2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015,2017, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
40 #include "gromacs/math/vec.h"
41 #include "gromacs/simd/simd.h"
42 #include "gromacs/utility/basedefinitions.h"
43 #include "gromacs/utility/smalloc.h"
45 #include "pme-internal.h"
47 #include "pme-spline-work.h"
49 using namespace gmx; // TODO: Remove when this file is moved into gmx namespace
51 #define DO_FSPLINE(order) \
52 for (int ithx = 0; (ithx < order); ithx++) \
54 const int index_x = (i0+ithx)*pny*pnz; \
55 const real tx = thx[ithx]; \
56 const real dx = dthx[ithx]; \
58 for (int ithy = 0; (ithy < order); ithy++) \
60 const int index_xy = index_x+(j0+ithy)*pnz; \
61 const real ty = thy[ithy]; \
62 const real dy = dthy[ithy]; \
63 real fxy1 = 0, fz1 = 0; \
65 for (int ithz = 0; (ithz < order); ithz++) \
67 const real gval = grid[index_xy+(k0+ithz)]; \
68 fxy1 += thz[ithz]*gval; \
69 fz1 += dthz[ithz]*gval; \
78 void gather_f_bsplines(struct gmx_pme_t *pme, real *grid,
79 gmx_bool bClearF, pme_atomcomm_t *atc,
83 /* sum forces for local particles */
85 #ifdef PME_SIMD4_SPREAD_GATHER
86 // cppcheck-suppress unreadVariable cppcheck seems not to analyze code from pme-simd4.h
87 struct pme_spline_work *work = pme->spline_work;
88 #ifndef PME_SIMD4_UNALIGNED
89 GMX_ALIGNED(real, GMX_SIMD4_WIDTH) thz_aligned[GMX_SIMD4_WIDTH*2];
90 GMX_ALIGNED(real, GMX_SIMD4_WIDTH) dthz_aligned[GMX_SIMD4_WIDTH*2];
94 const int order = pme->pme_order;
95 const int nx = pme->nkx;
96 const int ny = pme->nky;
97 const int nz = pme->nkz;
98 const int pny = pme->pmegrid_ny;
99 const int pnz = pme->pmegrid_nz;
101 const real rxx = pme->recipbox[XX][XX];
102 const real ryx = pme->recipbox[YY][XX];
103 const real ryy = pme->recipbox[YY][YY];
104 const real rzx = pme->recipbox[ZZ][XX];
105 const real rzy = pme->recipbox[ZZ][YY];
106 const real rzz = pme->recipbox[ZZ][ZZ];
108 for (int nn = 0; nn < spline->n; nn++)
110 const int n = spline->ind[nn];
111 const real coefficient = scale*atc->coefficient[n];
119 if (coefficient != 0)
124 const int* idxptr = atc->idx[n];
125 const int norder = nn*order;
127 const int i0 = idxptr[XX];
128 const int j0 = idxptr[YY];
129 const int k0 = idxptr[ZZ];
131 /* Pointer arithmetic alert, next six statements */
132 const real* thx = spline->theta[XX] + norder;
133 const real* thy = spline->theta[YY] + norder;
134 const real* thz = spline->theta[ZZ] + norder;
135 const real* dthx = spline->dtheta[XX] + norder;
136 const real* dthy = spline->dtheta[YY] + norder;
137 const real* dthz = spline->dtheta[ZZ] + norder;
142 #ifdef PME_SIMD4_SPREAD_GATHER
143 #ifdef PME_SIMD4_UNALIGNED
144 #define PME_GATHER_F_SIMD4_ORDER4
146 #define PME_GATHER_F_SIMD4_ALIGNED
149 #include "pme-simd4.h"
155 #ifdef PME_SIMD4_SPREAD_GATHER
156 #define PME_GATHER_F_SIMD4_ALIGNED
158 #include "pme-simd4.h"
168 atc->f[n][XX] += -coefficient*( fx*nx*rxx );
169 atc->f[n][YY] += -coefficient*( fx*nx*ryx + fy*ny*ryy );
170 atc->f[n][ZZ] += -coefficient*( fx*nx*rzx + fy*ny*rzy + fz*nz*rzz );
173 /* Since the energy and not forces are interpolated
174 * the net force might not be exactly zero.
175 * This can be solved by also interpolating F, but
176 * that comes at a cost.
177 * A better hack is to remove the net force every
178 * step, but that must be done at a higher level
179 * since this routine doesn't see all atoms if running
180 * in parallel. Don't know how important it is? EL 990726
185 real gather_energy_bsplines(struct gmx_pme_t *pme, real *grid,
188 splinedata_t *spline;
189 int n, ithx, ithy, ithz, i0, j0, k0;
190 int index_x, index_xy;
192 real energy, pot, tx, ty, coefficient, gval;
193 real *thx, *thy, *thz;
197 spline = &atc->spline[0];
199 order = pme->pme_order;
202 for (n = 0; (n < atc->n); n++)
204 coefficient = atc->coefficient[n];
206 if (coefficient != 0)
208 idxptr = atc->idx[n];
215 /* Pointer arithmetic alert, next three statements */
216 thx = spline->theta[XX] + norder;
217 thy = spline->theta[YY] + norder;
218 thz = spline->theta[ZZ] + norder;
221 for (ithx = 0; (ithx < order); ithx++)
223 index_x = (i0+ithx)*pme->pmegrid_ny*pme->pmegrid_nz;
226 for (ithy = 0; (ithy < order); ithy++)
228 index_xy = index_x+(j0+ithy)*pme->pmegrid_nz;
231 for (ithz = 0; (ithz < order); ithz++)
233 gval = grid[index_xy+(k0+ithz)];
234 pot += tx*ty*thz[ithz]*gval;
240 energy += pot*coefficient;