method implemented %s",
- eel_names[fr->eeltype]);
+ if (fr->n_tpi > 0)
+ {
+ if (EVDW_PME(ir->vdwtype))
+ {
+
+ gmx_fatal(FARGS, "Test particle insertion not implemented with LJ-PME");
+ }
+ /* Determine the PME grid energy of the test molecule
+ * with the PME grid potential of the other charges.
+ */
+ gmx_pme_calc_energy(fr->pmedata, fr->n_tpi,
+ x + md->homenr - fr->n_tpi,
+ md->chargeA + md->homenr - fr->n_tpi,
+ &Vlr_q);
+ }
+ PRINT_SEPDVDL("PME mesh", Vlr_q + Vlr_lj, dvdl_long_range_q+dvdl_long_range_lj);
+ }
+ }
+
+ if (!EEL_PME(fr->eeltype) && EEL_EWALD(fr->eeltype))
+ {
+ Vlr_q = do_ewald(ir, x, fr->f_novirsum,
+ md->chargeA, md->chargeB,
+ box_size, cr, md->homenr,
+ fr->vir_el_recip, fr->ewaldcoeff_q,
+ lambda[efptCOUL], &dvdl_long_range_q, fr->ewald_table);
+ PRINT_SEPDVDL("Ewald long-range", Vlr_q, dvdl_long_range_q);
}
- if (status != 0)
+ else if (!EEL_EWALD(fr->eeltype))
{
- gmx_fatal(FARGS, "Error %d in long range electrostatics routine %s",
- status, EELTYPE(fr->eeltype));
+ gmx_fatal(FARGS, "No such electrostatics method implemented %s",
+ eel_names[fr->eeltype]);
}
/* Note that with separate PME nodes we get the real energies later */
- enerd->dvdl_lin[efptCOUL] += dvdl_long_range;
- enerd->term[F_COUL_RECIP] = Vlr + Vcorr;
+ enerd->dvdl_lin[efptCOUL] += dvdl_long_range_q;
+ enerd->dvdl_lin[efptVDW] += dvdl_long_range_lj;
+ enerd->term[F_COUL_RECIP] = Vlr_q + Vcorr_q;
+ enerd->term[F_LJ_RECIP] = Vlr_lj + Vcorr_lj;
if (debug)
{
- fprintf(debug, "Vlr = %g, Vcorr = %g, Vlr_corr = %g\n",
- Vlr, Vcorr, enerd->term[F_COUL_RECIP]);
+ fprintf(debug, "Vlr_q = %g, Vcorr_q = %g, Vlr_corr_q = %g\n",
+ Vlr_q, Vcorr_q, enerd->term[F_COUL_RECIP]);
pr_rvecs(debug, 0, "vir_el_recip after corr", fr->vir_el_recip, DIM);
pr_rvecs(debug, 0, "fshift after LR Corrections", fr->fshift, SHIFTS);
+ fprintf(debug, "Vlr_lj: %g, Vcorr_lj = %g, Vlr_corr_lj = %g\n",
+ Vlr_lj, Vcorr_lj, enerd->term[F_LJ_RECIP]);
+ pr_rvecs(debug, 0, "vir_lj_recip after corr", fr->vir_lj_recip, DIM);
}
}
else
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GROwing Monsters And Cloning Shrimps
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
return nbfp;
}
+static real *mk_nbfp_combination_rule(const gmx_ffparams_t *idef, int comb_rule)
+{
+ real *nbfp;
+ int i, j, k, atnr;
+ real c6i, c6j, c12i, c12j, epsi, epsj, sigmai, sigmaj;
+ real c6, c12;
+
+ atnr = idef->atnr;
+ snew(nbfp, 2*atnr*atnr);
+ for (i = 0; i < atnr; ++i)
+ {
+ for (j = 0; j < atnr; ++j)
+ {
+ c6i = idef->iparams[i*(atnr+1)].lj.c6;
+ c12i = idef->iparams[i*(atnr+1)].lj.c12;
+ c6j = idef->iparams[j*(atnr+1)].lj.c6;
+ c12j = idef->iparams[j*(atnr+1)].lj.c12;
+ c6 = sqrt(c6i * c6j);
+ c12 = sqrt(c12i * c12j);
+ if (comb_rule == eCOMB_ARITHMETIC
+ && !gmx_numzero(c6) && !gmx_numzero(c12))
+ {
+ sigmai = pow(c12i / c6i, 1.0/6.0);
+ sigmaj = pow(c12j / c6j, 1.0/6.0);
+ epsi = c6i * c6i / c12i;
+ epsj = c6j * c6j / c12j;
+ c6 = epsi * epsj * pow(0.5*(sigmai+sigmaj), 6);
+ c12 = epsi * epsj * pow(0.5*(sigmai+sigmaj), 12);
+ }
+ C6(nbfp, atnr, i, j) = c6*6.0;
+ C12(nbfp, atnr, i, j) = c12*12.0;
+ }
+ }
+ return nbfp;
+}
+
/* This routine sets fr->solvent_opt to the most common solvent in the
* system, e.g. esolSPC or esolTIP4P. It will also mark each charge group in
* the fr->solvent_type array with the correct type (or esolNO).
static void set_chargesum(FILE *log, t_forcerec *fr, const gmx_mtop_t *mtop)
{
- double qsum, q2sum, q;
+ /*This now calculates sum for q and c6*/
+ double qsum, q2sum, q, c6sum, c6, sqrc6;
int mb, nmol, i;
const t_atoms *atoms;
- qsum = 0;
- q2sum = 0;
+ qsum = 0;
+ q2sum = 0;
+ c6sum = 0;
for (mb = 0; mb < mtop->nmolblock; mb++)
{
nmol = mtop->molblock[mb].nmol;
atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
for (i = 0; i < atoms->nr; i++)
{
- q = atoms->atom[i].q;
- qsum += nmol*q;
- q2sum += nmol*q*q;
+ q = atoms->atom[i].q;
+ qsum += nmol*q;
+ q2sum += nmol*q*q;
+ c6 = mtop->ffparams.iparams[atoms->atom[i].type*(mtop->ffparams.atnr+1)].lj.c6;
+ sqrc6 = sqrt(c6);
+ c6sum += nmol*sqrc6*sqrc6;
}
}
- fr->qsum[0] = qsum;
- fr->q2sum[0] = q2sum;
+ fr->qsum[0] = qsum;
+ fr->q2sum[0] = q2sum;
+ fr->c6sum[0] = c6sum/12;
+
if (fr->efep != efepNO)
{
- qsum = 0;
- q2sum = 0;
+ qsum = 0;
+ q2sum = 0;
+ c6sum = 0;
for (mb = 0; mb < mtop->nmolblock; mb++)
{
nmol = mtop->molblock[mb].nmol;
atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
for (i = 0; i < atoms->nr; i++)
{
- q = atoms->atom[i].qB;
- qsum += nmol*q;
- q2sum += nmol*q*q;
+ q = atoms->atom[i].qB;
+ qsum += nmol*q;
+ q2sum += nmol*q*q;
+ c6 = mtop->ffparams.iparams[atoms->atom[i].typeB*(mtop->ffparams.atnr+1)].lj.c6;
+ sqrc6 = sqrt(c6);
+ c6sum += nmol*sqrc6*sqrc6;
}
- fr->qsum[1] = qsum;
- fr->q2sum[1] = q2sum;
+ fr->qsum[1] = qsum;
+ fr->q2sum[1] = q2sum;
+ fr->c6sum[1] = c6sum/12;
}
}
else
{
- fr->qsum[1] = fr->qsum[0];
- fr->q2sum[1] = fr->q2sum[0];
+ fr->qsum[1] = fr->qsum[0];
+ fr->q2sum[1] = fr->q2sum[0];
+ fr->c6sum[1] = fr->c6sum[0];
}
if (log)
{
int ntp, *typecount;
gmx_bool bBHAM;
real *nbfp;
+ real *nbfp_comb = NULL;
ntp = fr->ntype;
bBHAM = fr->bBHAM;
nbfp = fr->nbfp;
+ /* For LJ-PME, we want to correct for the difference between the
+ * actual C6 values and the C6 values used by the LJ-PME based on
+ * combination rules. */
+
+ if (EVDW_PME(fr->vdwtype))
+ {
+ nbfp_comb = mk_nbfp_combination_rule(&mtop->ffparams,
+ (fr->ljpme_combination_rule == eljpmeLB) ? eCOMB_ARITHMETIC : eCOMB_GEOMETRIC);
+ for (tpi = 0; tpi < ntp; ++tpi)
+ {
+ for (tpj = 0; tpj < ntp; ++tpj)
+ {
+ C6(nbfp_comb, ntp, tpi, tpj) =
+ C6(nbfp, ntp, tpi, tpj) - C6(nbfp_comb, ntp, tpi, tpj);
+ C12(nbfp_comb, ntp, tpi, tpj) = C12(nbfp, ntp, tpi, tpj);
+ }
+ }
+ nbfp = nbfp_comb;
+ }
for (q = 0; q < (fr->efep == efepNO ? 1 : 2); q++)
{
csix = 0;
{
/* Count the types so we avoid natoms^2 operations */
snew(typecount, ntp);
- for (mb = 0; mb < mtop->nmolblock; mb++)
- {
- nmol = mtop->molblock[mb].nmol;
- atoms = &mtop->moltype[mtop->molblock[mb].type].atoms;
- for (i = 0; i < atoms->nr; i++)
- {
- if (q == 0)
- {
- tpi = atoms->atom[i].type;
- }
- else
- {
- tpi = atoms->atom[i].typeB;
- }
- typecount[tpi] += nmol;
- }
- }
+ gmx_mtop_count_atomtypes(mtop, q, typecount);
+
for (tpi = 0; tpi < ntp; tpi++)
{
for (tpj = tpi; tpj < ntp; tpj++)
fr->avcsix[q] = csix;
fr->avctwelve[q] = ctwelve;
}
+
+ if (EVDW_PME(fr->vdwtype))
+ {
+ sfree(nbfp_comb);
+ }
+
if (fplog != NULL)
{
if (fr->eDispCorr == edispcAllEner ||
/* With a spacing of 0.0005 we are at the force summation accuracy
* for the SSE kernels for "normal" atomistic simulations.
*/
- ic->tabq_scale = ewald_spline3_table_scale(ic->ewaldcoeff,
+ ic->tabq_scale = ewald_spline3_table_scale(ic->ewaldcoeff_q,
ic->rcoulomb);
maxr = (rtab > ic->rcoulomb) ? rtab : ic->rcoulomb;
snew_aligned(ic->tabq_coul_F, ic->tabq_size, 32);
snew_aligned(ic->tabq_coul_V, ic->tabq_size, 32);
table_spline3_fill_ewald_lr(ic->tabq_coul_F, ic->tabq_coul_V, ic->tabq_coul_FDV0,
- ic->tabq_size, 1/ic->tabq_scale, ic->ewaldcoeff);
+ ic->tabq_size, 1/ic->tabq_scale, ic->ewaldcoeff_q);
}
void init_interaction_const_tables(FILE *fp,
}
}
-static void init_interaction_const(FILE *fp,
+static void init_interaction_const(FILE *fp,
const t_commrec gmx_unused *cr,
- interaction_const_t **interaction_const,
- const t_forcerec *fr,
- real rtab)
+ interaction_const_t **interaction_const,
+ const t_forcerec *fr,
+ real rtab)
{
interaction_const_t *ic;
gmx_bool bUsesSimpleTables = TRUE;
ic->epsfac = fr->epsfac;
/* Ewald */
- ic->ewaldcoeff = fr->ewaldcoeff;
+ ic->ewaldcoeff_q = fr->ewaldcoeff_q;
+ ic->ewaldcoeff_lj = fr->ewaldcoeff_lj;
+
if (fr->coulomb_modifier == eintmodPOTSHIFT)
{
- ic->sh_ewald = gmx_erfc(ic->ewaldcoeff*ic->rcoulomb);
+ ic->sh_ewald = gmx_erfc(ic->ewaldcoeff_q*ic->rcoulomb);
}
else
{
{
gmx_barrier(cr);
}
-#endif /* GMX_THREAD_MPI */
+#endif /* GMX_THREAD_MPI */
}
bUsesSimpleTables = uses_simple_tables(fr->cutoff_scheme, fr->nbv, -1);
fr->rc_scaling = ir->refcoord_scaling;
copy_rvec(ir->posres_com, fr->posres_com);
copy_rvec(ir->posres_comB, fr->posres_comB);
- fr->rlist = cutoff_inf(ir->rlist);
- fr->rlistlong = cutoff_inf(ir->rlistlong);
- fr->eeltype = ir->coulombtype;
- fr->vdwtype = ir->vdwtype;
+ fr->rlist = cutoff_inf(ir->rlist);
+ fr->rlistlong = cutoff_inf(ir->rlistlong);
+ fr->eeltype = ir->coulombtype;
+ fr->vdwtype = ir->vdwtype;
+ fr->ljpme_combination_rule = ir->ljpme_combination_rule;
fr->coulomb_modifier = ir->coulomb_modifier;
fr->vdw_modifier = ir->vdw_modifier;
switch (fr->vdwtype)
{
case evdwCUT:
+ case evdwPME:
if (fr->bBHAM)
{
fr->nbkernel_vdw_interaction = GMX_NBKERNEL_VDW_BUCKINGHAM;
{
if (fp)
{
- fprintf(fp, "Will do PME sum in reciprocal space.\n");
+ fprintf(fp, "Will do PME sum in reciprocal space for electrostatic interactions.\n");
}
if (ir->coulombtype == eelP3M_AD)
{
please_cite(fp, "In-Chul99a");
}
}
- fr->ewaldcoeff = calc_ewaldcoeff(ir->rcoulomb, ir->ewald_rtol);
+ fr->ewaldcoeff_q = calc_ewaldcoeff_q(ir->rcoulomb, ir->ewald_rtol);
init_ewald_tab(&(fr->ewald_table), ir, fp);
if (fp)
{
fprintf(fp, "Using a Gaussian width (1/beta) of %g nm for Ewald\n",
- 1/fr->ewaldcoeff);
+ 1/fr->ewaldcoeff_q);
+ }
+ }
+
+ if (EVDW_PME(ir->vdwtype))
+ {
+ if (fp)
+ {
+ fprintf(fp, "Will do PME sum in reciprocal space for LJ dispersion interactions.\n");
+ }
+ please_cite(fp, "Essman95a");
+ fr->ewaldcoeff_lj = calc_ewaldcoeff_lj(ir->rvdw, ir->ewald_rtol_lj);
+ if (fp)
+ {
+ fprintf(fp, "Using a Gaussian width (1/beta) of %g nm for LJ Ewald\n",
+ 1/fr->ewaldcoeff_lj);
}
}
init_generalized_rf(fp, mtop, ir, fr);
}
- fr->bF_NoVirSum = (EEL_FULL(fr->eeltype) ||
+ fr->bF_NoVirSum = (EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype) ||
gmx_mtop_ftype_count(mtop, F_POSRES) > 0 ||
gmx_mtop_ftype_count(mtop, F_FBPOSRES) > 0 ||
IR_ELEC_FIELD(*ir) ||
}
}
+ if (fr->bBHAM && EVDW_PME(fr->vdwtype))
+ {
+ gmx_fatal(FARGS, "LJ PME not supported with Buckingham");
+ }
+
if (fr->bBHAM && (fr->vdwtype == evdwSHIFT || fr->vdwtype == evdwSWITCH))
{
gmx_fatal(FARGS, "Switch/shift interaction not supported with Buckingham");
&fr->kappa, &fr->k_rf, &fr->c_rf);
}
+ /*This now calculates sum for q and c6*/
set_chargesum(fp, fr, mtop);
/* if we are using LR electrostatics, and they are tabulated,
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GROwing Monsters And Cloning Shrimps
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include "typedefs.h"
+#include "maths.h"
#include "mdatoms.h"
#include "smalloc.h"
#include "main.h"
{
md->nChargePerturbed++;
}
+ if (atom->typeB != atom->type)
+ {
+ md->nTypePerturbed++;
+ }
}
tmA += atom->m;
gmx_mtop_atomlookup_t alook;
int i;
t_grpopts *opts;
+ real c6, c12;
gmx_groups_t *groups;
gmx_molblock_t *molblock;
srenew(md->massT, md->nalloc);
srenew(md->invmass, md->nalloc);
srenew(md->chargeA, md->nalloc);
+ srenew(md->c6A, md->nalloc);
+ srenew(md->sigmaA, md->nalloc);
+ srenew(md->sigma3A, md->nalloc);
if (md->nPerturbed)
{
srenew(md->chargeB, md->nalloc);
+ srenew(md->c6B, md->nalloc);
+ srenew(md->sigmaB, md->nalloc);
+ srenew(md->sigma3B, md->nalloc);
}
srenew(md->typeA, md->nalloc);
if (md->nPerturbed)
{
md->invmass[i] = 1.0/mA;
}
- md->chargeA[i] = atom->q;
- md->typeA[i] = atom->type;
+ md->chargeA[i] = atom->q;
+ md->typeA[i] = atom->type;
+ c6 = mtop->ffparams.iparams[atom->type*(mtop->ffparams.atnr+1)].lj.c6;
+ c12 = mtop->ffparams.iparams[atom->type*(mtop->ffparams.atnr+1)].lj.c12;
+ md->c6A[i] = sqrt(c6);
+ if (c6 == 0.0 || c12 == 0.0)
+ {
+ md->sigmaA[i] = 1.0;
+ }
+ else
+ {
+ md->sigmaA[i] = pow(c12/c6, 1.0/6.0);
+ }
+ md->sigma3A[i] = 1/(md->sigmaA[i]*md->sigmaA[i]*md->sigmaA[i]);
+
if (md->nPerturbed)
{
md->chargeB[i] = atom->qB;
md->typeB[i] = atom->typeB;
+ c6 = mtop->ffparams.iparams[atom->typeB*(mtop->ffparams.atnr+1)].lj.c6;
+ c12 = mtop->ffparams.iparams[atom->typeB*(mtop->ffparams.atnr+1)].lj.c12;
+ md->c6B[i] = sqrt(c6);
+ if (c6 == 0.0 || c12 == 0.0)
+ {
+ md->sigmaB[i] = 1.0;
+ }
+ else
+ {
+ md->sigmaB[i] = pow(c12/c6, 1.0/6.0);
+ }
md->bPerturbed[i] = PERTURBED(*atom);
+ md->sigma3B[i] = 1/(md->sigmaB[i]*md->sigmaB[i]*md->sigmaB[i]);
}
md->ptype[i] = atom->ptype;
if (md->cTC)
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GROwing Monsters And Cloning Shrimps
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
{
md->bEner[i] = EEL_FULL(ir->coulombtype);
}
+ else if (i == F_LJ_RECIP)
+ {
+ md->bEner[i] = EVDW_PME(ir->vdwtype);
+ }
else if (i == F_LJ14)
{
md->bEner[i] = b14;
ntypes = nbat->ntype;
- nbp->ewald_beta = ic->ewaldcoeff;
+ nbp->ewald_beta = ic->ewaldcoeff_q;
nbp->sh_ewald = ic->sh_ewald;
nbp->epsfac = ic->epsfac;
nbp->two_k_rf = 2.0 * ic->k_rf;
nbp->rlist_sq = ic->rlist * ic->rlist;
nbp->rcoulomb_sq = ic->rcoulomb * ic->rcoulomb;
- nbp->ewald_beta = ic->ewaldcoeff;
+ nbp->ewald_beta = ic->ewaldcoeff_q;
nbp->eeltype = pick_ewald_kernel_type(ic->rcoulomb != ic->rvdw,
cu_nb->dev_info);
else
{
/* last factor 1/sqrt(pi) */
- vctot *= -facel*iconst->ewaldcoeff*M_1_SQRTPI;
+ vctot *= -facel*iconst->ewaldcoeff_q*M_1_SQRTPI;
}
}
if (bEner)
{
- vcoul = qq*((int_bit - gmx_erf(iconst->ewaldcoeff*r))*rinv - int_bit*iconst->sh_ewald);
+ vcoul = qq*((int_bit - gmx_erf(iconst->ewaldcoeff_q*r))*rinv - int_bit*iconst->sh_ewald);
}
}
unsigned *exclusion_filter;
gmx_exclfilter filter_S0, filter_S2;
- gmx_mm_pr zero_S = gmx_set1_pr(0);
+ gmx_mm_pr zero_S = gmx_set1_pr(0);
- gmx_mm_pr one_S = gmx_set1_pr(1.0);
- gmx_mm_pr iq_S0 = gmx_setzero_pr();
- gmx_mm_pr iq_S2 = gmx_setzero_pr();
- gmx_mm_pr mrc_3_S;
+ gmx_mm_pr one_S = gmx_set1_pr(1.0);
+ gmx_mm_pr iq_S0 = gmx_setzero_pr();
+ gmx_mm_pr iq_S2 = gmx_setzero_pr();
+ gmx_mm_pr mrc_3_S;
#ifdef CALC_ENERGIES
- gmx_mm_pr hrc_3_S, moh_rc_S;
+ gmx_mm_pr hrc_3_S, moh_rc_S;
#endif
#ifdef CALC_COUL_TAB
#endif /* CALC_COUL_TAB */
#ifdef CALC_COUL_EWALD
- beta2_S = gmx_set1_pr(ic->ewaldcoeff*ic->ewaldcoeff);
- beta_S = gmx_set1_pr(ic->ewaldcoeff);
+ beta2_S = gmx_set1_pr(ic->ewaldcoeff_q*ic->ewaldcoeff_q);
+ beta_S = gmx_set1_pr(ic->ewaldcoeff_q);
#endif
#if (defined CALC_COUL_TAB || defined CALC_COUL_EWALD) && defined CALC_ENERGIES
#endif
#ifdef CALC_COUL_EWALD
/* beta/sqrt(pi) */
- Vc_sub_self = 0.5*ic->ewaldcoeff*M_2_SQRTPI;
+ Vc_sub_self = 0.5*ic->ewaldcoeff_q*M_2_SQRTPI;
#endif
for (ia = 0; ia < UNROLLI; ia++)
#endif /* CALC_COUL_TAB */
#ifdef CALC_COUL_EWALD
- beta2_S = gmx_set1_pr(ic->ewaldcoeff*ic->ewaldcoeff);
- beta_S = gmx_set1_pr(ic->ewaldcoeff);
+ beta2_S = gmx_set1_pr(ic->ewaldcoeff_q*ic->ewaldcoeff_q);
+ beta_S = gmx_set1_pr(ic->ewaldcoeff_q);
#endif
#if (defined CALC_COUL_TAB || defined CALC_COUL_EWALD) && defined CALC_ENERGIES
#endif
#ifdef CALC_COUL_EWALD
/* beta/sqrt(pi) */
- Vc_sub_self = 0.5*ic->ewaldcoeff*M_2_SQRTPI;
+ Vc_sub_self = 0.5*ic->ewaldcoeff_q*M_2_SQRTPI;
#endif
for (ia = 0; ia < UNROLLI; ia++)
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GROwing Monsters And Cloning Shrimps
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
/* IMPORTANT FOR DEVELOPERS:
*
#define PME_SIMD
#endif
+#define PME_GRID_QA 0 /* Gridindex for A-state for Q */
+#define PME_GRID_C6A 2 /* Gridindex for A-state for LJ */
+#define DO_Q 2 /* Electrostatic grids have index q<2 */
+#define DO_Q_AND_LJ 4 /* non-LB LJ grids have index 2 <= q < 4 */
+#define DO_Q_AND_LJ_LB 9 /* With LB rules we need a total of 2+7 grids */
+
+/* Pascal triangle coefficients scaled with (1/2)^6 for LJ-PME with LB-rules */
+const real lb_scale_factor[] = {
+ 1.0/64, 6.0/64, 15.0/64, 20.0/64,
+ 15.0/64, 6.0/64, 1.0/64
+};
+
+/* Pascal triangle coefficients used in solve_pme_lj_yzx, only need to do 4 calculations due to symmetry */
+const real lb_scale_factor_symm[] = { 2.0/64, 12.0/64, 30.0/64, 20.0/64 };
+
/* Include the 4-wide SIMD macro file */
#include "gromacs/simd/four_wide_macros.h"
/* Check if we have 4-wide SIMD macro support */
gmx_bool bSpread; /* These coordinates are used for spreading */
int pme_order;
ivec *idx;
- rvec *fractx; /* Fractional coordinate relative to the
- * lower cell boundary
+ rvec *fractx; /* Fractional coordinate relative to
+ * the lower cell boundary
*/
int nthread;
int *thread_idx; /* Which thread should spread which charge */
ivec nthread_comm; /* The number of threads to communicate with */
} pmegrids_t;
-
typedef struct {
#ifdef PME_SIMD4_SPREAD_GATHER
/* Masks for 4-wide SIMD aligned spreading and gathering */
real * denom;
real * tmp1_alloc;
real * tmp1;
+ real * tmp2;
real * eterm;
real * m2inv;
- real energy;
- matrix vir;
+ real energy_q;
+ matrix vir_q;
+ real energy_lj;
+ matrix vir_lj;
} pme_work_t;
typedef struct gmx_pme {
gmx_bool bPPnode; /* Node also does particle-particle forces */
gmx_bool bFEP; /* Compute Free energy contribution */
+ gmx_bool bFEP_q;
+ gmx_bool bFEP_lj;
int nkx, nky, nkz; /* Grid dimensions */
gmx_bool bP3M; /* Do P3M: optimize the influence function */
int pme_order;
real epsilon_r;
- pmegrids_t pmegridA; /* Grids on which we do spreading/interpolation, includes overlap */
- pmegrids_t pmegridB;
+ int ngrids; /* number of grids we maintain for pmegrid, (c)fftgrid and pfft_setups*/
+
+ pmegrids_t pmegrid[DO_Q_AND_LJ_LB]; /* Grids on which we do spreading/interpolation,
+ * includes overlap Grid indices are ordered as
+ * follows:
+ * 0: Coloumb PME, state A
+ * 1: Coloumb PME, state B
+ * 2-8: LJ-PME
+ * This can probably be done in a better way
+ * but this simple hack works for now
+ */
/* The PME charge spreading grid sizes/strides, includes pme_order-1 */
int pmegrid_nx, pmegrid_ny, pmegrid_nz;
/* pmegrid_nz might be larger than strictly necessary to ensure
int pmegrid_start_ix, pmegrid_start_iy, pmegrid_start_iz;
/* Work data for spreading and gathering */
- pme_spline_work_t *spline_work;
+ pme_spline_work_t *spline_work;
+
+ real **fftgrid; /* Grids for FFT. With 1D FFT decomposition this can be a pointer */
+ /* inside the interpolation grid, but separate for 2D PME decomp. */
+ int fftgrid_nx, fftgrid_ny, fftgrid_nz;
- real *fftgridA; /* Grids for FFT. With 1D FFT decomposition this can be a pointer */
- real *fftgridB; /* inside the interpolation grid, but separate for 2D PME decomp. */
- int fftgrid_nx, fftgrid_ny, fftgrid_nz;
+ t_complex **cfftgrid; /* Grids for complex FFT data */
- t_complex *cfftgridA; /* Grids for complex FFT data */
- t_complex *cfftgridB;
- int cfftgrid_nx, cfftgrid_ny, cfftgrid_nz;
+ int cfftgrid_nx, cfftgrid_ny, cfftgrid_nz;
- gmx_parallel_3dfft_t pfft_setupA;
- gmx_parallel_3dfft_t pfft_setupB;
+ gmx_parallel_3dfft_t *pfft_setup;
- int *nnx, *nny, *nnz;
- real *fshx, *fshy, *fshz;
+ int *nnx, *nny, *nnz;
+ real *fshx, *fshy, *fshz;
- pme_atomcomm_t atc[2]; /* Indexed on decomposition index */
- matrix recipbox;
- splinevec bsp_mod;
+ pme_atomcomm_t atc[2]; /* Indexed on decomposition index */
+ matrix recipbox;
+ splinevec bsp_mod;
+ /* Buffers to store data for local atoms for L-B combination rule
+ * calculations in LJ-PME. lb_buf1 stores either the coefficients
+ * for spreading/gathering (in serial), or the C6 parameters for
+ * local atoms (in parallel). lb_buf2 is only used in parallel,
+ * and stores the sigma values for local atoms. */
+ real *lb_buf1, *lb_buf2;
+ int lb_buf_nalloc; /* Allocation size for the above buffers. */
- pme_overlap_t overlap[2]; /* Indexed on dimension, 0=x, 1=y */
+ pme_overlap_t overlap[2]; /* Indexed on dimension, 0=x, 1=y */
- pme_atomcomm_t atc_energy; /* Only for gmx_pme_calc_energy */
+ pme_atomcomm_t atc_energy; /* Only for gmx_pme_calc_energy */
- rvec *bufv; /* Communication buffer */
- real *bufr; /* Communication buffer */
- int buf_nalloc; /* The communication buffer size */
+ rvec *bufv; /* Communication buffer */
+ real *bufr; /* Communication buffer */
+ int buf_nalloc; /* The communication buffer size */
/* thread local work data for solve_pme */
pme_work_t *work;
real * sum_qgrid_dd_tmp;
} t_gmx_pme;
-
static void calc_interpolation_idx(gmx_pme_t pme, pme_atomcomm_t *atc,
int start, int end, int thread)
{
rzy = pme->recipbox[ZZ][YY];
rzz = pme->recipbox[ZZ][ZZ];
- g2tx = pme->pmegridA.g2t[XX];
- g2ty = pme->pmegridA.g2t[YY];
- g2tz = pme->pmegridA.g2t[ZZ];
+ g2tx = pme->pmegrid[PME_GRID_QA].g2t[XX];
+ g2ty = pme->pmegrid[PME_GRID_QA].g2t[YY];
+ g2tz = pme->pmegrid[PME_GRID_QA].g2t[ZZ];
bThreads = (atc->nthread > 1);
if (bThreads)
}
#ifdef GMX_MPI
-static void
-gmx_sum_qgrid_dd(gmx_pme_t pme, real *grid, int direction)
+static void gmx_sum_qgrid_dd(gmx_pme_t pme, real *grid, int direction)
{
pme_overlap_t *overlap;
int send_index0, send_nindex;
#endif
-static int
-copy_pmegrid_to_fftgrid(gmx_pme_t pme, real *pmegrid, real *fftgrid)
+static int copy_pmegrid_to_fftgrid(gmx_pme_t pme, real *pmegrid, real *fftgrid, int grid_index)
{
ivec local_fft_ndata, local_fft_offset, local_fft_size;
ivec local_pme_size;
int pmeidx, fftidx;
/* Dimensions should be identical for A/B grid, so we just use A here */
- gmx_parallel_3dfft_real_limits(pme->pfft_setupA,
+ gmx_parallel_3dfft_real_limits(pme->pfft_setup[grid_index],
local_fft_ndata,
local_fft_offset,
local_fft_size);
}
-static int
-copy_fftgrid_to_pmegrid(gmx_pme_t pme, const real *fftgrid, real *pmegrid,
- int nthread, int thread)
+static int copy_fftgrid_to_pmegrid(gmx_pme_t pme, const real *fftgrid, real *pmegrid, int grid_index,
+ int nthread, int thread)
{
ivec local_fft_ndata, local_fft_offset, local_fft_size;
ivec local_pme_size;
c1 = omp_cyc_start();
#endif
/* Dimensions should be identical for A/B grid, so we just use A here */
- gmx_parallel_3dfft_real_limits(pme->pfft_setupA,
+ gmx_parallel_3dfft_real_limits(pme->pfft_setup[grid_index],
local_fft_ndata,
local_fft_offset,
local_fft_size);
}
-static void
-wrap_periodic_pmegrid(gmx_pme_t pme, real *pmegrid)
+static void wrap_periodic_pmegrid(gmx_pme_t pme, real *pmegrid)
{
int nx, ny, nz, pnx, pny, pnz, ny_x, overlap, ix, iy, iz;
}
-static void
-unwrap_periodic_pmegrid(gmx_pme_t pme, real *pmegrid)
+static void unwrap_periodic_pmegrid(gmx_pme_t pme, real *pmegrid)
{
int nx, ny, nz, pnx, pny, pnz, ny_x, overlap, ix;
#endif
sfree_aligned(work->denom);
sfree_aligned(work->tmp1);
+ sfree_aligned(work->tmp2);
sfree_aligned(work->eterm);
snew_aligned(work->denom, work->nalloc+simd_width, simd_width*sizeof(real));
snew_aligned(work->tmp1, work->nalloc+simd_width, simd_width*sizeof(real));
+ snew_aligned(work->tmp2, work->nalloc+simd_width, simd_width*sizeof(real));
snew_aligned(work->eterm, work->nalloc+simd_width, simd_width*sizeof(real));
srenew(work->m2inv, work->nalloc);
}
sfree(work->m2);
sfree_aligned(work->denom);
sfree_aligned(work->tmp1);
+ sfree_aligned(work->tmp2);
sfree_aligned(work->eterm);
sfree(work->m2inv);
}
#ifdef PME_SIMD
/* Calculate exponentials through SIMD */
-inline static void calc_exponentials(int gmx_unused start, int end, real f, real *d_aligned, real *r_aligned, real *e_aligned)
+inline static void calc_exponentials_q(int gmx_unused start, int end, real f, real *d_aligned, real *r_aligned, real *e_aligned)
{
{
const gmx_mm_pr two = gmx_set1_pr(2.0);
}
}
#else
-inline static void calc_exponentials(int start, int end, real f, real *d, real *r, real *e)
+inline static void calc_exponentials_q(int start, int end, real f, real *d, real *r, real *e)
{
int kx;
for (kx = start; kx < end; kx++)
}
#endif
+#ifdef PME_SIMD
+/* Calculate exponentials through SIMD */
+inline static void calc_exponentials_lj(int gmx_unused start, int end, real *r_aligned, real *factor_aligned, real *d_aligned)
+{
+ gmx_mm_pr tmp_r, tmp_d, tmp_fac, d_inv, tmp_mk;
+ const gmx_mm_pr sqr_PI = gmx_sqrt_pr(gmx_set1_pr(M_PI));
+ int kx;
+ for (kx = 0; kx < end; kx += GMX_SIMD_WIDTH_HERE)
+ {
+ /* We only need to calculate from start. But since start is 0 or 1
+ * and we want to use aligned loads/stores, we always start from 0.
+ */
+ tmp_d = gmx_load_pr(d_aligned+kx);
+ d_inv = gmx_inv_pr(tmp_d);
+ gmx_store_pr(d_aligned+kx, d_inv);
+ tmp_r = gmx_load_pr(r_aligned+kx);
+ tmp_r = gmx_exp_pr(tmp_r);
+ gmx_store_pr(r_aligned+kx, tmp_r);
+ tmp_mk = gmx_load_pr(factor_aligned+kx);
+ tmp_fac = gmx_mul_pr(sqr_PI, gmx_mul_pr(tmp_mk, gmx_erfc_pr(tmp_mk)));
+ gmx_store_pr(factor_aligned+kx, tmp_fac);
+ }
+}
+#else
+inline static void calc_exponentials_lj(int start, int end, real *r, real *tmp2, real *d)
+{
+ int kx;
+ real mk;
+ for (kx = start; kx < end; kx++)
+ {
+ d[kx] = 1.0/d[kx];
+ }
+
+ for (kx = start; kx < end; kx++)
+ {
+ r[kx] = exp(r[kx]);
+ }
+
+ for (kx = start; kx < end; kx++)
+ {
+ mk = tmp2[kx];
+ tmp2[kx] = sqrt(M_PI)*mk*gmx_erfc(mk);
+ }
+}
+#endif
static int solve_pme_yzx(gmx_pme_t pme, t_complex *grid,
real ewaldcoeff, real vol,
nz = pme->nkz;
/* Dimensions should be identical for A/B grid, so we just use A here */
- gmx_parallel_3dfft_complex_limits(pme->pfft_setupA,
+ gmx_parallel_3dfft_complex_limits(pme->pfft_setup[PME_GRID_QA],
complex_order,
local_ndata,
local_offset,
m2inv[kx] = 1.0/m2[kx];
}
- calc_exponentials(kxstart, kxend, elfac, denom, tmp1, eterm);
+ calc_exponentials_q(kxstart, kxend, elfac, denom, tmp1, eterm);
for (kx = kxstart; kx < kxend; kx++, p0++)
{
tmp1[kx] = -factor*m2k;
}
- calc_exponentials(kxstart, kxend, elfac, denom, tmp1, eterm);
+ calc_exponentials_q(kxstart, kxend, elfac, denom, tmp1, eterm);
for (kx = kxstart; kx < kxend; kx++, p0++)
{
* experiencing problems on semiisotropic membranes.
* IS THAT COMMENT STILL VALID??? (DvdS, 2001/02/07).
*/
- work->vir[XX][XX] = 0.25*virxx;
- work->vir[YY][YY] = 0.25*viryy;
- work->vir[ZZ][ZZ] = 0.25*virzz;
- work->vir[XX][YY] = work->vir[YY][XX] = 0.25*virxy;
- work->vir[XX][ZZ] = work->vir[ZZ][XX] = 0.25*virxz;
- work->vir[YY][ZZ] = work->vir[ZZ][YY] = 0.25*viryz;
+ work->vir_q[XX][XX] = 0.25*virxx;
+ work->vir_q[YY][YY] = 0.25*viryy;
+ work->vir_q[ZZ][ZZ] = 0.25*virzz;
+ work->vir_q[XX][YY] = work->vir_q[YY][XX] = 0.25*virxy;
+ work->vir_q[XX][ZZ] = work->vir_q[ZZ][XX] = 0.25*virxz;
+ work->vir_q[YY][ZZ] = work->vir_q[ZZ][YY] = 0.25*viryz;
+
+ /* This energy should be corrected for a charged system */
+ work->energy_q = 0.5*energy;
+ }
+
+ /* Return the loop count */
+ return local_ndata[YY]*local_ndata[XX];
+}
+
+static int solve_pme_lj_yzx(gmx_pme_t pme, t_complex **grid, gmx_bool bLB,
+ real ewaldcoeff, real vol,
+ gmx_bool bEnerVir, int nthread, int thread)
+{
+ /* do recip sum over local cells in grid */
+ /* y major, z middle, x minor or continuous */
+ int ig, gcount;
+ int kx, ky, kz, maxkx, maxky, maxkz;
+ int nx, ny, nz, iy, iyz0, iyz1, iyz, iz, kxstart, kxend;
+ real mx, my, mz;
+ real factor = M_PI*M_PI/(ewaldcoeff*ewaldcoeff);
+ real ets2, ets2vf;
+ real eterm, vterm, d1, d2, energy = 0;
+ real by, bz;
+ real virxx = 0, virxy = 0, virxz = 0, viryy = 0, viryz = 0, virzz = 0;
+ real rxx, ryx, ryy, rzx, rzy, rzz;
+ real *mhx, *mhy, *mhz, *m2, *denom, *tmp1, *tmp2;
+ real mhxk, mhyk, mhzk, m2k;
+ real mk;
+ pme_work_t *work;
+ real corner_fac;
+ ivec complex_order;
+ ivec local_ndata, local_offset, local_size;
+ nx = pme->nkx;
+ ny = pme->nky;
+ nz = pme->nkz;
+
+ /* Dimensions should be identical for A/B grid, so we just use A here */
+ gmx_parallel_3dfft_complex_limits(pme->pfft_setup[PME_GRID_C6A],
+ complex_order,
+ local_ndata,
+ local_offset,
+ local_size);
+ rxx = pme->recipbox[XX][XX];
+ ryx = pme->recipbox[YY][XX];
+ ryy = pme->recipbox[YY][YY];
+ rzx = pme->recipbox[ZZ][XX];
+ rzy = pme->recipbox[ZZ][YY];
+ rzz = pme->recipbox[ZZ][ZZ];
+
+ maxkx = (nx+1)/2;
+ maxky = (ny+1)/2;
+ maxkz = nz/2+1;
+
+ work = &pme->work[thread];
+ mhx = work->mhx;
+ mhy = work->mhy;
+ mhz = work->mhz;
+ m2 = work->m2;
+ denom = work->denom;
+ tmp1 = work->tmp1;
+ tmp2 = work->tmp2;
+
+ iyz0 = local_ndata[YY]*local_ndata[ZZ]* thread /nthread;
+ iyz1 = local_ndata[YY]*local_ndata[ZZ]*(thread+1)/nthread;
+
+ for (iyz = iyz0; iyz < iyz1; iyz++)
+ {
+ iy = iyz/local_ndata[ZZ];
+ iz = iyz - iy*local_ndata[ZZ];
+
+ ky = iy + local_offset[YY];
+
+ if (ky < maxky)
+ {
+ my = ky;
+ }
+ else
+ {
+ my = (ky - ny);
+ }
+
+ by = 3.0*vol*pme->bsp_mod[YY][ky]
+ / (M_PI*sqrt(M_PI)*ewaldcoeff*ewaldcoeff*ewaldcoeff);
+
+ kz = iz + local_offset[ZZ];
+
+ mz = kz;
+
+ bz = pme->bsp_mod[ZZ][kz];
+
+ /* 0.5 correction for corner points */
+ corner_fac = 1;
+ if (kz == 0 || kz == (nz+1)/2)
+ {
+ corner_fac = 0.5;
+ }
+
+ kxstart = local_offset[XX];
+ kxend = local_offset[XX] + local_ndata[XX];
+ if (bEnerVir)
+ {
+ /* More expensive inner loop, especially because of the
+ * storage of the mh elements in array's. Because x is the
+ * minor grid index, all mh elements depend on kx for
+ * triclinic unit cells.
+ */
+ /* Two explicit loops to avoid a conditional inside the loop */
+ for (kx = kxstart; kx < maxkx; kx++)
+ {
+ mx = kx;
+
+ mhxk = mx * rxx;
+ mhyk = mx * ryx + my * ryy;
+ mhzk = mx * rzx + my * rzy + mz * rzz;
+ m2k = mhxk*mhxk + mhyk*mhyk + mhzk*mhzk;
+ mhx[kx] = mhxk;
+ mhy[kx] = mhyk;
+ mhz[kx] = mhzk;
+ m2[kx] = m2k;
+ denom[kx] = bz*by*pme->bsp_mod[XX][kx];
+ tmp1[kx] = -factor*m2k;
+ tmp2[kx] = sqrt(factor*m2k);
+ }
+
+ for (kx = maxkx; kx < kxend; kx++)
+ {
+ mx = (kx - nx);
+
+ mhxk = mx * rxx;
+ mhyk = mx * ryx + my * ryy;
+ mhzk = mx * rzx + my * rzy + mz * rzz;
+ m2k = mhxk*mhxk + mhyk*mhyk + mhzk*mhzk;
+ mhx[kx] = mhxk;
+ mhy[kx] = mhyk;
+ mhz[kx] = mhzk;
+ m2[kx] = m2k;
+ denom[kx] = bz*by*pme->bsp_mod[XX][kx];
+ tmp1[kx] = -factor*m2k;
+ tmp2[kx] = sqrt(factor*m2k);
+ }
+
+ calc_exponentials_lj(kxstart, kxend, tmp1, tmp2, denom);
+
+ for (kx = kxstart; kx < kxend; kx++)
+ {
+ m2k = factor*m2[kx];
+ eterm = -((1.0 - 2.0*m2k)*tmp1[kx]
+ + 2.0*m2k*tmp2[kx]);
+ vterm = 3.0*(-tmp1[kx] + tmp2[kx]);
+ tmp1[kx] = eterm*denom[kx];
+ tmp2[kx] = vterm*denom[kx];
+ }
+
+ if (!bLB)
+ {
+ t_complex *p0;
+ real struct2;
+
+ p0 = grid[0] + iy*local_size[ZZ]*local_size[XX] + iz*local_size[XX];
+ for (kx = kxstart; kx < kxend; kx++, p0++)
+ {
+ d1 = p0->re;
+ d2 = p0->im;
+
+ eterm = tmp1[kx];
+ vterm = tmp2[kx];
+ p0->re = d1*eterm;
+ p0->im = d2*eterm;
+
+ struct2 = 2.0*(d1*d1+d2*d2);
+
+ tmp1[kx] = eterm*struct2;
+ tmp2[kx] = vterm*struct2;
+ }
+ }
+ else
+ {
+ real *struct2 = denom;
+ real str2;
+
+ for (kx = kxstart; kx < kxend; kx++)
+ {
+ struct2[kx] = 0.0;
+ }
+ /* Due to symmetry we only need to calculate 4 of the 7 terms */
+ for (ig = 0; ig <= 3; ++ig)
+ {
+ t_complex *p0, *p1;
+ real scale;
+
+ p0 = grid[ig] + iy*local_size[ZZ]*local_size[XX] + iz*local_size[XX];
+ p1 = grid[6-ig] + iy*local_size[ZZ]*local_size[XX] + iz*local_size[XX];
+ scale = 2.0*lb_scale_factor_symm[ig];
+ for (kx = kxstart; kx < kxend; ++kx, ++p0, ++p1)
+ {
+ struct2[kx] += scale*(p0->re*p1->re + p0->im*p1->im);
+ }
+
+ }
+ for (ig = 0; ig <= 6; ++ig)
+ {
+ t_complex *p0;
+
+ p0 = grid[ig] + iy*local_size[ZZ]*local_size[XX] + iz*local_size[XX];
+ for (kx = kxstart; kx < kxend; kx++, p0++)
+ {
+ d1 = p0->re;
+ d2 = p0->im;
+
+ eterm = tmp1[kx];
+ p0->re = d1*eterm;
+ p0->im = d2*eterm;
+ }
+ }
+ for (kx = kxstart; kx < kxend; kx++)
+ {
+ eterm = tmp1[kx];
+ vterm = tmp2[kx];
+ str2 = struct2[kx];
+ tmp1[kx] = eterm*str2;
+ tmp2[kx] = vterm*str2;
+ }
+ }
+
+ for (kx = kxstart; kx < kxend; kx++)
+ {
+ ets2 = corner_fac*tmp1[kx];
+ vterm = 2.0*factor*tmp2[kx];
+ energy += ets2;
+ ets2vf = corner_fac*vterm;
+ virxx += ets2vf*mhx[kx]*mhx[kx] - ets2;
+ virxy += ets2vf*mhx[kx]*mhy[kx];
+ virxz += ets2vf*mhx[kx]*mhz[kx];
+ viryy += ets2vf*mhy[kx]*mhy[kx] - ets2;
+ viryz += ets2vf*mhy[kx]*mhz[kx];
+ virzz += ets2vf*mhz[kx]*mhz[kx] - ets2;
+ }
+ }
+ else
+ {
+ /* We don't need to calculate the energy and the virial.
+ * In this case the triclinic overhead is small.
+ */
+
+ /* Two explicit loops to avoid a conditional inside the loop */
+
+ for (kx = kxstart; kx < maxkx; kx++)
+ {
+ mx = kx;
+
+ mhxk = mx * rxx;
+ mhyk = mx * ryx + my * ryy;
+ mhzk = mx * rzx + my * rzy + mz * rzz;
+ m2k = mhxk*mhxk + mhyk*mhyk + mhzk*mhzk;
+ m2[kx] = m2k;
+ denom[kx] = bz*by*pme->bsp_mod[XX][kx];
+ tmp1[kx] = -factor*m2k;
+ tmp2[kx] = sqrt(factor*m2k);
+ }
+
+ for (kx = maxkx; kx < kxend; kx++)
+ {
+ mx = (kx - nx);
+
+ mhxk = mx * rxx;
+ mhyk = mx * ryx + my * ryy;
+ mhzk = mx * rzx + my * rzy + mz * rzz;
+ m2k = mhxk*mhxk + mhyk*mhyk + mhzk*mhzk;
+ m2[kx] = m2k;
+ denom[kx] = bz*by*pme->bsp_mod[XX][kx];
+ tmp1[kx] = -factor*m2k;
+ tmp2[kx] = sqrt(factor*m2k);
+ }
+
+ calc_exponentials_lj(kxstart, kxend, tmp1, tmp2, denom);
+
+ for (kx = kxstart; kx < kxend; kx++)
+ {
+ m2k = factor*m2[kx];
+ eterm = -((1.0 - 2.0*m2k)*tmp1[kx]
+ + 2.0*m2k*tmp2[kx]);
+ tmp1[kx] = eterm*denom[kx];
+ }
+ gcount = (bLB ? 7 : 1);
+ for (ig = 0; ig < gcount; ++ig)
+ {
+ t_complex *p0;
+
+ p0 = grid[ig] + iy*local_size[ZZ]*local_size[XX] + iz*local_size[XX];
+ for (kx = kxstart; kx < kxend; kx++, p0++)
+ {
+ d1 = p0->re;
+ d2 = p0->im;
+
+ eterm = tmp1[kx];
+
+ p0->re = d1*eterm;
+ p0->im = d2*eterm;
+ }
+ }
+ }
+ }
+ if (bEnerVir)
+ {
+ work->vir_lj[XX][XX] = 0.25*virxx;
+ work->vir_lj[YY][YY] = 0.25*viryy;
+ work->vir_lj[ZZ][ZZ] = 0.25*virzz;
+ work->vir_lj[XX][YY] = work->vir_lj[YY][XX] = 0.25*virxy;
+ work->vir_lj[XX][ZZ] = work->vir_lj[ZZ][XX] = 0.25*virxz;
+ work->vir_lj[YY][ZZ] = work->vir_lj[ZZ][YY] = 0.25*viryz;
/* This energy should be corrected for a charged system */
- work->energy = 0.5*energy;
+ work->energy_lj = 0.5*energy;
}
+ /* Return the loop count */
+ return local_ndata[YY]*local_ndata[XX];
+}
+
+static void get_pme_ener_vir_q(const gmx_pme_t pme, int nthread,
+ real *mesh_energy, matrix vir)
+{
+ /* This function sums output over threads and should therefore
+ * only be called after thread synchronization.
+ */
+ int thread;
+
+ *mesh_energy = pme->work[0].energy_q;
+ copy_mat(pme->work[0].vir_q, vir);
- /* Return the loop count */
- return local_ndata[YY]*local_ndata[XX];
+ for (thread = 1; thread < nthread; thread++)
+ {
+ *mesh_energy += pme->work[thread].energy_q;
+ m_add(vir, pme->work[thread].vir_q, vir);
+ }
}
-static void get_pme_ener_vir(const gmx_pme_t pme, int nthread,
- real *mesh_energy, matrix vir)
+static void get_pme_ener_vir_lj(const gmx_pme_t pme, int nthread,
+ real *mesh_energy, matrix vir)
{
- /* This function sums output over threads
- * and should therefore only be called after thread synchronization.
+ /* This function sums output over threads and should therefore
+ * only be called after thread synchronization.
*/
int thread;
- *mesh_energy = pme->work[0].energy;
- copy_mat(pme->work[0].vir, vir);
+ *mesh_energy = pme->work[0].energy_lj;
+ copy_mat(pme->work[0].vir_lj, vir);
for (thread = 1; thread < nthread; thread++)
{
- *mesh_energy += pme->work[thread].energy;
- m_add(vir, pme->work[thread].vir, vir);
+ *mesh_energy += pme->work[thread].energy_lj;
+ m_add(vir, pme->work[thread].vir_lj, vir);
}
}
+
#define DO_FSPLINE(order) \
for (ithx = 0; (ithx < order); ithx++) \
{ \
void make_bsplines(splinevec theta, splinevec dtheta, int order,
rvec fractx[], int nr, int ind[], real charge[],
- gmx_bool bFreeEnergy)
+ gmx_bool bDoSplines)
{
/* construct splines for local atoms */
int i, ii;
* twice, since usually more than half the particles have charges.
*/
ii = ind[i];
- if (bFreeEnergy || charge[ii] != 0.0)
+ if (bDoSplines || charge[ii] != 0.0)
{
xptr = fractx[ii];
switch (order)
int gmx_pme_destroy(FILE *log, gmx_pme_t *pmedata)
{
- int thread;
+ int thread, i;
if (NULL != log)
{
sfree((*pmedata)->nny);
sfree((*pmedata)->nnz);
- pmegrids_destroy(&(*pmedata)->pmegridA);
-
- sfree((*pmedata)->fftgridA);
- sfree((*pmedata)->cfftgridA);
- gmx_parallel_3dfft_destroy((*pmedata)->pfft_setupA);
-
- if ((*pmedata)->pmegridB.grid.grid != NULL)
+ for (i = 0; i < (*pmedata)->ngrids; ++i)
{
- pmegrids_destroy(&(*pmedata)->pmegridB);
- sfree((*pmedata)->fftgridB);
- sfree((*pmedata)->cfftgridB);
- gmx_parallel_3dfft_destroy((*pmedata)->pfft_setupB);
+ pmegrids_destroy(&(*pmedata)->pmegrid[i]);
+ sfree((*pmedata)->fftgrid[i]);
+ sfree((*pmedata)->cfftgrid[i]);
+ gmx_parallel_3dfft_destroy((*pmedata)->pfft_setup[i]);
}
+
+ sfree((*pmedata)->lb_buf1);
+ sfree((*pmedata)->lb_buf2);
+
for (thread = 0; thread < (*pmedata)->nthread; thread++)
{
free_work(&(*pmedata)->work[thread]);
int nnodes_minor,
t_inputrec * ir,
int homenr,
- gmx_bool bFreeEnergy,
+ gmx_bool bFreeEnergy_q,
+ gmx_bool bFreeEnergy_lj,
gmx_bool bReproducible,
int nthread)
{
gmx_pme_t pme = NULL;
- int use_threads, sum_use_threads;
+ int use_threads, sum_use_threads, i;
ivec ndata;
if (debug)
gmx_fatal(FARGS, "pme does not (yet) work with pbc = screw");
}
- pme->bFEP = ((ir->efep != efepNO) && bFreeEnergy);
+ pme->bFEP_q = ((ir->efep != efepNO) && bFreeEnergy_q);
+ pme->bFEP_lj = ((ir->efep != efepNO) && bFreeEnergy_lj);
+ pme->bFEP = (pme->bFEP_q || pme->bFEP_lj);
pme->nkx = ir->nkx;
pme->nky = ir->nky;
pme->nkz = ir->nkz;
pme->pmegrid_nz_base,
&pme->nnz, &pme->fshz);
- pmegrids_init(&pme->pmegridA,
- pme->pmegrid_nx, pme->pmegrid_ny, pme->pmegrid_nz,
- pme->pmegrid_nz_base,
- pme->pme_order,
- pme->bUseThreads,
- pme->nthread,
- pme->overlap[0].s2g1[pme->nodeid_major]-pme->overlap[0].s2g0[pme->nodeid_major+1],
- pme->overlap[1].s2g1[pme->nodeid_minor]-pme->overlap[1].s2g0[pme->nodeid_minor+1]);
-
pme->spline_work = make_pme_spline_work(pme->pme_order);
- ndata[0] = pme->nkx;
- ndata[1] = pme->nky;
- ndata[2] = pme->nkz;
+ ndata[0] = pme->nkx;
+ ndata[1] = pme->nky;
+ ndata[2] = pme->nkz;
+ pme->ngrids = ((ir->ljpme_combination_rule == eljpmeLB) ? DO_Q_AND_LJ_LB : DO_Q_AND_LJ);
+ snew(pme->fftgrid, pme->ngrids);
+ snew(pme->cfftgrid, pme->ngrids);
+ snew(pme->pfft_setup, pme->ngrids);
- /* This routine will allocate the grid data to fit the FFTs */
- gmx_parallel_3dfft_init(&pme->pfft_setupA, ndata,
- &pme->fftgridA, &pme->cfftgridA,
- pme->mpi_comm_d,
- bReproducible, pme->nthread);
-
- if (bFreeEnergy)
+ for (i = 0; i < pme->ngrids; ++i)
{
- pmegrids_init(&pme->pmegridB,
- pme->pmegrid_nx, pme->pmegrid_ny, pme->pmegrid_nz,
- pme->pmegrid_nz_base,
- pme->pme_order,
- pme->bUseThreads,
- pme->nthread,
- pme->nkx % pme->nnodes_major != 0,
- pme->nky % pme->nnodes_minor != 0);
+ if (((ir->ljpme_combination_rule == eljpmeLB) && i >= 2) || i % 2 == 0 || bFreeEnergy_q || bFreeEnergy_lj)
+ {
+ pmegrids_init(&pme->pmegrid[i],
+ pme->pmegrid_nx, pme->pmegrid_ny, pme->pmegrid_nz,
+ pme->pmegrid_nz_base,
+ pme->pme_order,
+ pme->bUseThreads,
+ pme->nthread,
+ pme->overlap[0].s2g1[pme->nodeid_major]-pme->overlap[0].s2g0[pme->nodeid_major+1],
+ pme->overlap[1].s2g1[pme->nodeid_minor]-pme->overlap[1].s2g0[pme->nodeid_minor+1]);
+ /* This routine will allocate the grid data to fit the FFTs */
+ gmx_parallel_3dfft_init(&pme->pfft_setup[i], ndata,
+ &pme->fftgrid[i], &pme->cfftgrid[i],
+ pme->mpi_comm_d,
+ bReproducible, pme->nthread);
- gmx_parallel_3dfft_init(&pme->pfft_setupB, ndata,
- &pme->fftgridB, &pme->cfftgridB,
- pme->mpi_comm_d,
- bReproducible, pme->nthread);
- }
- else
- {
- pme->pmegridB.grid.grid = NULL;
- pme->fftgridB = NULL;
- pme->cfftgridB = NULL;
+ }
}
if (!pme->bP3M)
pme_realloc_atomcomm_things(&pme->atc[0]);
}
+ pme->lb_buf1 = NULL;
+ pme->lb_buf2 = NULL;
+ pme->lb_buf_nalloc = 0;
+
{
int thread;
}
ret = gmx_pme_init(pmedata, cr, pme_src->nnodes_major, pme_src->nnodes_minor,
- &irc, homenr, pme_src->bFEP, FALSE, pme_src->nthread);
+ &irc, homenr, pme_src->bFEP_q, pme_src->bFEP_lj, FALSE, pme_src->nthread);
if (ret == 0)
{
/* We can easily reuse the allocated pme grids in pme_src */
- reuse_pmegrids(&pme_src->pmegridA, &(*pmedata)->pmegridA);
+ reuse_pmegrids(&pme_src->pmegrid[PME_GRID_QA], &(*pmedata)->pmegrid[PME_GRID_QA]);
/* We would like to reuse the fft grids, but that's harder */
}
pmegrid_t *pmegrid;
real *grid_th;
- gmx_parallel_3dfft_real_limits(pme->pfft_setupA,
+ gmx_parallel_3dfft_real_limits(pme->pfft_setup[PME_GRID_QA],
local_fft_ndata,
local_fft_offset,
local_fft_size);
const real *grid_th;
real *commbuf = NULL;
- gmx_parallel_3dfft_real_limits(pme->pfft_setupA,
+ gmx_parallel_3dfft_real_limits(pme->pfft_setup[PME_GRID_QA],
local_fft_ndata,
local_fft_offset,
local_fft_size);
* communication setup.
*/
- gmx_parallel_3dfft_real_limits(pme->pfft_setupA,
+ gmx_parallel_3dfft_real_limits(pme->pfft_setup[PME_GRID_QA],
local_fft_ndata,
local_fft_offset,
local_fft_size);
static void spread_on_grid(gmx_pme_t pme,
pme_atomcomm_t *atc, pmegrids_t *grids,
gmx_bool bCalcSplines, gmx_bool bSpread,
- real *fftgrid)
+ real *fftgrid, gmx_bool bDoSplines )
{
int nthread, thread;
#ifdef PME_TIME_THREADS
if (bCalcSplines)
{
make_bsplines(spline->theta, spline->dtheta, pme->pme_order,
- atc->fractx, spline->n, spline->ind, atc->q, pme->bFEP);
+ atc->fractx, spline->n, spline->ind, atc->q, bDoSplines);
}
if (bSpread)
{
ivec local_fft_ndata, local_fft_offset, local_fft_size;
- gmx_parallel_3dfft_real_limits(pme->pfft_setupA,
+ gmx_parallel_3dfft_real_limits(pme->pfft_setup[PME_GRID_QA],
local_fft_ndata,
local_fft_offset,
local_fft_size);
atc->q = q;
/* We only use the A-charges grid */
- grid = &pme->pmegridA;
+ grid = &pme->pmegrid[PME_GRID_QA];
/* Only calculate the spline coefficients, don't actually spread */
- spread_on_grid(pme, atc, NULL, TRUE, FALSE, pme->fftgridA);
+ spread_on_grid(pme, atc, NULL, TRUE, FALSE, pme->fftgrid[PME_GRID_QA], FALSE);
*V = gather_energy_bsplines(pme, grid->grid.grid, atc);
}
*pme_ret = (*pmedata)[ind];
}
-
int gmx_pmeonly(gmx_pme_t pme,
- t_commrec *cr, t_nrnb *nrnb,
+ t_commrec *cr, t_nrnb *mynrnb,
gmx_wallcycle_t wcycle,
gmx_walltime_accounting_t walltime_accounting,
- real ewaldcoeff,
+ real ewaldcoeff_q, real ewaldcoeff_lj,
t_inputrec *ir)
{
int npmedata;
matrix box;
rvec *x_pp = NULL, *f_pp = NULL;
real *chargeA = NULL, *chargeB = NULL;
- real lambda = 0;
+ real *c6A = NULL, *c6B = NULL;
+ real *sigmaA = NULL, *sigmaB = NULL;
+ real lambda_q = 0;
+ real lambda_lj = 0;
int maxshift_x = 0, maxshift_y = 0;
- real energy, dvdlambda;
- matrix vir;
+ real energy_q, energy_lj, dvdlambda_q, dvdlambda_lj;
+ matrix vir_q, vir_lj;
float cycles;
int count;
gmx_bool bEnerVir;
+ int pme_flags;
gmx_large_int_t step, step_rel;
ivec grid_switch;
pme_pp = gmx_pme_pp_init(cr);
- init_nrnb(nrnb);
+ init_nrnb(mynrnb);
count = 0;
do /****** this is a quasi-loop over time steps! */
do
{
/* Domain decomposition */
- ret = gmx_pme_recv_q_x(pme_pp,
- &natoms,
- &chargeA, &chargeB, box, &x_pp, &f_pp,
- &maxshift_x, &maxshift_y,
- &pme->bFEP, &lambda,
- &bEnerVir,
- &step,
- grid_switch, &ewaldcoeff);
+ ret = gmx_pme_recv_params_coords(pme_pp,
+ &natoms,
+ &chargeA, &chargeB,
+ &c6A, &c6B,
+ &sigmaA, &sigmaB,
+ box, &x_pp, &f_pp,
+ &maxshift_x, &maxshift_y,
+ &pme->bFEP_q, &pme->bFEP_lj,
+ &lambda_q, &lambda_lj,
+ &bEnerVir,
+ &pme_flags,
+ &step,
+ grid_switch, &ewaldcoeff_q, &ewaldcoeff_lj);
if (ret == pmerecvqxSWITCHGRID)
{
if (ret == pmerecvqxRESETCOUNTERS)
{
/* Reset the cycle and flop counters */
- reset_pmeonly_counters(wcycle, walltime_accounting, nrnb, ir, step);
+ reset_pmeonly_counters(wcycle, walltime_accounting, mynrnb, ir, step);
}
}
while (ret == pmerecvqxSWITCHGRID || ret == pmerecvqxRESETCOUNTERS);
wallcycle_start(wcycle, ewcPMEMESH);
- dvdlambda = 0;
- clear_mat(vir);
- gmx_pme_do(pme, 0, natoms, x_pp, f_pp, chargeA, chargeB, box,
- cr, maxshift_x, maxshift_y, nrnb, wcycle, vir, ewaldcoeff,
- &energy, lambda, &dvdlambda,
- GMX_PME_DO_ALL_F | (bEnerVir ? GMX_PME_CALC_ENER_VIR : 0));
+ dvdlambda_q = 0;
+ dvdlambda_lj = 0;
+ clear_mat(vir_q);
+ clear_mat(vir_lj);
+
+ gmx_pme_do(pme, 0, natoms, x_pp, f_pp,
+ chargeA, chargeB, c6A, c6B, sigmaA, sigmaB, box,
+ cr, maxshift_x, maxshift_y, mynrnb, wcycle,
+ vir_q, ewaldcoeff_q, vir_lj, ewaldcoeff_lj,
+ &energy_q, &energy_lj, lambda_q, lambda_lj, &dvdlambda_q, &dvdlambda_lj,
+ pme_flags | GMX_PME_DO_ALL_F | (bEnerVir ? GMX_PME_CALC_ENER_VIR : 0));
cycles = wallcycle_stop(wcycle, ewcPMEMESH);
gmx_pme_send_force_vir_ener(pme_pp,
- f_pp, vir, energy, dvdlambda,
- cycles);
+ f_pp, vir_q, energy_q, vir_lj, energy_lj,
+ dvdlambda_q, dvdlambda_lj, cycles);
count++;
} /***** end of quasi-loop, we stop with the break above */
return 0;
}
+static void
+calc_initial_lb_coeffs(gmx_pme_t pme, real *local_c6, real *local_sigma)
+{
+ int i;
+
+ for (i = 0; i < pme->atc[0].n; ++i)
+ {
+ real sigma4;
+
+ sigma4 = local_sigma[i];
+ sigma4 = sigma4*sigma4;
+ sigma4 = sigma4*sigma4;
+ pme->atc[0].q[i] = local_c6[i] / sigma4;
+ }
+}
+
+static void
+calc_next_lb_coeffs(gmx_pme_t pme, real *local_sigma)
+{
+ int i;
+
+ for (i = 0; i < pme->atc[0].n; ++i)
+ {
+ pme->atc[0].q[i] *= local_sigma[i];
+ }
+}
+
+static void
+do_redist_x_q(gmx_pme_t pme, t_commrec *cr, int start, int homenr,
+ gmx_bool bFirst, rvec x[], real *data)
+{
+ int d;
+ pme_atomcomm_t *atc;
+ atc = &pme->atc[0];
+
+ for (d = pme->ndecompdim - 1; d >= 0; d--)
+ {
+ int n_d;
+ rvec *x_d;
+ real *q_d;
+
+ if (d == pme->ndecompdim - 1)
+ {
+ n_d = homenr;
+ x_d = x + start;
+ q_d = data;
+ }
+ else
+ {
+ n_d = pme->atc[d + 1].n;
+ x_d = atc->x;
+ q_d = atc->q;
+ }
+ atc = &pme->atc[d];
+ atc->npd = n_d;
+ if (atc->npd > atc->pd_nalloc)
+ {
+ atc->pd_nalloc = over_alloc_dd(atc->npd);
+ srenew(atc->pd, atc->pd_nalloc);
+ }
+ pme_calc_pidx_wrapper(n_d, pme->recipbox, x_d, atc);
+ where();
+ /* Redistribute x (only once) and qA/c6A or qB/c6B */
+ if (DOMAINDECOMP(cr))
+ {
+ dd_pmeredist_x_q(pme, n_d, bFirst, x_d, q_d, atc);
+ }
+ else
+ {
+ pmeredist_pd(pme, TRUE, n_d, bFirst, x_d, q_d, atc);
+ }
+ }
+}
+
+/* TODO: when adding free-energy support, sigmaB will no longer be
+ * unused */
int gmx_pme_do(gmx_pme_t pme,
int start, int homenr,
rvec x[], rvec f[],
real *chargeA, real *chargeB,
+ real *c6A, real *c6B,
+ real *sigmaA, real gmx_unused *sigmaB,
matrix box, t_commrec *cr,
int maxshift_x, int maxshift_y,
t_nrnb *nrnb, gmx_wallcycle_t wcycle,
- matrix vir, real ewaldcoeff,
- real *energy, real lambda,
- real *dvdlambda, int flags)
+ matrix vir_q, real ewaldcoeff_q,
+ matrix vir_lj, real ewaldcoeff_lj,
+ real *energy_q, real *energy_lj,
+ real lambda_q, real lambda_lj,
+ real *dvdlambda_q, real *dvdlambda_lj,
+ int flags)
{
- int q, d, i, j, ntot, npme;
+ int q, d, i, j, ntot, npme, qmax;
int nx, ny, nz;
int n_d, local_ny;
pme_atomcomm_t *atc = NULL;
real *ptr;
rvec *x_d, *f_d;
real *charge = NULL, *q_d;
- real energy_AB[2];
- matrix vir_AB[2];
+ real energy_AB[4];
+ matrix vir_AB[4];
+ real scale, lambda;
gmx_bool bClearF;
gmx_parallel_3dfft_t pfft_setup;
real * fftgrid;
t_complex * cfftgrid;
int thread;
+ gmx_bool bFirst, bDoSplines;
const gmx_bool bCalcEnerVir = flags & GMX_PME_CALC_ENER_VIR;
const gmx_bool bCalcF = flags & GMX_PME_CALC_F;
atc->pd_nalloc = over_alloc_dd(atc->npd);
srenew(atc->pd, atc->pd_nalloc);
}
- atc->maxshift = (atc->dimind == 0 ? maxshift_x : maxshift_y);
+ for (d = pme->ndecompdim-1; d >= 0; d--)
+ {
+ atc = &pme->atc[d];
+ atc->maxshift = (atc->dimind == 0 ? maxshift_x : maxshift_y);
+ }
}
else
{
+ atc = &pme->atc[0];
/* This could be necessary for TPI */
pme->atc[0].n = homenr;
+ if (DOMAINDECOMP(cr))
+ {
+ pme_realloc_atomcomm_things(atc);
+ }
+ atc->x = x;
+ atc->f = f;
}
- for (q = 0; q < (pme->bFEP ? 2 : 1); q++)
+ m_inv_ur0(box, pme->recipbox);
+ bFirst = TRUE;
+
+ /* For simplicity, we construct the splines for all particles if
+ * more than one PME calculations is needed. Some optimization
+ * could be done by keeping track of which atoms have splines
+ * constructed, and construct new splines on each pass for atoms
+ * that don't yet have them.
+ */
+
+ bDoSplines = pme->bFEP || ((flags & GMX_PME_DO_COULOMB) && (flags & GMX_PME_DO_LJ));
+
+ /* We need a maximum of four separate PME calculations:
+ * q=0: Coulomb PME with charges from state A
+ * q=1: Coulomb PME with charges from state B
+ * q=2: LJ PME with C6 from state A
+ * q=3: LJ PME with C6 from state B
+ * For Lorentz-Berthelot combination rules, a separate loop is used to
+ * calculate all the terms
+ */
+
+ /* If we are doing LJ-PME with LB, we only do Q here */
+ qmax = (flags & GMX_PME_LJ_LB) ? DO_Q : DO_Q_AND_LJ;
+
+ for (q = 0; q < qmax; ++q)
{
- if (q == 0)
+ /* Check if we should do calculations at this q
+ * If q is odd we should be doing FEP
+ * If q < 2 we should be doing electrostatic PME
+ * If q >= 2 we should be doing LJ-PME
+ */
+ if ((!pme->bFEP_q && q == 1)
+ || (!pme->bFEP_lj && q == 3)
+ || (!(flags & GMX_PME_DO_COULOMB) && q < 2)
+ || (!(flags & GMX_PME_DO_LJ) && q >= 2))
{
- pmegrid = &pme->pmegridA;
- fftgrid = pme->fftgridA;
- cfftgrid = pme->cfftgridA;
- pfft_setup = pme->pfft_setupA;
- charge = chargeA+start;
+ continue;
}
- else
+ /* Unpack structure */
+ pmegrid = &pme->pmegrid[q];
+ fftgrid = pme->fftgrid[q];
+ cfftgrid = pme->cfftgrid[q];
+ pfft_setup = pme->pfft_setup[q];
+ switch (q)
{
- pmegrid = &pme->pmegridB;
- fftgrid = pme->fftgridB;
- cfftgrid = pme->cfftgridB;
- pfft_setup = pme->pfft_setupB;
- charge = chargeB+start;
+ case 0: charge = chargeA + start; break;
+ case 1: charge = chargeB + start; break;
+ case 2: charge = c6A + start; break;
+ case 3: charge = c6B + start; break;
}
+
grid = pmegrid->grid.grid;
- /* Unpack structure */
+
if (debug)
{
fprintf(debug, "PME: nnodes = %d, nodeid = %d\n",
}
where();
- m_inv_ur0(box, pme->recipbox);
-
if (pme->nnodes == 1)
{
- atc = &pme->atc[0];
- if (DOMAINDECOMP(cr))
- {
- atc->n = homenr;
- pme_realloc_atomcomm_things(atc);
- }
- atc->x = x;
atc->q = charge;
- atc->f = f;
}
else
{
wallcycle_start(wcycle, ewcPME_REDISTXF);
- for (d = pme->ndecompdim-1; d >= 0; d--)
- {
- if (d == pme->ndecompdim-1)
- {
- n_d = homenr;
- x_d = x + start;
- q_d = charge;
- }
- else
- {
- n_d = pme->atc[d+1].n;
- x_d = atc->x;
- q_d = atc->q;
- }
- atc = &pme->atc[d];
- atc->npd = n_d;
- if (atc->npd > atc->pd_nalloc)
- {
- atc->pd_nalloc = over_alloc_dd(atc->npd);
- srenew(atc->pd, atc->pd_nalloc);
- }
- atc->maxshift = (atc->dimind == 0 ? maxshift_x : maxshift_y);
- pme_calc_pidx_wrapper(n_d, pme->recipbox, x_d, atc);
- where();
-
- /* Redistribute x (only once) and qA or qB */
- if (DOMAINDECOMP(cr))
- {
- dd_pmeredist_x_q(pme, n_d, q == 0, x_d, q_d, atc);
- }
- else
- {
- pmeredist_pd(pme, TRUE, n_d, q == 0, x_d, q_d, atc);
- }
- }
+ do_redist_x_q(pme, cr, start, homenr, bFirst, x, charge);
where();
wallcycle_stop(wcycle, ewcPME_REDISTXF);
wallcycle_start(wcycle, ewcPME_SPREADGATHER);
/* Spread the charges on a grid */
- spread_on_grid(pme, &pme->atc[0], pmegrid, q == 0, TRUE, fftgrid);
+ spread_on_grid(pme, &pme->atc[0], pmegrid, bFirst, TRUE, fftgrid, bDoSplines);
- if (q == 0)
+ if (bFirst)
{
inc_nrnb(nrnb, eNR_WEIGHTS, DIM*atc->n);
}
}
#endif
- copy_pmegrid_to_fftgrid(pme, grid, fftgrid);
+ copy_pmegrid_to_fftgrid(pme, grid, fftgrid, q);
}
wallcycle_stop(wcycle, ewcPME_SPREADGATHER);
/* solve in k-space for our local cells */
if (thread == 0)
{
- wallcycle_start(wcycle, ewcPME_SOLVE);
+ wallcycle_start(wcycle, (q < DO_Q ? ewcPME_SOLVE : ewcLJPME));
}
- loop_count =
- solve_pme_yzx(pme, cfftgrid, ewaldcoeff,
- box[XX][XX]*box[YY][YY]*box[ZZ][ZZ],
- bCalcEnerVir,
- pme->nthread, thread);
+ if (q < DO_Q)
+ {
+ loop_count =
+ solve_pme_yzx(pme, cfftgrid, ewaldcoeff_q,
+ box[XX][XX]*box[YY][YY]*box[ZZ][ZZ],
+ bCalcEnerVir,
+ pme->nthread, thread);
+ }
+ else
+ {
+ loop_count =
+ solve_pme_lj_yzx(pme, &cfftgrid, FALSE, ewaldcoeff_lj,
+ box[XX][XX]*box[YY][YY]*box[ZZ][ZZ],
+ bCalcEnerVir,
+ pme->nthread, thread);
+ }
+
if (thread == 0)
{
- wallcycle_stop(wcycle, ewcPME_SOLVE);
+ wallcycle_stop(wcycle, (q < DO_Q ? ewcPME_SOLVE : ewcLJPME));
where();
inc_nrnb(nrnb, eNR_SOLVEPME, loop_count);
}
wallcycle_start(wcycle, ewcPME_SPREADGATHER);
}
- copy_fftgrid_to_pmegrid(pme, fftgrid, grid, pme->nthread, thread);
+ copy_fftgrid_to_pmegrid(pme, fftgrid, grid, q, pme->nthread, thread);
}
}
/* End of thread parallel section.
* atc->f is the actual force array, not a buffer,
* therefore we should not clear it.
*/
- bClearF = (q == 0 && PAR(cr));
+ lambda = q < DO_Q ? lambda_q : lambda_lj;
+ bClearF = (bFirst && PAR(cr));
#pragma omp parallel for num_threads(pme->nthread) schedule(static)
for (thread = 0; thread < pme->nthread; thread++)
{
gather_f_bsplines(pme, grid, bClearF, atc,
&atc->spline[thread],
- pme->bFEP ? (q == 0 ? 1.0-lambda : lambda) : 1.0);
+ pme->bFEP ? (q % 2 == 0 ? 1.0-lambda : lambda) : 1.0);
}
where();
/* This should only be called on the master thread
* and after the threads have synchronized.
*/
- get_pme_ener_vir(pme, pme->nthread, &energy_AB[q], vir_AB[q]);
+ if (q < 2)
+ {
+ get_pme_ener_vir_q(pme, pme->nthread, &energy_AB[q], vir_AB[q]);
+ }
+ else
+ {
+ get_pme_ener_vir_lj(pme, pme->nthread, &energy_AB[q], vir_AB[q]);
+ }
}
+ bFirst = FALSE;
} /* of q-loop */
+ /* For Lorentz-Berthelot combination rules in LJ-PME, we need to calculate
+ * seven terms. */
+
+ if (flags & GMX_PME_LJ_LB)
+ {
+ real *local_c6 = NULL, *local_sigma = NULL;
+ if (pme->nnodes == 1)
+ {
+ if (pme->lb_buf1 == NULL)
+ {
+ pme->lb_buf_nalloc = pme->atc[0].n;
+ snew(pme->lb_buf1, pme->lb_buf_nalloc);
+ }
+ pme->atc[0].q = pme->lb_buf1;
+ local_c6 = c6A;
+ local_sigma = sigmaA;
+ }
+ else
+ {
+ atc = &pme->atc[0];
+
+ wallcycle_start(wcycle, ewcPME_REDISTXF);
+
+ do_redist_x_q(pme, cr, start, homenr, bFirst, x, c6A);
+ if (pme->lb_buf_nalloc < atc->n)
+ {
+ pme->lb_buf_nalloc = atc->nalloc;
+ srenew(pme->lb_buf1, pme->lb_buf_nalloc);
+ srenew(pme->lb_buf2, pme->lb_buf_nalloc);
+ }
+ local_c6 = pme->lb_buf1;
+ for (i = 0; i < atc->n; ++i)
+ {
+ local_c6[i] = atc->q[i];
+ }
+ where();
+
+ do_redist_x_q(pme, cr, start, homenr, FALSE, x, sigmaA);
+ local_sigma = pme->lb_buf2;
+ for (i = 0; i < atc->n; ++i)
+ {
+ local_sigma[i] = atc->q[i];
+ }
+ where();
+
+ wallcycle_stop(wcycle, ewcPME_REDISTXF);
+ }
+ calc_initial_lb_coeffs(pme, local_c6, local_sigma);
+
+ /*Seven terms in LJ-PME with LB, q < 2 reserved for electrostatics*/
+ for (q = 2; q < 9; ++q)
+ {
+ /* Unpack structure */
+ pmegrid = &pme->pmegrid[q];
+ fftgrid = pme->fftgrid[q];
+ cfftgrid = pme->cfftgrid[q];
+ pfft_setup = pme->pfft_setup[q];
+ calc_next_lb_coeffs(pme, local_sigma);
+ grid = pmegrid->grid.grid;
+ where();
+
+ if (flags & GMX_PME_SPREAD_Q)
+ {
+ wallcycle_start(wcycle, ewcPME_SPREADGATHER);
+ /* Spread the charges on a grid */
+ spread_on_grid(pme, &pme->atc[0], pmegrid, bFirst, TRUE, fftgrid, bDoSplines);
+
+ if (bFirst)
+ {
+ inc_nrnb(nrnb, eNR_WEIGHTS, DIM*atc->n);
+ }
+ inc_nrnb(nrnb, eNR_SPREADQBSP,
+ pme->pme_order*pme->pme_order*pme->pme_order*atc->n);
+ if (pme->nthread == 1)
+ {
+ wrap_periodic_pmegrid(pme, grid);
+
+ /* sum contributions to local grid from other nodes */
+#ifdef GMX_MPI
+ if (pme->nnodes > 1)
+ {
+ gmx_sum_qgrid_dd(pme, grid, GMX_SUM_QGRID_FORWARD);
+ where();
+ }
+#endif
+ copy_pmegrid_to_fftgrid(pme, grid, fftgrid, q);
+ }
+
+ wallcycle_stop(wcycle, ewcPME_SPREADGATHER);
+ }
+
+ /*Here we start a large thread parallel region*/
+#pragma omp parallel num_threads(pme->nthread) private(thread)
+ {
+ thread = gmx_omp_get_thread_num();
+ if (flags & GMX_PME_SOLVE)
+ {
+ /* do 3d-fft */
+ if (thread == 0)
+ {
+ wallcycle_start(wcycle, ewcPME_FFT);
+ }
+
+ gmx_parallel_3dfft_execute(pfft_setup, GMX_FFT_REAL_TO_COMPLEX,
+ thread, wcycle);
+ if (thread == 0)
+ {
+ wallcycle_stop(wcycle, ewcPME_FFT);
+ }
+ where();
+ }
+ }
+ bFirst = FALSE;
+ }
+ if (flags & GMX_PME_SOLVE)
+ {
+ int loop_count;
+ /* solve in k-space for our local cells */
+#pragma omp parallel num_threads(pme->nthread) private(thread)
+ {
+ thread = gmx_omp_get_thread_num();
+ if (thread == 0)
+ {
+ wallcycle_start(wcycle, ewcLJPME);
+ }
+
+ loop_count =
+ solve_pme_lj_yzx(pme, &pme->cfftgrid[2], TRUE, ewaldcoeff_lj,
+ box[XX][XX]*box[YY][YY]*box[ZZ][ZZ],
+ bCalcEnerVir,
+ pme->nthread, thread);
+ if (thread == 0)
+ {
+ wallcycle_stop(wcycle, ewcLJPME);
+ where();
+ inc_nrnb(nrnb, eNR_SOLVEPME, loop_count);
+ }
+ }
+ }
+
+ if (bCalcEnerVir)
+ {
+ /* This should only be called on the master thread and
+ * after the threads have synchronized.
+ */
+ get_pme_ener_vir_lj(pme, pme->nthread, &energy_AB[2], vir_AB[2]);
+ }
+
+ if (bCalcF)
+ {
+ bFirst = !(flags & GMX_PME_DO_COULOMB);
+ calc_initial_lb_coeffs(pme, local_c6, local_sigma);
+ for (q = 8; q >= 2; --q)
+ {
+ /* Unpack structure */
+ pmegrid = &pme->pmegrid[q];
+ fftgrid = pme->fftgrid[q];
+ cfftgrid = pme->cfftgrid[q];
+ pfft_setup = pme->pfft_setup[q];
+ grid = pmegrid->grid.grid;
+ calc_next_lb_coeffs(pme, local_sigma);
+ where();
+#pragma omp parallel num_threads(pme->nthread) private(thread)
+ {
+ thread = gmx_omp_get_thread_num();
+ /* do 3d-invfft */
+ if (thread == 0)
+ {
+ where();
+ wallcycle_start(wcycle, ewcPME_FFT);
+ }
+
+ gmx_parallel_3dfft_execute(pfft_setup, GMX_FFT_COMPLEX_TO_REAL,
+ thread, wcycle);
+ if (thread == 0)
+ {
+ wallcycle_stop(wcycle, ewcPME_FFT);
+
+ where();
+
+ if (pme->nodeid == 0)
+ {
+ ntot = pme->nkx*pme->nky*pme->nkz;
+ npme = ntot*log((real)ntot)/log(2.0);
+ inc_nrnb(nrnb, eNR_FFT, 2*npme);
+ }
+ wallcycle_start(wcycle, ewcPME_SPREADGATHER);
+ }
+
+ copy_fftgrid_to_pmegrid(pme, fftgrid, grid, q, pme->nthread, thread);
+
+ } /*#pragma omp parallel*/
+
+ /* distribute local grid to all nodes */
+#ifdef GMX_MPI
+ if (pme->nnodes > 1)
+ {
+ gmx_sum_qgrid_dd(pme, grid, GMX_SUM_QGRID_BACKWARD);
+ }
+#endif
+ where();
+
+ unwrap_periodic_pmegrid(pme, grid);
+
+ /* interpolate forces for our local atoms */
+ where();
+ bClearF = (bFirst && PAR(cr));
+ scale = pme->bFEP ? (q < 9 ? 1.0-lambda_lj : lambda_lj) : 1.0;
+ scale *= lb_scale_factor[q-2];
+#pragma omp parallel for num_threads(pme->nthread) schedule(static)
+ for (thread = 0; thread < pme->nthread; thread++)
+ {
+ gather_f_bsplines(pme, grid, bClearF, &pme->atc[0],
+ &pme->atc[0].spline[thread],
+ scale);
+ }
+ where();
+
+ inc_nrnb(nrnb, eNR_GATHERFBSP,
+ pme->pme_order*pme->pme_order*pme->pme_order*pme->atc[0].n);
+ wallcycle_stop(wcycle, ewcPME_SPREADGATHER);
+
+ bFirst = FALSE;
+ } /*for (q = 8; q >= 2; --q)*/
+ } /*if (bCalcF)*/
+ } /*if (flags & GMX_PME_LJ_LB)*/
+
if (bCalcF && pme->nnodes > 1)
{
wallcycle_start(wcycle, ewcPME_REDISTXF);
if (bCalcEnerVir)
{
- if (!pme->bFEP)
+ if (flags & GMX_PME_DO_COULOMB)
{
- *energy = energy_AB[0];
- m_add(vir, vir_AB[0], vir);
+ if (!pme->bFEP_q)
+ {
+ *energy_q = energy_AB[0];
+ m_add(vir_q, vir_AB[0], vir_q);
+ }
+ else
+ {
+ *energy_q = (1.0-lambda_q)*energy_AB[0] + lambda_q*energy_AB[1];
+ *dvdlambda_q += energy_AB[1] - energy_AB[0];
+ for (i = 0; i < DIM; i++)
+ {
+ for (j = 0; j < DIM; j++)
+ {
+ vir_q[i][j] += (1.0-lambda_q)*vir_AB[0][i][j] +
+ lambda_q*vir_AB[1][i][j];
+ }
+ }
+ }
+ if (debug)
+ {
+ fprintf(debug, "Electrostatic PME mesh energy: %g\n", *energy_q);
+ }
}
else
{
- *energy = (1.0-lambda)*energy_AB[0] + lambda*energy_AB[1];
- *dvdlambda += energy_AB[1] - energy_AB[0];
- for (i = 0; i < DIM; i++)
+ *energy_q = 0;
+ }
+
+ if (flags & GMX_PME_DO_LJ)
+ {
+ if (!pme->bFEP_lj)
+ {
+ *energy_lj = energy_AB[2];
+ m_add(vir_lj, vir_AB[2], vir_lj);
+ }
+ else
{
- for (j = 0; j < DIM; j++)
+ *energy_lj = (1.0-lambda_lj)*energy_AB[2] + lambda_lj*energy_AB[3];
+ *dvdlambda_lj += energy_AB[3] - energy_AB[2];
+ for (i = 0; i < DIM; i++)
{
- vir[i][j] += (1.0-lambda)*vir_AB[0][i][j] +
- lambda*vir_AB[1][i][j];
+ for (j = 0; j < DIM; j++)
+ {
+ vir_lj[i][j] += (1.0-lambda_lj)*vir_AB[2][i][j] + lambda_lj*vir_AB[3][i][j];
+ }
}
}
+ if (debug)
+ {
+ fprintf(debug, "Lennard-Jones PME mesh energy: %g\n", *energy_lj);
+ }
+ }
+ else
+ {
+ *energy_lj = 0;
}
}
- else
- {
- *energy = 0;
- }
-
- if (debug)
- {
- fprintf(debug, "PME mesh energy: %g\n", *energy);
- }
-
return 0;
}
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GROwing Monsters And Cloning Shrimps
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifdef HAVE_CONFIG_H
#include "gromacs/utility/gmxmpi.h"
+enum {
+ eCommType_ChargeA, eCommType_ChargeB, eCommType_C6A, eCommType_C6B,
+ eCommType_SigmaA, eCommType_SigmaB, eCommType_NR, eCommType_COORD,
+ eCommType_CNB
+};
+
+/* Some parts of the code(gmx_pme_send_q, gmx_pme_recv_q_x) assume
+ * that the six first flags are exactly in this order.
+ * If more PP_PME_...-flags are to be introduced be aware of some of
+ * the PME-specific flags in pme.h. Currently, they are also passed
+ * through here.
+ */
+
#define PP_PME_CHARGE (1<<0)
#define PP_PME_CHARGEB (1<<1)
-#define PP_PME_COORD (1<<2)
-#define PP_PME_FEP (1<<3)
-#define PP_PME_ENER_VIR (1<<4)
-#define PP_PME_FINISH (1<<5)
-#define PP_PME_SWITCHGRID (1<<6)
-#define PP_PME_RESETCOUNTERS (1<<7)
-
-
-#define PME_PP_SIGSTOP (1<<0)
+#define PP_PME_C6 (1<<2)
+#define PP_PME_C6B (1<<3)
+#define PP_PME_SIGMA (1<<4)
+#define PP_PME_SIGMAB (1<<5)
+#define PP_PME_COORD (1<<6)
+#define PP_PME_FEP_Q (1<<7)
+#define PP_PME_FEP_LJ (1<<8)
+#define PP_PME_ENER_VIR (1<<9)
+#define PP_PME_FINISH (1<<10)
+#define PP_PME_SWITCHGRID (1<<11)
+#define PP_PME_RESETCOUNTERS (1<<12)
+
+#define PME_PP_SIGSTOP (1<<0)
#define PME_PP_SIGSTOPNSS (1<<1)
typedef struct gmx_pme_pp {
int flags_charge; /* The flags sent along with the last charges */
real *chargeA;
real *chargeB;
+ real *c6A;
+ real *c6B;
+ real *sigmaA;
+ real *sigmaB;
rvec *x;
rvec *f;
int nalloc;
matrix box;
int maxshift_x;
int maxshift_y;
- real lambda;
+ real lambda_q;
+ real lambda_lj;
int flags;
gmx_large_int_t step;
- ivec grid_size; /* For PME grid tuning */
- real ewaldcoeff; /* For PME grid tuning */
+ ivec grid_size; /* For PME grid tuning */
+ real ewaldcoeff_q; /* For PME grid tuning */
+ real ewaldcoeff_lj;
} gmx_pme_comm_n_box_t;
typedef struct {
- matrix vir;
- real energy;
- real dvdlambda;
+ matrix vir_q;
+ matrix vir_lj;
+ real energy_q;
+ real energy_lj;
+ real dvdlambda_q;
+ real dvdlambda_lj;
float cycles;
gmx_stop_cond_t stop_cond;
} gmx_pme_comm_vir_ene_t;
MPI_Comm_rank(cr->mpi_comm_mygroup, &rank);
get_pme_ddnodes(cr, rank, &pme_pp->nnode, &pme_pp->node, &pme_pp->node_peer);
snew(pme_pp->nat, pme_pp->nnode);
- snew(pme_pp->req, 2*pme_pp->nnode);
- snew(pme_pp->stat, 2*pme_pp->nnode);
+ snew(pme_pp->req, eCommType_NR*pme_pp->nnode);
+ snew(pme_pp->stat, eCommType_NR*pme_pp->nnode);
pme_pp->nalloc = 0;
pme_pp->flags_charge = 0;
#endif
/* This should be faster with a real non-blocking MPI implementation */
/* #define GMX_PME_DELAYED_WAIT */
-static void gmx_pme_send_q_x_wait(gmx_domdec_t gmx_unused *dd)
+static void gmx_pme_send_params_coords_wait(gmx_domdec_t gmx_unused *dd)
{
#ifdef GMX_MPI
if (dd->nreq_pme)
#endif
}
-static void gmx_pme_send_q_x(t_commrec *cr, int flags,
- real gmx_unused *chargeA, real gmx_unused *chargeB,
- matrix box, rvec gmx_unused *x,
- real lambda,
- int maxshift_x, int maxshift_y,
- gmx_large_int_t step)
+static void gmx_pme_send_params_coords(t_commrec *cr, int flags,
+ real gmx_unused *chargeA, real gmx_unused *chargeB,
+ real gmx_unused *c6A, real gmx_unused *c6B,
+ real gmx_unused *sigmaA, real gmx_unused *sigmaB,
+ matrix box, rvec gmx_unused *x,
+ real lambda_q, real lambda_lj,
+ int maxshift_x, int maxshift_y,
+ gmx_large_int_t step)
{
gmx_domdec_t *dd;
gmx_pme_comm_n_box_t *cnb;
#ifdef GMX_PME_DELAYED_WAIT
/* When can not use cnb until pending communication has finished */
- gmx_pme_send_x_q_wait(dd);
+ gmx_pme_send_params_coords_wait(dd);
#endif
if (dd->pme_receive_vir_ener)
cnb->natoms = n;
cnb->maxshift_x = maxshift_x;
cnb->maxshift_y = maxshift_y;
- cnb->lambda = lambda;
+ cnb->lambda_q = lambda_q;
+ cnb->lambda_lj = lambda_lj;
cnb->step = step;
if (flags & PP_PME_COORD)
{
}
#ifdef GMX_MPI
MPI_Isend(cnb, sizeof(*cnb), MPI_BYTE,
- dd->pme_nodeid, 0, cr->mpi_comm_mysim,
+ dd->pme_nodeid, eCommType_CNB, cr->mpi_comm_mysim,
&dd->req_pme[dd->nreq_pme++]);
#endif
}
- else if (flags & PP_PME_CHARGE)
+ else if (flags & (PP_PME_CHARGE | PP_PME_C6 | PP_PME_SIGMA))
{
#ifdef GMX_MPI
/* Communicate only the number of atoms */
MPI_Isend(&n, sizeof(n), MPI_BYTE,
- dd->pme_nodeid, 0, cr->mpi_comm_mysim,
+ dd->pme_nodeid, eCommType_CNB, cr->mpi_comm_mysim,
&dd->req_pme[dd->nreq_pme++]);
#endif
}
if (flags & PP_PME_CHARGE)
{
MPI_Isend(chargeA, n*sizeof(real), MPI_BYTE,
- dd->pme_nodeid, 1, cr->mpi_comm_mysim,
+ dd->pme_nodeid, eCommType_ChargeA, cr->mpi_comm_mysim,
&dd->req_pme[dd->nreq_pme++]);
}
if (flags & PP_PME_CHARGEB)
{
MPI_Isend(chargeB, n*sizeof(real), MPI_BYTE,
- dd->pme_nodeid, 2, cr->mpi_comm_mysim,
+ dd->pme_nodeid, eCommType_ChargeB, cr->mpi_comm_mysim,
+ &dd->req_pme[dd->nreq_pme++]);
+ }
+ if (flags & PP_PME_C6)
+ {
+ MPI_Isend(c6A, n*sizeof(real), MPI_BYTE,
+ dd->pme_nodeid, eCommType_C6A, cr->mpi_comm_mysim,
+ &dd->req_pme[dd->nreq_pme++]);
+ }
+ if (flags & PP_PME_C6B)
+ {
+ MPI_Isend(c6B, n*sizeof(real), MPI_BYTE,
+ dd->pme_nodeid, eCommType_C6B, cr->mpi_comm_mysim,
+ &dd->req_pme[dd->nreq_pme++]);
+ }
+ if (flags & PP_PME_SIGMA)
+ {
+ MPI_Isend(sigmaA, n*sizeof(real), MPI_BYTE,
+ dd->pme_nodeid, eCommType_SigmaA, cr->mpi_comm_mysim,
+ &dd->req_pme[dd->nreq_pme++]);
+ }
+ if (flags & PP_PME_SIGMAB)
+ {
+ MPI_Isend(sigmaB, n*sizeof(real), MPI_BYTE,
+ dd->pme_nodeid, eCommType_SigmaB, cr->mpi_comm_mysim,
&dd->req_pme[dd->nreq_pme++]);
}
if (flags & PP_PME_COORD)
{
MPI_Isend(x[0], n*sizeof(rvec), MPI_BYTE,
- dd->pme_nodeid, 3, cr->mpi_comm_mysim,
+ dd->pme_nodeid, eCommType_COORD, cr->mpi_comm_mysim,
&dd->req_pme[dd->nreq_pme++]);
}
}
/* We can skip this wait as we are sure x and q will not be modified
* before the next call to gmx_pme_send_x_q or gmx_pme_receive_f.
*/
- gmx_pme_send_q_x_wait(dd);
+ gmx_pme_send_params_coords_wait(dd);
#endif
#endif
}
-void gmx_pme_send_q(t_commrec *cr,
- gmx_bool bFreeEnergy, real *chargeA, real *chargeB,
- int maxshift_x, int maxshift_y)
+void gmx_pme_send_parameters(t_commrec *cr,
+ gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
+ real *chargeA, real *chargeB,
+ real *c6A, real *c6B, real *sigmaA, real *sigmaB,
+ int maxshift_x, int maxshift_y)
{
int flags;
- flags = PP_PME_CHARGE;
- if (bFreeEnergy)
+ flags = PP_PME_CHARGE | PP_PME_C6 | PP_PME_SIGMA;
+ if (bFreeEnergy_q || bFreeEnergy_lj)
{
- flags |= PP_PME_CHARGEB;
+ /* Assumes that the B state flags are in the bits just above
+ * the ones for the A state. */
+ flags |= (flags << 1);
}
- gmx_pme_send_q_x(cr, flags,
- chargeA, chargeB, NULL, NULL, 0, maxshift_x, maxshift_y, -1);
+ gmx_pme_send_params_coords(cr, flags, chargeA, chargeB, c6A, c6B, sigmaA, sigmaB,
+ NULL, NULL, 0, 0, maxshift_x, maxshift_y, -1);
}
-void gmx_pme_send_x(t_commrec *cr, matrix box, rvec *x,
- gmx_bool bFreeEnergy, real lambda,
- gmx_bool bEnerVir,
- gmx_large_int_t step)
+void gmx_pme_send_coordinates(t_commrec *cr, matrix box, rvec *x,
+ gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
+ real lambda_q, real lambda_lj,
+ gmx_bool bEnerVir, int pme_flags,
+ gmx_large_int_t step)
{
int flags;
- flags = PP_PME_COORD;
- if (bFreeEnergy)
+ flags = pme_flags | PP_PME_COORD;
+ if (bFreeEnergy_q)
+ {
+ flags |= PP_PME_FEP_Q;
+ }
+ if (bFreeEnergy_lj)
{
- flags |= PP_PME_FEP;
+ flags |= PP_PME_FEP_LJ;
}
if (bEnerVir)
{
flags |= PP_PME_ENER_VIR;
}
-
- gmx_pme_send_q_x(cr, flags, NULL, NULL, box, x, lambda, 0, 0, step);
+ gmx_pme_send_params_coords(cr, flags, NULL, NULL, NULL, NULL, NULL, NULL,
+ box, x, lambda_q, lambda_lj, 0, 0, step);
}
void gmx_pme_send_finish(t_commrec *cr)
flags = PP_PME_FINISH;
- gmx_pme_send_q_x(cr, flags, NULL, NULL, NULL, NULL, 0, 0, 0, -1);
+ gmx_pme_send_params_coords(cr, flags, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, 0, 0, 0, 0, -1);
}
-void gmx_pme_send_switchgrid(t_commrec gmx_unused *cr, ivec gmx_unused grid_size, real gmx_unused ewaldcoeff)
+void gmx_pme_send_switchgrid(t_commrec gmx_unused *cr,
+ ivec gmx_unused grid_size,
+ real gmx_unused ewaldcoeff_q,
+ real gmx_unused ewaldcoeff_lj)
{
#ifdef GMX_MPI
gmx_pme_comm_n_box_t cnb;
{
cnb.flags = PP_PME_SWITCHGRID;
copy_ivec(grid_size, cnb.grid_size);
- cnb.ewaldcoeff = ewaldcoeff;
+ cnb.ewaldcoeff_q = ewaldcoeff_q;
+ cnb.ewaldcoeff_lj = ewaldcoeff_lj;
/* We send this, uncommon, message blocking to simplify the code */
MPI_Send(&cnb, sizeof(cnb), MPI_BYTE,
- cr->dd->pme_nodeid, 0, cr->mpi_comm_mysim);
+ cr->dd->pme_nodeid, eCommType_CNB, cr->mpi_comm_mysim);
}
#endif
}
/* We send this, uncommon, message blocking to simplify the code */
MPI_Send(&cnb, sizeof(cnb), MPI_BYTE,
- cr->dd->pme_nodeid, 0, cr->mpi_comm_mysim);
+ cr->dd->pme_nodeid, eCommType_CNB, cr->mpi_comm_mysim);
}
#endif
}
-int gmx_pme_recv_q_x(struct gmx_pme_pp *pme_pp,
- int *natoms,
- real **chargeA, real **chargeB,
- matrix gmx_unused box, rvec **x, rvec **f,
- int gmx_unused *maxshift_x, int gmx_unused *maxshift_y,
- gmx_bool gmx_unused *bFreeEnergy, real gmx_unused *lambda,
- gmx_bool gmx_unused *bEnerVir,
- gmx_large_int_t gmx_unused *step,
- ivec gmx_unused grid_size, real gmx_unused *ewaldcoeff)
+int gmx_pme_recv_params_coords(struct gmx_pme_pp *pme_pp,
+ int *natoms,
+ real **chargeA,
+ real **chargeB,
+ real **c6A,
+ real **c6B,
+ real **sigmaA,
+ real **sigmaB,
+ matrix gmx_unused box,
+ rvec **x,
+ rvec **f,
+ int gmx_unused *maxshift_x,
+ int gmx_unused *maxshift_y,
+ gmx_bool gmx_unused *bFreeEnergy_q,
+ gmx_bool gmx_unused *bFreeEnergy_lj,
+ real gmx_unused *lambda_q,
+ real gmx_unused *lambda_lj,
+ gmx_bool gmx_unused *bEnerVir,
+ int *pme_flags,
+ gmx_large_int_t gmx_unused *step,
+ ivec gmx_unused grid_size,
+ real gmx_unused *ewaldcoeff_q,
+ real gmx_unused *ewaldcoeff_lj)
{
gmx_pme_comm_n_box_t cnb;
int nat = 0, q, messages, sender;
messages = 0;
/* avoid compiler warning about unused variable without MPI support */
- cnb.flags = 0;
+ cnb.flags = 0;
+ *pme_flags = 0;
#ifdef GMX_MPI
do
{
/* Receive the send count, box and time step from the peer PP node */
MPI_Recv(&cnb, sizeof(cnb), MPI_BYTE,
- pme_pp->node_peer, 0,
+ pme_pp->node_peer, eCommType_CNB,
pme_pp->mpi_comm_mysim, MPI_STATUS_IGNORE);
if (debug)
{
/* Special case, receive the new parameters and return */
copy_ivec(cnb.grid_size, grid_size);
- *ewaldcoeff = cnb.ewaldcoeff;
-
+ *ewaldcoeff_q = cnb.ewaldcoeff_q;
+ *ewaldcoeff_lj = cnb.ewaldcoeff_lj;
return pmerecvqxSWITCHGRID;
}
return pmerecvqxRESETCOUNTERS;
}
- if (cnb.flags & PP_PME_CHARGE)
+ if (cnb.flags & (PP_PME_CHARGE | PP_PME_C6 | PP_PME_SIGMA))
{
/* Receive the send counts from the other PP nodes */
for (sender = 0; sender < pme_pp->nnode; sender++)
{
MPI_Irecv(&(pme_pp->nat[sender]), sizeof(pme_pp->nat[0]),
MPI_BYTE,
- pme_pp->node[sender], 0,
+ pme_pp->node[sender], eCommType_CNB,
pme_pp->mpi_comm_mysim, &pme_pp->req[messages++]);
}
}
if (nat > pme_pp->nalloc)
{
pme_pp->nalloc = over_alloc_dd(nat);
- srenew(pme_pp->chargeA, pme_pp->nalloc);
+ if (cnb.flags & PP_PME_CHARGE)
+ {
+ srenew(pme_pp->chargeA, pme_pp->nalloc);
+ }
if (cnb.flags & PP_PME_CHARGEB)
{
srenew(pme_pp->chargeB, pme_pp->nalloc);
}
+ if (cnb.flags & PP_PME_C6)
+ {
+ srenew(pme_pp->c6A, pme_pp->nalloc);
+ }
+ if (cnb.flags & PP_PME_C6B)
+ {
+ srenew(pme_pp->c6B, pme_pp->nalloc);
+ }
+ if (cnb.flags & PP_PME_SIGMA)
+ {
+ srenew(pme_pp->sigmaA, pme_pp->nalloc);
+ }
+ if (cnb.flags & PP_PME_SIGMAB)
+ {
+ srenew(pme_pp->sigmaB, pme_pp->nalloc);
+ }
srenew(pme_pp->x, pme_pp->nalloc);
srenew(pme_pp->f, pme_pp->nalloc);
}
*maxshift_y = cnb.maxshift_y;
/* Receive the charges in place */
- for (q = 0; q < ((cnb.flags & PP_PME_CHARGEB) ? 2 : 1); q++)
+ for (q = 0; q < eCommType_NR; q++)
{
- if (q == 0)
+ if (!(cnb.flags & (PP_PME_CHARGE<<q)))
{
- charge_pp = pme_pp->chargeA;
+ continue;
}
- else
+ switch (q)
{
- charge_pp = pme_pp->chargeB;
+ case eCommType_ChargeA: charge_pp = pme_pp->chargeA; break;
+ case eCommType_ChargeB: charge_pp = pme_pp->chargeB; break;
+ case eCommType_C6A: charge_pp = pme_pp->c6A; break;
+ case eCommType_C6B: charge_pp = pme_pp->c6B; break;
+ case eCommType_SigmaA: charge_pp = pme_pp->sigmaA; break;
+ case eCommType_SigmaB: charge_pp = pme_pp->sigmaB; break;
+ default: gmx_incons("Wrong eCommType");
}
nat = 0;
for (sender = 0; sender < pme_pp->nnode; sender++)
MPI_Irecv(charge_pp+nat,
pme_pp->nat[sender]*sizeof(real),
MPI_BYTE,
- pme_pp->node[sender], 1+q,
+ pme_pp->node[sender], q,
pme_pp->mpi_comm_mysim,
&pme_pp->req[messages++]);
nat += pme_pp->nat[sender];
if (cnb.flags & PP_PME_COORD)
{
- if (!(pme_pp->flags_charge & PP_PME_CHARGE))
+ if (!(pme_pp->flags_charge & (PP_PME_CHARGE | PP_PME_C6)))
{
- gmx_incons("PME-only node received coordinates before charges"
+ gmx_incons("PME-only node received coordinates before charges and/or C6-values"
);
}
/* The box, FE flag and lambda are sent along with the coordinates
* */
copy_mat(cnb.box, box);
- *bFreeEnergy = (cnb.flags & PP_PME_FEP);
- *lambda = cnb.lambda;
- *bEnerVir = (cnb.flags & PP_PME_ENER_VIR);
-
- if (*bFreeEnergy && !(pme_pp->flags_charge & PP_PME_CHARGEB))
+ *bFreeEnergy_q = (cnb.flags & PP_PME_FEP_Q);
+ *bFreeEnergy_lj = (cnb.flags & PP_PME_FEP_LJ);
+ *lambda_q = cnb.lambda_q;
+ *lambda_lj = cnb.lambda_lj;
+ *bEnerVir = (cnb.flags & PP_PME_ENER_VIR);
+ *pme_flags = cnb.flags;
+
+ if (*bFreeEnergy_q && !(pme_pp->flags_charge & PP_PME_CHARGEB))
{
gmx_incons("PME-only node received free energy request, but "
"did not receive B-state charges");
}
+ if (*bFreeEnergy_lj && !(pme_pp->flags_charge & PP_PME_C6B))
+ {
+ gmx_incons("PME-only node received free energy request, but "
+ "did not receive B-state C6-values");
+ }
+
/* Receive the coordinates in place */
nat = 0;
for (sender = 0; sender < pme_pp->nnode; sender++)
{
MPI_Irecv(pme_pp->x[nat], pme_pp->nat[sender]*sizeof(rvec),
MPI_BYTE,
- pme_pp->node[sender], 3,
+ pme_pp->node[sender], eCommType_COORD,
pme_pp->mpi_comm_mysim, &pme_pp->req[messages++]);
nat += pme_pp->nat[sender];
if (debug)
*natoms = nat;
*chargeA = pme_pp->chargeA;
*chargeB = pme_pp->chargeB;
+ *c6A = pme_pp->c6A;
+ *c6B = pme_pp->c6B;
+ *sigmaA = pme_pp->sigmaA;
+ *sigmaB = pme_pp->sigmaB;
*x = pme_pp->x;
*f = pme_pp->f;
}
static void receive_virial_energy(t_commrec *cr,
- matrix vir, real *energy, real *dvdlambda,
+ matrix vir_q, real *energy_q,
+ matrix vir_lj, real *energy_lj,
+ real *dvdlambda_q, real *dvdlambda_lj,
float *pme_cycles)
{
gmx_pme_comm_vir_ene_t cve;
memset(&cve, 0, sizeof(cve));
#endif
- m_add(vir, cve.vir, vir);
- *energy = cve.energy;
- *dvdlambda += cve.dvdlambda;
- *pme_cycles = cve.cycles;
+ m_add(vir_q, cve.vir_q, vir_q);
+ m_add(vir_lj, cve.vir_lj, vir_lj);
+ *energy_q = cve.energy_q;
+ *energy_lj = cve.energy_lj;
+ *dvdlambda_q += cve.dvdlambda_q;
+ *dvdlambda_lj += cve.dvdlambda_lj;
+ *pme_cycles = cve.cycles;
if (cve.stop_cond != gmx_stop_cond_none)
{
}
else
{
- *energy = 0;
+ *energy_q = 0;
+ *energy_lj = 0;
*pme_cycles = 0;
}
}
void gmx_pme_receive_f(t_commrec *cr,
- rvec f[], matrix vir,
- real *energy, real *dvdlambda,
+ rvec f[], matrix vir_q, real *energy_q,
+ matrix vir_lj, real *energy_lj,
+ real *dvdlambda_q, real *dvdlambda_lj,
float *pme_cycles)
{
int natoms, i;
#ifdef GMX_PME_DELAYED_WAIT
/* Wait for the x request to finish */
- gmx_pme_send_q_x_wait(cr->dd);
+ gmx_pme_send_params_coords_wait(cr->dd);
#endif
natoms = cr->dd->nat_home;
}
- receive_virial_energy(cr, vir, energy, dvdlambda, pme_cycles);
+ receive_virial_energy(cr, vir_q, energy_q, vir_lj, energy_lj, dvdlambda_q, dvdlambda_lj, pme_cycles);
}
void gmx_pme_send_force_vir_ener(struct gmx_pme_pp *pme_pp,
- rvec gmx_unused *f, matrix vir,
- real energy, real dvdlambda,
+ rvec gmx_unused *f,
+ matrix vir_q, real energy_q,
+ matrix vir_lj, real energy_lj,
+ real dvdlambda_q, real dvdlambda_lj,
float cycles)
{
gmx_pme_comm_vir_ene_t cve;
}
/* send virial and energy to our last PP node */
- copy_mat(vir, cve.vir);
- cve.energy = energy;
- cve.dvdlambda = dvdlambda;
+ copy_mat(vir_q, cve.vir_q);
+ copy_mat(vir_lj, cve.vir_lj);
+ cve.energy_q = energy_q;
+ cve.energy_lj = energy_lj;
+ cve.dvdlambda_q = dvdlambda_q;
+ cve.dvdlambda_lj = dvdlambda_lj;
/* check for the signals to send back to a PP node */
cve.stop_cond = gmx_get_stop_condition();
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
- *
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GROwing Monsters And Cloning Shrimps
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
gmx_enerdata_t *enerd,
t_forcerec *fr)
{
- real e, v, dvdl;
+ real e_q, e_lj, v, dvdl_q, dvdl_lj;
float cycles_ppdpme, cycles_seppme;
cycles_ppdpme = wallcycle_stop(wcycle, ewcPPDURINGPME);
* forces, virial and energy from the PME nodes here.
*/
wallcycle_start(wcycle, ewcPP_PMEWAITRECVF);
- dvdl = 0;
- gmx_pme_receive_f(cr, fr->f_novirsum, fr->vir_el_recip, &e, &dvdl,
+ dvdl_q = 0;
+ dvdl_lj = 0;
+ gmx_pme_receive_f(cr, fr->f_novirsum, fr->vir_el_recip, &e_q,
+ fr->vir_lj_recip, &e_lj, &dvdl_q, &dvdl_lj,
&cycles_seppme);
if (bSepDVDL)
{
- gmx_print_sepdvdl(fplog, "PME mesh", e, dvdl);
+ gmx_print_sepdvdl(fplog, "Electrostatic PME mesh", e_q, dvdl_q);
+ gmx_print_sepdvdl(fplog, "Lennard-Jones PME mesh", e_lj, dvdl_lj);
}
- enerd->term[F_COUL_RECIP] += e;
- enerd->dvdl_lin[efptCOUL] += dvdl;
+ enerd->term[F_COUL_RECIP] += e_q;
+ enerd->term[F_LJ_RECIP] += e_lj;
+ enerd->dvdl_lin[efptCOUL] += dvdl_q;
+ enerd->dvdl_lin[efptVDW] += dvdl_lj;
+
if (wcycle)
{
dd_cycles_add(cr->dd, cycles_seppme, ddCyclPME);
/* Add the mesh contribution to the virial */
m_add(vir_force, fr->vir_el_recip, vir_force);
}
+ if (EVDW_PME(fr->vdwtype))
+ {
+ /* Add the mesh contribution to the virial */
+ m_add(vir_force, fr->vir_lj_recip, vir_force);
+ }
if (debug)
{
pr_rvecs(debug, 0, "vir_force", vir_force, DIM);
* we do not need to worry about shifting.
*/
+ int pme_flags = 0;
+
wallcycle_start(wcycle, ewcPP_PMESENDX);
bBS = (inputrec->nwall == 2);
svmul(inputrec->wall_ewald_zfac, boxs[ZZ], boxs[ZZ]);
}
- gmx_pme_send_x(cr, bBS ? boxs : box, x,
- mdatoms->nChargePerturbed, lambda[efptCOUL],
- (flags & (GMX_FORCE_VIRIAL | GMX_FORCE_ENERGY)), step);
+ if (EEL_PME(fr->eeltype))
+ {
+ pme_flags |= GMX_PME_DO_COULOMB;
+ }
+
+ if (EVDW_PME(fr->vdwtype))
+ {
+ pme_flags |= GMX_PME_DO_LJ;
+ if (fr->ljpme_combination_rule == eljpmeLB)
+ {
+ pme_flags |= GMX_PME_LJ_LB;
+ }
+ }
+
+ gmx_pme_send_coordinates(cr, bBS ? boxs : box, x,
+ mdatoms->nChargePerturbed, mdatoms->nTypePerturbed, lambda[efptCOUL], lambda[efptVDW],
+ (flags & (GMX_FORCE_VIRIAL | GMX_FORCE_ENERGY)),
+ pme_flags, step);
wallcycle_stop(wcycle, ewcPP_PMESENDX);
}
* we do not need to worry about shifting.
*/
+ int pme_flags = 0;
+
wallcycle_start(wcycle, ewcPP_PMESENDX);
bBS = (inputrec->nwall == 2);
svmul(inputrec->wall_ewald_zfac, boxs[ZZ], boxs[ZZ]);
}
- gmx_pme_send_x(cr, bBS ? boxs : box, x,
- mdatoms->nChargePerturbed, lambda[efptCOUL],
- (flags & (GMX_FORCE_VIRIAL | GMX_FORCE_ENERGY)), step);
+ if (EEL_PME(fr->eeltype))
+ {
+ pme_flags |= GMX_PME_DO_COULOMB;
+ }
+
+ if (EVDW_PME(fr->vdwtype))
+ {
+ pme_flags |= GMX_PME_DO_LJ;
+ if (fr->ljpme_combination_rule == eljpmeLB)
+ {
+ pme_flags |= GMX_PME_LJ_LB;
+ }
+ }
+
+ gmx_pme_send_coordinates(cr, bBS ? boxs : box, x,
+ mdatoms->nChargePerturbed, mdatoms->nTypePerturbed, lambda[efptCOUL], lambda[efptVDW],
+ (flags & (GMX_FORCE_VIRIAL | GMX_FORCE_ENERGY)),
+ pme_flags, step);
wallcycle_stop(wcycle, ewcPP_PMESENDX);
}
sfree(savex);
}
+
+static void
+integrate_table(real vdwtab[], real scale, int offstart, int rstart, int rend,
+ double *enerout, double *virout)
+{
+ double enersum, virsum;
+ double invscale, invscale2, invscale3;
+ double r, ea, eb, ec, pa, pb, pc, pd;
+ double y0, f, g, h;
+ int ri, offset, tabfactor;
+
+ invscale = 1.0/scale;
+ invscale2 = invscale*invscale;
+ invscale3 = invscale*invscale2;
+
+ /* Following summation derived from cubic spline definition,
+ * Numerical Recipies in C, second edition, p. 113-116. Exact for
+ * the cubic spline. We first calculate the negative of the
+ * energy from rvdw to rvdw_switch, assuming that g(r)=1, and then
+ * add the more standard, abrupt cutoff correction to that result,
+ * yielding the long-range correction for a switched function. We
+ * perform both the pressure and energy loops at the same time for
+ * simplicity, as the computational cost is low. */
+
+ if (offstart == 0)
+ {
+ /* Since the dispersion table has been scaled down a factor
+ * 6.0 and the repulsion a factor 12.0 to compensate for the
+ * c6/c12 parameters inside nbfp[] being scaled up (to save
+ * flops in kernels), we need to correct for this.
+ */
+ tabfactor = 6.0;
+ }
+ else
+ {
+ tabfactor = 12.0;
+ }
+
+ enersum = 0.0;
+ virsum = 0.0;
+ for (ri = rstart; ri < rend; ++ri)
+ {
+ r = ri*invscale;
+ ea = invscale3;
+ eb = 2.0*invscale2*r;
+ ec = invscale*r*r;
+
+ pa = invscale3;
+ pb = 3.0*invscale2*r;
+ pc = 3.0*invscale*r*r;
+ pd = r*r*r;
+
+ /* this "8" is from the packing in the vdwtab array - perhaps
+ should be defined? */
+
+ offset = 8*ri + offstart;
+ y0 = vdwtab[offset];
+ f = vdwtab[offset+1];
+ g = vdwtab[offset+2];
+ h = vdwtab[offset+3];
+
+ enersum += y0*(ea/3 + eb/2 + ec) + f*(ea/4 + eb/3 + ec/2) + g*(ea/5 + eb/4 + ec/3) + h*(ea/6 + eb/5 + ec/4);
+ virsum += f*(pa/4 + pb/3 + pc/2 + pd) + 2*g*(pa/5 + pb/4 + pc/3 + pd/2) + 3*h*(pa/6 + pb/5 + pc/4 + pd/3);
+ }
+ *enerout = 4.0*M_PI*enersum*tabfactor;
+ *virout = 4.0*M_PI*virsum*tabfactor;
+}
+
void calc_enervirdiff(FILE *fplog, int eDispCorr, t_forcerec *fr)
{
double eners[2], virs[2], enersum, virsum, y0, f, g, h;
*/
eners[0] += 4.0*M_PI*fr->enershiftsix*rc3/3.0;
eners[1] += 4.0*M_PI*fr->enershifttwelve*rc3/3.0;
-
- invscale = 1.0/(scale);
- invscale2 = invscale*invscale;
- invscale3 = invscale*invscale2;
-
- /* following summation derived from cubic spline definition,
- Numerical Recipies in C, second edition, p. 113-116. Exact
- for the cubic spline. We first calculate the negative of
- the energy from rvdw to rvdw_switch, assuming that g(r)=1,
- and then add the more standard, abrupt cutoff correction to
- that result, yielding the long-range correction for a
- switched function. We perform both the pressure and energy
- loops at the same time for simplicity, as the computational
- cost is low. */
-
for (i = 0; i < 2; i++)
{
- enersum = 0.0; virsum = 0.0;
- if (i == 0)
- {
- offstart = 0;
- /* Since the dispersion table has been scaled down a factor 6.0 and the repulsion
- * a factor 12.0 to compensate for the c6/c12 parameters inside nbfp[] being scaled
- * up (to save flops in kernels), we need to correct for this.
- */
- tabfactor = 6.0;
- }
- else
- {
- offstart = 4;
- tabfactor = 12.0;
- }
- for (ri = ri0; ri < ri1; ri++)
- {
- r = ri*invscale;
- ea = invscale3;
- eb = 2.0*invscale2*r;
- ec = invscale*r*r;
-
- pa = invscale3;
- pb = 3.0*invscale2*r;
- pc = 3.0*invscale*r*r;
- pd = r*r*r;
-
- /* this "8" is from the packing in the vdwtab array - perhaps should be #define'ed? */
- offset = 8*ri + offstart;
- y0 = vdwtab[offset];
- f = vdwtab[offset+1];
- g = vdwtab[offset+2];
- h = vdwtab[offset+3];
-
- enersum += y0*(ea/3 + eb/2 + ec) + f*(ea/4 + eb/3 + ec/2) + g*(ea/5 + eb/4 + ec/3) + h*(ea/6 + eb/5 + ec/4);
- virsum += f*(pa/4 + pb/3 + pc/2 + pd) + 2*g*(pa/5 + pb/4 + pc/3 + pd/2) + 3*h*(pa/6 + pb/5 + pc/4 + pd/3);
- }
-
- enersum *= 4.0*M_PI*tabfactor;
- virsum *= 4.0*M_PI*tabfactor;
+ enersum = 0;
+ virsum = 0;
+ integrate_table(vdwtab, scale, (i == 0 ? 0 : 4), ri0, ri1, &enersum, &virsum);
eners[i] -= enersum;
virs[i] -= virsum;
}
virs[0] += 8.0*M_PI/rc3;
virs[1] += -16.0*M_PI/(3.0*rc9);
}
+ else if (EVDW_PME(fr->vdwtype))
+ {
+ if (EVDW_SWITCHED(fr->vdwtype) && fr->rvdw_switch == 0)
+ {
+ gmx_fatal(FARGS,
+ "With dispersion correction rvdw-switch can not be zero "
+ "for vdw-type = %s", evdw_names[fr->vdwtype]);
+ }
+
+ scale = fr->nblists[0].table_vdw.scale;
+ vdwtab = fr->nblists[0].table_vdw.data;
+
+ ri0 = floor(fr->rvdw_switch*scale);
+ ri1 = ceil(fr->rvdw*scale);
+ r0 = ri0/scale;
+ r1 = ri1/scale;
+ rc3 = r0*r0*r0;
+ rc9 = rc3*rc3*rc3;
+
+ /* Calculate self-interaction coefficient (assuming that
+ * the reciprocal-space contribution is constant in the
+ * region that contributes to the self-interaction).
+ */
+ fr->enershiftsix = pow(fr->ewaldcoeff_lj, 6) / 6.0;
+
+ /* Calculate C12 values as without PME. */
+ if (EVDW_SWITCHED(fr->vdwtype))
+ {
+ enersum = 0;
+ virsum = 0;
+ integrate_table(vdwtab, scale, 4, ri0, ri1, &enersum, &virsum);
+ eners[1] -= enersum;
+ virs[1] -= virsum;
+ }
+ /* Add analytical corrections, C6 for the whole range, C12
+ * from rvdw_switch to infinity.
+ */
+
+ eners[0] += -pow(sqrt(M_PI)*fr->ewaldcoeff_lj, 3)/3.0;
+ eners[1] += 4.0*M_PI/(9.0*rc9);
+ virs[0] += pow(sqrt(M_PI)*fr->ewaldcoeff_lj, 3);
+ virs[1] += -16.0*M_PI/(3.0*rc9);
+ }
else if ((fr->vdwtype == evdwCUT) || (fr->vdwtype == evdwUSER))
{
if (fr->vdwtype == evdwUSER && fplog)
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * GROwing Monsters And Cloning Shrimps
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
etabEwaldSwitch,
etabEwaldUser,
etabEwaldUserSwitch,
+ etabLJ6Ewald,
etabLJ6Switch,
etabLJ12Switch,
etabCOULSwitch,
{ "Ewald-Switch", TRUE },
{ "Ewald-User", TRUE },
{ "Ewald-User-Switch", TRUE },
+ { "LJ6Ewald", FALSE },
{ "LJ6Switch", FALSE },
{ "LJ12Switch", FALSE },
{ "COULSwitch", TRUE },
{ "LJ12-Encad shift", FALSE },
{ "COUL-Encad shift", TRUE },
{ "EXPMIN", FALSE },
- { "USER", FALSE }
+ { "USER", FALSE },
};
/* Index in the table that says which function to use */
double ksw, swi, swi1;
/* Temporary parameters */
gmx_bool bSwitch, bShift;
- double ewc = fr->ewaldcoeff;
+ double ewc = fr->ewaldcoeff_q;
+ double ewclj = fr->ewaldcoeff_lj;
bSwitch = ((tp == etabLJ6Switch) || (tp == etabLJ12Switch) ||
(tp == etabCOULSwitch) ||
(tp == etabEwaldSwitch) || (tp == etabEwaldUserSwitch));
+
bShift = ((tp == etabLJ6Shift) || (tp == etabLJ12Shift) ||
(tp == etabShift));
break;
case etabEwaldUser:
case etabEwaldUserSwitch:
- /* Only calculate minus the reciprocal space contribution */
+ /* Only calculate the negative of the reciprocal space contribution */
Vtab = -gmx_erf(ewc*r)/r;
Ftab = -gmx_erf(ewc*r)/r2+exp(-(ewc*ewc*r2))*ewc*M_2_SQRTPI/r;
break;
+ case etabLJ6Ewald:
+ Vtab = -r6*exp(-ewclj*ewclj*r2)*(1 + ewclj*ewclj*r2 + pow4(ewclj)*r2*r2/2);
+ Ftab = 6.0*Vtab/r - r6*exp(-ewclj*ewclj*r2)*pow5(ewclj)*ewclj*r2*r2*r;
+ break;
case etabRF:
case etabRF_ZERO:
Vtab = 1.0/r + fr->k_rf*r2 - fr->c_rf;
tabsel[etiLJ6] = etabLJ6Encad;
tabsel[etiLJ12] = etabLJ12Encad;
break;
+ case evdwPME:
+ tabsel[etiLJ6] = etabLJ6Ewald;
+ tabsel[etiLJ12] = etabLJ12;
+ break;
default:
gmx_fatal(FARGS, "Invalid vdwtype %d in %s line %d", vdwtype,
__FILE__, __LINE__);
#define gmx_sincos_pr gmx_mm_sincos_ps
#define gmx_acos_pr gmx_mm_acos_ps
#define gmx_atan2_pr gmx_mm_atan2_ps
+#define gmx_erfc_pr gmx_mm_erfc_ps
#else /* ifndef GMX_DOUBLE */
#define gmx_sincos_pr gmx_mm_sincos_pd
#define gmx_acos_pr gmx_mm_acos_pd
#define gmx_atan2_pr gmx_mm_atan2_pd
+#define gmx_erfc_pr gmx_mm_erfc_pd
#endif /* ifndef GMX_DOUBLE */
#define gmx_sincos_pr gmx_mm256_sincos_ps
#define gmx_acos_pr gmx_mm256_acos_ps
#define gmx_atan2_pr gmx_mm256_atan2_ps
+#define gmx_erfc_pr gmx_mm256_erfc_ps
#else /* ifndef GMX_DOUBLE */
#define gmx_sincos_pr gmx_mm256_sincos_pd
#define gmx_acos_pr gmx_mm256_acos_pd
#define gmx_atan2_pr gmx_mm256_atan2_pd
+#define gmx_erfc_pr gmx_mm256_erfc_pd
#endif /* ifndef GMX_DOUBLE */
/* This is for the A2 core on BlueGene/Q that supports IBM's QPX
vector built-in functions */
+#include <mass_simd.h>
#define GMX_HAVE_SIMD_MACROS
#ifdef __clang__
#include <qpxmath.h>
-#else
-#include <mass_simd.h>
#endif
/* No need to version the code by the precision, because the QPX AXU
#endif
}
+static gmx_inline gmx_mm_pr gmx_always_inline gmx_erfc_pr(gmx_mm_pr a)
+{
+ /* The BG/Q qpxmath.h vector math library intended for use with
+ bgclang does not have erfc, so we need to use a function from
+ mass_simd.h. If this changes, then the #include <mass_simd.h> can
+ become conditional. */
+#ifndef GMX_DOUBLE
+ return erfcf4(a);
+#else
+ return erfcd4(a);
+#endif
+}
+
+/* TODO: gmx_mm_erfc_p[sd] should be generalized using gmx_*_pr, so that it just works on BlueGene */
+
static gmx_inline int gmx_always_inline
gmx_anytrue_pb(gmx_mm_pb a)
{
"Run", "Step", "PP during PME", "Domain decomp.", "DD comm. load",
"DD comm. bounds", "Vsite constr.", "Send X to PME", "Neighbor search", "Launch GPU ops.",
"Comm. coord.", "Born radii", "Force", "Wait + Comm. F", "PME mesh",
- "PME redist. X/F", "PME spread/gather", "PME 3D-FFT", "PME 3D-FFT Comm.", "PME solve",
+ "PME redist. X/F", "PME spread/gather", "PME 3D-FFT", "PME 3D-FFT Comm.", "PME solve LJ", "PME solve Elec",
"PME wait for PP", "Wait + Recv. PME F", "Wait GPU nonlocal", "Wait GPU local", "NB X/F buffer ops.",
"Vsite spread", "Write traj.", "Update", "Constraints", "Comm. energies",
"Enforced rotation", "Add rot. forces", "Test"
ewcRUN, ewcSTEP, ewcPPDURINGPME, ewcDOMDEC, ewcDDCOMMLOAD,
ewcDDCOMMBOUND, ewcVSITECONSTR, ewcPP_PMESENDX, ewcNS, ewcLAUNCH_GPU_NB,
ewcMOVEX, ewcGB, ewcFORCE, ewcMOVEF, ewcPMEMESH,
- ewcPME_REDISTXF, ewcPME_SPREADGATHER, ewcPME_FFT, ewcPME_FFTCOMM, ewcPME_SOLVE,
+ ewcPME_REDISTXF, ewcPME_SPREADGATHER, ewcPME_FFT, ewcPME_FFTCOMM, ewcLJPME, ewcPME_SOLVE,
ewcPMEWAITCOMM, ewcPP_PMEWAITRECVF, ewcWAIT_GPU_NB_NL, ewcWAIT_GPU_NB_L, ewcNB_XF_BUF_OPS,
ewcVSITESPREAD, ewcTRAJ, ewcUPDATE, ewcCONSTR, ewcMoveE, ewcROT, ewcROTadd,
ewcTEST, ewcNR
/* Remove all charge groups */
gmx_mtop_remove_chargegroups(sys);
+
+ if (EVDW_PME(ir->vdwtype))
+ {
+ gmx_fatal(FARGS, "LJ-PME not implemented together with verlet-scheme!");
+ }
}
if (count_constraints(sys, mi, wi) && (ir->eConstrAlg == econtSHAKE))
{
pr_symtab(debug, 0, "After index", &sys->symtab);
}
+
triple_check(mdparin, ir, sys, wi);
close_symtab(&sys->symtab);
if (debug)
check_chargegroup_radii(sys, ir, state.x, wi);
}
- if (EEL_FULL(ir->coulombtype))
+ if (EEL_FULL(ir->coulombtype) || EVDW_PME(ir->vdwtype))
{
/* Calculate the optimal grid dimensions */
copy_mat(state.box, box);
potentially conflict if not handled correctly. */
if (ir->efep != efepNO)
{
+ if (EVDW_PME(ir->vdwtype))
+ {
+ gmx_fatal(FARGS, "LJ-PME not implemented together with free energy calculations!");
+ }
+
state.fep_state = ir->fepvals->init_fep_state;
for (i = 0; i < efptNR; i++)
{
gmx_repl_ex_t repl_ex = NULL;
int nchkpt = 1;
gmx_localtop_t *top;
- t_mdebin *mdebin = NULL;
+ t_mdebin *mdebin = NULL;
t_state *state = NULL;
rvec *f_global = NULL;
gmx_enerdata_t *enerd;
gmx_ekindata_t *ekind, *ekind_save;
gmx_shellfc_t shellfc;
int count, nconverged = 0;
- real timestep = 0;
- double tcount = 0;
+ real timestep = 0;
+ double tcount = 0;
gmx_bool bConverged = TRUE, bOK, bSumEkinhOld, bExchanged;
gmx_bool bAppend;
gmx_bool bResetCountersHalfMaxH = FALSE;
if (ir->bExpanded)
{
- init_expanded_ensemble(bStateFromCP,ir,&mcrng,&state->dfhist);
+ init_expanded_ensemble(bStateFromCP, ir, &mcrng, &state->dfhist);
}
if (MASTER(cr))
repl_ex_nst, repl_ex_nex, repl_ex_seed);
}
- /* PME tuning is only supported with GPUs or PME nodes and not with rerun.
+ /* PME tuning is only supported with GPUs or PME nodes and not with rerun or LJ-PME.
* With perturbed charges with soft-core we should not change the cut-off.
*/
if ((Flags & MD_TUNEPME) &&
EEL_PME(fr->eeltype) &&
( (fr->cutoff_scheme == ecutsVERLET && fr->nbv->bUseGPU) || !(cr->duty & DUTY_PME)) &&
!(ir->efep != efepNO && mdatoms->nChargePerturbed > 0 && ir->fepvals->bScCoul) &&
- !bRerunMD)
+ !bRerunMD && !EVDW_PME(fr->vdwtype))
{
pme_loadbal_init(&pme_loadbal, ir, state->box, fr->ic, fr->pmedata);
cycles_pmes = 0;
lamnew = ExpandedEnsembleDynamics(fplog, ir, enerd, state, &MassQ, state->fep_state, &state->dfhist, step, mcrng, state->v, mdatoms);
/* history is maintained in state->dfhist, but state_global is what is sent to trajectory and log output */
- copy_df_history(&state_global->dfhist,&state->dfhist);
+ copy_df_history(&state_global->dfhist, &state->dfhist);
}
/* Now we have the energies and forces corresponding to the
step);
/* Update constants in forcerec/inputrec to keep them in sync with fr->ic */
- fr->ewaldcoeff = fr->ic->ewaldcoeff;
- fr->rlist = fr->ic->rlist;
- fr->rlistlong = fr->ic->rlistlong;
- fr->rcoulomb = fr->ic->rcoulomb;
- fr->rvdw = fr->ic->rvdw;
+ fr->ewaldcoeff_q = fr->ic->ewaldcoeff_q;
+ fr->rlist = fr->ic->rlist;
+ fr->rlistlong = fr->ic->rlistlong;
+ fr->rcoulomb = fr->ic->rcoulomb;
+ fr->rvdw = fr->ic->rvdw;
}
cycles_pmes = 0;
}
real spacing; /* (largest) PME grid spacing */
ivec grid; /* the PME grid dimensions */
real grid_efficiency; /* ineffiency factor for non-uniform grids <= 1 */
- real ewaldcoeff; /* the Ewald coefficient */
+ real ewaldcoeff_q; /* Electrostatic Ewald coefficient */
+ real ewaldcoeff_lj; /* LJ Ewald coefficient, only for the call to send_switchgrid */
gmx_pme_t pmedata; /* the data structure used in the PME code */
-
int count; /* number of times this setup has been timed */
double cycles; /* the fastest time for this setup in cycles */
} pme_setup_t;
pme_lb->n = 1;
snew(pme_lb->setup, pme_lb->n);
- pme_lb->rcut_vdw = ic->rvdw;
- pme_lb->rcut_coulomb_start = ir->rcoulomb;
- pme_lb->nstcalclr_start = ir->nstcalclr;
-
- pme_lb->cur = 0;
- pme_lb->setup[0].rcut_coulomb = ic->rcoulomb;
- pme_lb->setup[0].rlist = ic->rlist;
- pme_lb->setup[0].rlistlong = ic->rlistlong;
- pme_lb->setup[0].nstcalclr = ir->nstcalclr;
- pme_lb->setup[0].grid[XX] = ir->nkx;
- pme_lb->setup[0].grid[YY] = ir->nky;
- pme_lb->setup[0].grid[ZZ] = ir->nkz;
- pme_lb->setup[0].ewaldcoeff = ic->ewaldcoeff;
+ pme_lb->rcut_vdw = ic->rvdw;
+ pme_lb->rcut_coulomb_start = ir->rcoulomb;
+ pme_lb->nstcalclr_start = ir->nstcalclr;
+
+ pme_lb->cur = 0;
+ pme_lb->setup[0].rcut_coulomb = ic->rcoulomb;
+ pme_lb->setup[0].rlist = ic->rlist;
+ pme_lb->setup[0].rlistlong = ic->rlistlong;
+ pme_lb->setup[0].nstcalclr = ir->nstcalclr;
+ pme_lb->setup[0].grid[XX] = ir->nkx;
+ pme_lb->setup[0].grid[YY] = ir->nky;
+ pme_lb->setup[0].grid[ZZ] = ir->nkz;
+ pme_lb->setup[0].ewaldcoeff_q = ic->ewaldcoeff_q;
+ pme_lb->setup[0].ewaldcoeff_lj = ic->ewaldcoeff_lj;
pme_lb->setup[0].pmedata = pmedata;
*pme_lb_p = pme_lb;
}
-static gmx_bool pme_loadbal_increase_cutoff(pme_load_balancing_t pme_lb,
- int pme_order,
+static gmx_bool pme_loadbal_increase_cutoff(pme_load_balancing_t pme_lb,
+ int pme_order,
const gmx_domdec_t *dd)
{
pme_setup_t *set;
set->grid_efficiency *= (set->grid[d]*sp)/norm(pme_lb->box_start[d]);
}
/* The Ewald coefficient is inversly proportional to the cut-off */
- set->ewaldcoeff =
- pme_lb->setup[0].ewaldcoeff*pme_lb->setup[0].rcut_coulomb/set->rcut_coulomb;
+ set->ewaldcoeff_q =
+ pme_lb->setup[0].ewaldcoeff_q*pme_lb->setup[0].rcut_coulomb/set->rcut_coulomb;
set->count = 0;
set->cycles = 0;
set = &pme_lb->setup[pme_lb->cur];
- ic->rcoulomb = set->rcut_coulomb;
- ic->rlist = set->rlist;
- ic->rlistlong = set->rlistlong;
- ir->nstcalclr = set->nstcalclr;
- ic->ewaldcoeff = set->ewaldcoeff;
+ ic->rcoulomb = set->rcut_coulomb;
+ ic->rlist = set->rlist;
+ ic->rlistlong = set->rlistlong;
+ ir->nstcalclr = set->nstcalclr;
+ ic->ewaldcoeff_q = set->ewaldcoeff_q;
bUsesSimpleTables = uses_simple_tables(ir->cutoff_scheme, nbv, 0);
if (pme_lb->cutoff_scheme == ecutsVERLET &&
{
gmx_barrier(cr);
}
-#endif /* GMX_THREAD_MPI */
+#endif /* GMX_THREAD_MPI */
}
else
{
else
{
/* Tell our PME-only node to switch grid */
- gmx_pme_send_switchgrid(cr, set->grid, set->ewaldcoeff);
+ gmx_pme_send_switchgrid(cr, set->grid, set->ewaldcoeff_q, set->ewaldcoeff_lj);
}
if (debug)
name,
setup->rcut_coulomb, pme_loadbal_rlist(setup),
setup->grid[XX], setup->grid[YY], setup->grid[ZZ],
- setup->spacing, 1/setup->ewaldcoeff);
+ setup->spacing, 1/setup->ewaldcoeff_q);
}
static void print_pme_loadbal_settings(pme_load_balancing_t pme_lb,
int npme_major, npme_minor;
real tmpr1, tmpr2;
t_nrnb *nrnb;
- gmx_mtop_t *mtop = NULL;
- t_mdatoms *mdatoms = NULL;
- t_forcerec *fr = NULL;
- t_fcdata *fcd = NULL;
- real ewaldcoeff = 0;
- gmx_pme_t *pmedata = NULL;
- gmx_vsite_t *vsite = NULL;
+ gmx_mtop_t *mtop = NULL;
+ t_mdatoms *mdatoms = NULL;
+ t_forcerec *fr = NULL;
+ t_fcdata *fcd = NULL;
+ real ewaldcoeff_q = 0;
+ real ewaldcoeff_lj = 0;
+ gmx_pme_t *pmedata = NULL;
+ gmx_vsite_t *vsite = NULL;
gmx_constr_t constr;
- int i, m, nChargePerturbed = -1, status, nalloc;
+ int i, m, nChargePerturbed = -1, nTypePerturbed = 0, status, nalloc;
char *gro;
gmx_wallcycle_t wcycle;
gmx_bool bReadRNG, bReadEkin;
Flags |= MD_PARTDEC;
}
- if (!EEL_PME(inputrec->coulombtype) || (Flags & MD_PARTDEC))
+ if (!(EEL_PME(inputrec->coulombtype) || EVDW_PME(inputrec->vdwtype)) || (Flags & MD_PARTDEC))
{
if (cr->npmenodes > 0)
{
- if (!EEL_PME(inputrec->coulombtype))
+ if (!EEL_PME(inputrec->coulombtype) && !EVDW_PME(inputrec->vdwtype))
{
gmx_fatal_collective(FARGS, cr, NULL,
- "PME nodes are requested, but the system does not use PME electrostatics");
+ "PME nodes are requested, but the system does not use PME electrostatics or LJ-PME");
}
if (Flags & MD_PARTDEC)
{
}
}
- if (EEL_PME(fr->eeltype))
+ if (EEL_PME(fr->eeltype) || EVDW_PME(fr->vdwtype))
{
- ewaldcoeff = fr->ewaldcoeff;
- pmedata = &fr->pmedata;
+ ewaldcoeff_q = fr->ewaldcoeff_q;
+ ewaldcoeff_lj = fr->ewaldcoeff_lj;
+ pmedata = &fr->pmedata;
}
else
{
/* We don't need the state */
done_state(state);
- ewaldcoeff = calc_ewaldcoeff(inputrec->rcoulomb, inputrec->ewald_rtol);
+ ewaldcoeff_q = calc_ewaldcoeff_q(inputrec->rcoulomb, inputrec->ewald_rtol);
+ ewaldcoeff_lj = calc_ewaldcoeff_lj(inputrec->rvdw, inputrec->ewald_rtol_lj);
snew(pmedata, 1);
}
/* Initiate PME if necessary,
* either on all nodes or on dedicated PME nodes only. */
- if (EEL_PME(inputrec->coulombtype))
+ if (EEL_PME(inputrec->coulombtype) || EVDW_PME(inputrec->vdwtype))
{
if (mdatoms)
{
nChargePerturbed = mdatoms->nChargePerturbed;
+ if (EVDW_PME(inputrec->vdwtype))
+ {
+ nTypePerturbed = mdatoms->nTypePerturbed;
+ }
}
if (cr->npmenodes > 0)
{
- /* The PME only nodes need to know nChargePerturbed */
+ /* The PME only nodes need to know nChargePerturbed(FEP on Q) and nTypePerturbed(FEP on LJ)*/
gmx_bcast_sim(sizeof(nChargePerturbed), &nChargePerturbed, cr);
+ gmx_bcast_sim(sizeof(nTypePerturbed), &nTypePerturbed, cr);
}
if (cr->duty & DUTY_PME)
{
status = gmx_pme_init(pmedata, cr, npme_major, npme_minor, inputrec,
- mtop ? mtop->natoms : 0, nChargePerturbed,
+ mtop ? mtop->natoms : 0, nChargePerturbed, nTypePerturbed,
(Flags & MD_REPRODUCIBLE), nthreads_pme);
if (status != 0)
{
{
/* do PME only */
walltime_accounting = walltime_accounting_init(gmx_omp_nthreads_get(emntPME));
- gmx_pmeonly(*pmedata, cr, nrnb, wcycle, walltime_accounting, ewaldcoeff, inputrec);
+ gmx_pmeonly(*pmedata, cr, nrnb, wcycle, walltime_accounting, ewaldcoeff_q, ewaldcoeff_lj, inputrec);
}
wallcycle_stop(wcycle, ewcRUN);