* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
* Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
- * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020,2021, 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.
#include <cstdlib>
#include <algorithm>
+#include <optional>
#include <vector>
#include "gromacs/domdec/domdec.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/md_enums.h"
-#include "gromacs/mdtypes/mdatom.h"
+#include "gromacs/mdtypes/observablesreducer.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/pbcutil/pbc_simd.h"
#include "gromacs/simd/simd.h"
#include "gromacs/utility/listoflists.h"
#include "gromacs/utility/pleasecite.h"
-using namespace gmx; // TODO: Remove when this file is moved into gmx namespace
-
namespace gmx
{
std::vector<int> triangle;
//! The bits tell if the matrix element should be used.
std::vector<int> tri_bits;
- //! Constraint index for updating atom data.
- std::vector<int> ind;
- //! Constraint index for updating atom data.
- std::vector<int> ind_r;
+ //! Constraint indices for updating atom data.
+ std::vector<int> updateConstraintIndices1;
+ //! Constraint indices for updating atom data, second group.
+ std::vector<int> updateConstraintIndices2;
+ //! Temporay constraint indices for setting up updating of atom data.
+ std::vector<int> updateConstraintIndicesRest;
//! Temporary variable for virial calculation.
tensor vir_r_m_dr = { { 0 } };
//! Temporary variable for lambda derivative.
bool bTaskDep = false;
//! Are there triangle constraints that cross task borders?
bool bTaskDepTri = false;
+ //! Whether any task has constraints in the second update list.
+ bool haveSecondUpdateTask = false;
//! Arrays for temporary storage in the LINCS algorithm.
/*! @{ */
PaddedVector<gmx::RVec> tmpv;
/*! @} */
//! The Lagrange multipliers times -1.
std::vector<real, AlignedAllocator<real>> mlambda;
- //! Storage for the constraint RMS relative deviation output.
- std::array<real, 2> rmsdData = { { 0 } };
+ /*! \brief Callback used after constraining to require reduction
+ * of values later used to compute the constraint RMS relative
+ * deviation, so the latter can be output. */
+ std::optional<ObservablesReducerBuilder::CallbackToRequireReduction> callbackToRequireReduction;
+ /*! \brief View used for reducing the components of the global
+ * relative RMS constraint deviation.
+ *
+ * Can be written any time, but that is only useful when followed
+ * by a call of the callbackToRequireReduction. Useful to read
+ * only from the callback that the ObservablesReducer will later
+ * make after reduction. */
+ ArrayRef<double> rmsdReductionBuffer;
+ /*! \brief The value of the constraint RMS deviation after it has
+ * been computed.
+ *
+ * When DD is active, filled by the ObservablesReducer, otherwise
+ * filled directly here. */
+ std::optional<double> constraintRmsDeviation;
};
/*! \brief Define simd_width for memory allocation used for SIMD code */
static const int simd_width = 1;
#endif
-ArrayRef<real> lincs_rmsdData(Lincs* lincsd)
-{
- return lincsd->rmsdData;
-}
-
real lincs_rmsd(const Lincs* lincsd)
{
- if (lincsd->rmsdData[0] > 0)
+ if (lincsd->constraintRmsDeviation.has_value())
{
- return std::sqrt(lincsd->rmsdData[1] / lincsd->rmsdData[0]);
+ return real(lincsd->constraintRmsDeviation.value());
}
else
{
real preFactor,
gmx::ArrayRef<const real> fac,
gmx::ArrayRef<const gmx::RVec> r,
- const real* invmass,
+ gmx::ArrayRef<const real> invmass,
rvec* x)
{
- if (invmass != nullptr)
+ if (!invmass.empty())
{
for (int b = 0; b < ncons; b++)
{
real preFactor,
gmx::ArrayRef<const real> fac,
gmx::ArrayRef<const gmx::RVec> r,
- const real* invmass,
+ gmx::ArrayRef<const real> invmass,
rvec* x)
{
- if (invmass != nullptr)
+ if (!invmass.empty())
{
for (int b : ind)
{
real preFactor,
gmx::ArrayRef<const real> fac,
gmx::ArrayRef<const gmx::RVec> r,
- const real* invmass,
+ gmx::ArrayRef<const real> invmass,
rvec* x)
{
if (li->ntask == 1)
* constraints that only access our local atom range.
* This can be done without a barrier.
*/
- lincs_update_atoms_ind(li->task[th].ind, li->atoms, preFactor, fac, r, invmass, x);
+ lincs_update_atoms_ind(
+ li->task[th].updateConstraintIndices1, li->atoms, preFactor, fac, r, invmass, x);
+
+ if (li->haveSecondUpdateTask)
+ {
+ /* Second round of update, we need a barrier for cross-task access of x */
+#pragma omp barrier
+ lincs_update_atoms_ind(
+ li->task[th].updateConstraintIndices2, li->atoms, preFactor, fac, r, invmass, x);
+ }
- if (!li->task[li->ntask].ind.empty())
+ if (!li->task[li->ntask].updateConstraintIndices1.empty())
{
/* Update the constraints that operate on atoms
* in multiple thread atom blocks on the master thread.
#pragma omp barrier
#pragma omp master
{
- lincs_update_atoms_ind(li->task[li->ntask].ind, li->atoms, preFactor, fac, r, invmass, x);
+ lincs_update_atoms_ind(
+ li->task[li->ntask].updateConstraintIndices1, li->atoms, preFactor, fac, r, invmass, x);
}
}
}
static void gmx_simdcall calc_dr_x_f_simd(int b0,
int b1,
gmx::ArrayRef<const AtomPair> atoms,
- const rvec* gmx_restrict x,
- const rvec* gmx_restrict f,
- const real* gmx_restrict blc,
- const real* pbc_simd,
- rvec* gmx_restrict r,
- real* gmx_restrict rhs,
- real* gmx_restrict sol)
+ const rvec* gmx_restrict x,
+ const rvec* gmx_restrict f,
+ const real* gmx_restrict blc,
+ const real* pbc_simd,
+ rvec* gmx_restrict r,
+ real* gmx_restrict rhs,
+ real* gmx_restrict sol)
{
assert(b0 % GMX_SIMD_REAL_WIDTH == 0);
#endif // GMX_SIMD_HAVE_REAL
/*! \brief LINCS projection, works on derivatives of the coordinates. */
-static void do_lincsp(const rvec* x,
- rvec* f,
- rvec* fp,
- t_pbc* pbc,
- Lincs* lincsd,
- int th,
- real* invmass,
- ConstraintVariable econq,
- bool bCalcDHDL,
- bool bCalcVir,
- tensor rmdf)
+static void do_lincsp(ArrayRefWithPadding<const RVec> xPadded,
+ ArrayRefWithPadding<RVec> fPadded,
+ ArrayRef<RVec> fp,
+ t_pbc* pbc,
+ Lincs* lincsd,
+ int th,
+ ArrayRef<const real> invmass,
+ ConstraintVariable econq,
+ bool bCalcDHDL,
+ bool bCalcVir,
+ tensor rmdf)
{
const int b0 = lincsd->task[th].b0;
const int b1 = lincsd->task[th].b1;
gmx::ArrayRef<real> rhs2 = lincsd->tmp2;
gmx::ArrayRef<real> sol = lincsd->tmp3;
+ const rvec* x = as_rvec_array(xPadded.paddedArrayRef().data());
+ rvec* f = as_rvec_array(fPadded.paddedArrayRef().data());
+
#if GMX_SIMD_HAVE_REAL
/* This SIMD code does the same as the plain-C code after the #else.
* The only difference is that we always call pbc code, as with SIMD
/* Compute normalized x i-j vectors, store in r.
* Compute the inner product of r and xp i-j and store in rhs1.
*/
- calc_dr_x_f_simd(b0, b1, atoms, x, f, blc.data(), pbc_simd, as_rvec_array(r.data()),
- rhs1.data(), sol.data());
+ calc_dr_x_f_simd(
+ b0, b1, atoms, x, f, blc.data(), pbc_simd, as_rvec_array(r.data()), rhs1.data(), sol.data());
#else // GMX_SIMD_HAVE_REAL
/* When constraining forces, we should not use mass weighting,
* so we pass invmass=NULL, which results in the use of 1 for all atoms.
*/
- lincs_update_atoms(lincsd, th, 1.0, sol, r,
- (econq != ConstraintVariable::Force) ? invmass : nullptr, fp);
+ lincs_update_atoms(lincsd,
+ th,
+ 1.0,
+ sol,
+ r,
+ (econq != ConstraintVariable::Force) ? invmass : gmx::ArrayRef<real>(),
+ as_rvec_array(fp.data()));
if (bCalcDHDL)
{
static void gmx_simdcall calc_dr_x_xp_simd(int b0,
int b1,
gmx::ArrayRef<const AtomPair> atoms,
- const rvec* gmx_restrict x,
- const rvec* gmx_restrict xp,
- const real* gmx_restrict bllen,
- const real* gmx_restrict blc,
- const real* pbc_simd,
- rvec* gmx_restrict r,
- real* gmx_restrict rhs,
- real* gmx_restrict sol)
+ const rvec* gmx_restrict x,
+ const rvec* gmx_restrict xp,
+ const real* gmx_restrict bllen,
+ const real* gmx_restrict blc,
+ const real* pbc_simd,
+ rvec* gmx_restrict r,
+ real* gmx_restrict rhs,
+ real* gmx_restrict sol)
{
assert(b0 % GMX_SIMD_REAL_WIDTH == 0);
alignas(GMX_SIMD_ALIGNMENT) std::int32_t offset2[GMX_SIMD_REAL_WIDTH];
gmx_unused static void calc_dist_iter(int b0,
int b1,
gmx::ArrayRef<const AtomPair> atoms,
- const rvec* gmx_restrict xp,
- const real* gmx_restrict bllen,
- const real* gmx_restrict blc,
- const t_pbc* pbc,
- real wfac,
- real* gmx_restrict rhs,
- real* gmx_restrict sol,
- bool* bWarn)
+ const rvec* gmx_restrict xp,
+ const real* gmx_restrict bllen,
+ const real* gmx_restrict blc,
+ const t_pbc* pbc,
+ real wfac,
+ real* gmx_restrict rhs,
+ real* gmx_restrict sol,
+ bool* bWarn)
{
for (int b = b0; b < b1; b++)
{
static void gmx_simdcall calc_dist_iter_simd(int b0,
int b1,
gmx::ArrayRef<const AtomPair> atoms,
- const rvec* gmx_restrict x,
- const real* gmx_restrict bllen,
- const real* gmx_restrict blc,
- const real* pbc_simd,
- real wfac,
- real* gmx_restrict rhs,
- real* gmx_restrict sol,
- bool* bWarn)
+ const rvec* gmx_restrict x,
+ const real* gmx_restrict bllen,
+ const real* gmx_restrict blc,
+ const real* pbc_simd,
+ real wfac,
+ real* gmx_restrict rhs,
+ real* gmx_restrict sol,
+ bool* bWarn)
{
SimdReal min_S(GMX_REAL_MIN);
SimdReal two_S(2.0);
#endif // GMX_SIMD_HAVE_REAL
//! Implements LINCS constraining.
-static void do_lincs(const rvec* x,
- rvec* xp,
- const matrix box,
- t_pbc* pbc,
- Lincs* lincsd,
- int th,
- const real* invmass,
- const t_commrec* cr,
- bool bCalcDHDL,
- real wangle,
- bool* bWarn,
- real invdt,
- rvec* gmx_restrict v,
- bool bCalcVir,
- tensor vir_r_m_dr)
+static void do_lincs(ArrayRefWithPadding<const RVec> xPadded,
+ ArrayRefWithPadding<RVec> xpPadded,
+ const matrix box,
+ t_pbc* pbc,
+ Lincs* lincsd,
+ int th,
+ ArrayRef<const real> invmass,
+ const t_commrec* cr,
+ bool bCalcDHDL,
+ real wangle,
+ bool* bWarn,
+ real invdt,
+ ArrayRef<RVec> vRef,
+ bool bCalcVir,
+ tensor vir_r_m_dr)
{
+ const rvec* x = as_rvec_array(xPadded.paddedArrayRef().data());
+ rvec* xp = as_rvec_array(xpPadded.paddedArrayRef().data());
+ rvec* gmx_restrict v = as_rvec_array(vRef.data());
+
const int b0 = lincsd->task[th].b0;
const int b1 = lincsd->task[th].b1;
/* Compute normalized x i-j vectors, store in r.
* Compute the inner product of r and xp i-j and store in rhs1.
*/
- calc_dr_x_xp_simd(b0, b1, atoms, x, xp, bllen.data(), blc.data(), pbc_simd,
- as_rvec_array(r.data()), rhs1.data(), sol.data());
+ calc_dr_x_xp_simd(
+ b0, b1, atoms, x, xp, bllen.data(), blc.data(), pbc_simd, as_rvec_array(r.data()), rhs1.data(), sol.data());
#else // GMX_SIMD_HAVE_REAL
real wfac;
- wfac = std::cos(DEG2RAD * wangle);
+ wfac = std::cos(gmx::c_deg2Rad * wangle);
wfac = wfac * wfac;
for (int iter = 0; iter < lincsd->nIter; iter++)
{
- if ((lincsd->bCommIter && DOMAINDECOMP(cr) && cr->dd->constraints))
+ if ((lincsd->bCommIter && haveDDAtomOrdering(*cr) && cr->dd->constraints))
{
#pragma omp barrier
#pragma omp master
{
/* Communicate the corrected non-local coordinates */
- if (DOMAINDECOMP(cr))
+ if (haveDDAtomOrdering(*cr))
{
- dd_move_x_constraints(cr->dd, box, xp, nullptr, FALSE);
+ dd_move_x_constraints(cr->dd, box, xpPadded.unpaddedArrayRef(), ArrayRef<RVec>(), FALSE);
}
}
#pragma omp barrier
}
#if GMX_SIMD_HAVE_REAL
- calc_dist_iter_simd(b0, b1, atoms, xp, bllen.data(), blc.data(), pbc_simd, wfac,
- rhs1.data(), sol.data(), bWarn);
+ calc_dist_iter_simd(
+ b0, b1, atoms, xp, bllen.data(), blc.data(), pbc_simd, wfac, rhs1.data(), sol.data(), bWarn);
#else
- calc_dist_iter(b0, b1, atoms, xp, bllen.data(), blc.data(), pbc, wfac, rhs1.data(),
- sol.data(), bWarn);
+ calc_dist_iter(b0, b1, atoms, xp, bllen.data(), blc.data(), pbc, wfac, rhs1.data(), sol.data(), bWarn);
/* 20*ncons flops */
#endif // GMX_SIMD_HAVE_REAL
}
/*! \brief Sets the elements in the LINCS matrix for task task. */
-static void set_lincs_matrix_task(Lincs* li, Task* li_task, const real* invmass, int* ncc_triangle, int* nCrossTaskTriangles)
+static void set_lincs_matrix_task(Lincs* li,
+ Task* li_task,
+ ArrayRef<const real> invmass,
+ int* ncc_triangle,
+ int* nCrossTaskTriangles)
{
/* Construct the coupling coefficient matrix blmf */
li_task->ntriangle = 0;
}
/*! \brief Sets the elements in the LINCS matrix. */
-static void set_lincs_matrix(Lincs* li, real* invmass, real lambda)
+static void set_lincs_matrix(Lincs* li, ArrayRef<const real> invmass, real lambda)
{
const real invsqrt2 = 0.7071067811865475244;
if (debug)
{
fprintf(debug, "The %d constraints participate in %d triangles\n", li->nc, li->ntriangle);
- fprintf(debug, "There are %d constraint couplings, of which %d in triangles\n", li->ncc,
- li->ncc_triangle);
+ fprintf(debug, "There are %d constraint couplings, of which %d in triangles\n", li->ncc, li->ncc_triangle);
if (li->ntriangle > 0 && li->ntask > 1)
{
fprintf(debug,
ArrayRef<const ListOfLists<int>> atomToConstraintsPerMolType,
bool bPLINCS,
int nIter,
- int nProjOrder)
+ int nProjOrder,
+ ObservablesReducerBuilder* observablesReducerBuilder)
{
// TODO this should become a unique_ptr
Lincs* li;
* The current constraint to task assignment code can create independent
* tasks only when not more than two constraints are connected sequentially.
*/
- li->ntask = gmx_omp_nthreads_get(emntLINCS);
+ li->ntask = gmx_omp_nthreads_get(ModuleMultiThread::Lincs);
li->bTaskDep = (li->ntask > 1 && bMoreThanTwoSeq);
if (debug)
{
- fprintf(debug, "LINCS: using %d threads, tasks are %sdependent\n", li->ntask,
- li->bTaskDep ? "" : "in");
+ fprintf(debug, "LINCS: using %d threads, tasks are %sdependent\n", li->ntask, li->bTaskDep ? "" : "in");
}
if (li->ntask == 1)
{
"%d constraints are involved in constraint triangles,\n"
"will apply an additional matrix expansion of order %d for couplings\n"
"between constraints inside triangles\n",
- li->ncg_triangle, li->nOrder);
+ li->ncg_triangle,
+ li->nOrder);
}
}
+ if (observablesReducerBuilder)
+ {
+ ObservablesReducerBuilder::CallbackFromBuilder callbackFromBuilder =
+ [li](ObservablesReducerBuilder::CallbackToRequireReduction c, gmx::ArrayRef<double> v) {
+ li->callbackToRequireReduction = std::move(c);
+ li->rmsdReductionBuffer = v;
+ };
+
+ // Make the callback that runs afer reduction.
+ ObservablesReducerBuilder::CallbackAfterReduction callbackAfterReduction = [li](gmx::Step /*step*/) {
+ if (li->rmsdReductionBuffer[0] > 0)
+ {
+ li->constraintRmsDeviation =
+ std::sqrt(li->rmsdReductionBuffer[1] / li->rmsdReductionBuffer[0]);
+ }
+ };
+
+ const int reductionValuesRequired = 2;
+ observablesReducerBuilder->addSubscriber(reductionValuesRequired,
+ std::move(callbackFromBuilder),
+ std::move(callbackAfterReduction));
+ }
+
return li;
}
bitmask_init_low_bits(&mask, th);
- li_task->ind.clear();
- li_task->ind_r.clear();
+ li_task->updateConstraintIndices1.clear();
+ li_task->updateConstraintIndices2.clear();
+ li_task->updateConstraintIndicesRest.clear();
for (b = li_task->b0; b < li_task->b1; b++)
{
/* We let the constraint with the lowest thread index
&& bitmask_is_disjoint(atf[li->atoms[b].index2], mask))
{
/* Add the constraint to the local atom update index */
- li_task->ind.push_back(b);
+ li_task->updateConstraintIndices1.push_back(b);
}
else
{
- /* Add the constraint to the rest block */
- li_task->ind_r.push_back(b);
+ /* Store the constraint to the rest block */
+ li_task->updateConstraintIndicesRest.push_back(b);
}
}
}
GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
}
- /* We need to copy all constraints which have not be assigned
- * to a thread to a separate list which will be handled by one thread.
- */
- Task* li_m = &li->task[li->ntask];
-
- li_m->ind.clear();
- for (int th = 0; th < li->ntask; th++)
+ if (li->bTaskDep)
{
- const Task& li_task = li->task[th];
+ /* Assign the rest constraint to a second thread task or a master test task */
- for (int ind_r : li_task.ind_r)
+ /* Clear the atom flags */
+ for (gmx_bitmask_t& mask : atf)
{
- li_m->ind.push_back(ind_r);
+ bitmask_clear(&mask);
}
- if (debug)
+ for (int th = 0; th < li->ntask; th++)
{
- fprintf(debug, "LINCS thread %d: %zu constraints\n", th, li_task.ind.size());
+ const Task* li_task = &li->task[th];
+
+ /* For each atom set a flag for constraints from each */
+ for (int b : li_task->updateConstraintIndicesRest)
+ {
+ bitmask_set_bit(&atf[li->atoms[b].index1], th);
+ bitmask_set_bit(&atf[li->atoms[b].index2], th);
+ }
}
- }
- if (debug)
- {
- fprintf(debug, "LINCS thread r: %zu constraints\n", li_m->ind.size());
+#pragma omp parallel for num_threads(li->ntask) schedule(static)
+ for (int th = 0; th < li->ntask; th++)
+ {
+ try
+ {
+ Task& li_task = li->task[th];
+
+ gmx_bitmask_t mask;
+ bitmask_init_low_bits(&mask, th);
+
+ for (int& b : li_task.updateConstraintIndicesRest)
+ {
+ /* We let the constraint with the highest thread index
+ * operate on atoms with constraints from multiple threads.
+ */
+ if (bitmask_is_disjoint(atf[li->atoms[b].index1], mask)
+ && bitmask_is_disjoint(atf[li->atoms[b].index2], mask))
+ {
+ li_task.updateConstraintIndices2.push_back(b);
+ // mark the entry in updateConstraintIndicesRest as invalid, so we do not assign it again
+ b = -1;
+ }
+ }
+ }
+ GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
+ }
+
+ /* We need to copy all constraints which have not been assigned
+ * to a thread to a separate list which will be handled by one thread.
+ */
+ Task* li_m = &li->task[li->ntask];
+
+ li->haveSecondUpdateTask = false;
+ li_m->updateConstraintIndices1.clear();
+ for (int th = 0; th < li->ntask; th++)
+ {
+ const Task& li_task = li->task[th];
+
+ for (int constraint : li_task.updateConstraintIndicesRest)
+ {
+ if (constraint >= 0)
+ {
+ li_m->updateConstraintIndices1.push_back(constraint);
+ }
+ else
+ {
+ li->haveSecondUpdateTask = true;
+ }
+ }
+
+ if (debug)
+ {
+ fprintf(debug,
+ "LINCS thread %d: %zu constraints, %zu constraints\n",
+ th,
+ li_task.updateConstraintIndices1.size(),
+ li_task.updateConstraintIndices2.size());
+ }
+ }
+
+ if (debug)
+ {
+ fprintf(debug, "LINCS thread r: %zu constraints\n", li_m->updateConstraintIndices1.size());
+ }
}
}
/*! \brief Check if constraint with topology index constraint_index is connected
* to other constraints, and if so add those connected constraints to our task. */
-static void check_assign_connected(Lincs* li,
- const t_iatom* iatom,
- const t_idef& idef,
- bool bDynamics,
- int a1,
- int a2,
- const ListOfLists<int>& at2con)
+static void check_assign_connected(Lincs* li,
+ gmx::ArrayRef<const int> iatom,
+ const InteractionDefinitions& idef,
+ bool bDynamics,
+ int a1,
+ int a2,
+ const ListOfLists<int>& at2con)
{
/* Currently this function only supports constraint groups
* in which all constraints share at least one atom
/*! \brief Check if constraint with topology index constraint_index is involved
* in a constraint triangle, and if so add the other two constraints
* in the triangle to our task. */
-static void check_assign_triangle(Lincs* li,
- const t_iatom* iatom,
- const t_idef& idef,
- bool bDynamics,
- int constraint_index,
- int a1,
- int a2,
- const ListOfLists<int>& at2con)
+static void check_assign_triangle(Lincs* li,
+ gmx::ArrayRef<const int> iatom,
+ const InteractionDefinitions& idef,
+ bool bDynamics,
+ int constraint_index,
+ int a1,
+ int a2,
+ const ListOfLists<int>& at2con)
{
int nca, cc[32], ca[32];
int c_triangle[2] = { -1, -1 };
}
}
-void set_lincs(const t_idef& idef, const t_mdatoms& md, bool bDynamics, const t_commrec* cr, Lincs* li)
+void set_lincs(const InteractionDefinitions& idef,
+ const int numAtoms,
+ ArrayRef<const real> invmass,
+ const real lambda,
+ bool bDynamics,
+ const t_commrec* cr,
+ Lincs* li)
{
- int natoms;
- t_iatom* iatom;
-
li->nc_real = 0;
li->nc = 0;
li->ncc = 0;
{
li->task[i].b0 = 0;
li->task[i].b1 = 0;
- li->task[i].ind.clear();
+ li->task[i].updateConstraintIndices1.clear();
}
if (li->ntask > 1)
{
- li->task[li->ntask].ind.clear();
+ li->task[li->ntask].updateConstraintIndices1.clear();
}
/* This is the local topology, so there are only F_CONSTR constraints */
- if (idef.il[F_CONSTR].nr == 0)
+ if (idef.il[F_CONSTR].empty())
{
/* There are no constraints,
* we do not need to fill any data structures.
fprintf(debug, "Building the LINCS connectivity\n");
}
- if (DOMAINDECOMP(cr))
+ int natoms;
+ if (haveDDAtomOrdering(*cr))
{
if (cr->dd->constraints)
{
int start;
- dd_get_constraint_range(cr->dd, &start, &natoms);
+ dd_get_constraint_range(*cr->dd, &start, &natoms);
}
else
{
}
else
{
- natoms = md.homenr;
+ natoms = numAtoms;
}
const ListOfLists<int> at2con =
make_at2con(natoms, idef.il, idef.iparams, flexibleConstraintTreatment(bDynamics));
- const int ncon_tot = idef.il[F_CONSTR].nr / 3;
+ const int ncon_tot = idef.il[F_CONSTR].size() / 3;
/* Ensure we have enough padding for aligned loads for each thread */
const int numEntries = ncon_tot + li->ntask * simd_width;
li->blnr.resize(numEntries + 1);
li->bllen.resize(numEntries);
li->tmpv.resizeWithPadding(numEntries);
- if (DOMAINDECOMP(cr))
+ if (haveDDAtomOrdering(*cr))
{
li->nlocat.resize(numEntries);
}
li->tmp4.resize(numEntries);
li->mlambda.resize(numEntries);
- iatom = idef.il[F_CONSTR].iatoms;
+ gmx::ArrayRef<const int> iatom = idef.il[F_CONSTR].iatoms;
li->blnr[0] = li->ncc;
*/
li_task->b0 = li->nc;
+ gmx::ArrayRef<const t_iparams> iparams = idef.iparams;
+
while (con < ncon_tot && li->nc - li_task->b0 < ncon_target)
{
if (li->con_index[con] == -1)
type = iatom[3 * con];
a1 = iatom[3 * con + 1];
a2 = iatom[3 * con + 2];
- lenA = idef.iparams[type].constr.dA;
- lenB = idef.iparams[type].constr.dB;
+ lenA = iparams[type].constr.dA;
+ lenB = iparams[type].constr.dB;
/* Skip the flexible constraints when not doing dynamics */
if (bDynamics || lenA != 0 || lenB != 0)
{
/* Without DD we order the blbnb matrix to optimize memory access.
* With DD the overhead of sorting is more than the gain during access.
*/
- bSortMatrix = !DOMAINDECOMP(cr);
+ bSortMatrix = !haveDDAtomOrdering(*cr);
li->blbnb.resize(li->ncc);
if (debug)
{
- fprintf(debug, "Number of constraints is %d, padded %d, couplings %d\n", li->nc_real,
- li->nc, li->ncc);
+ fprintf(debug, "Number of constraints is %d, padded %d, couplings %d\n", li->nc_real, li->nc, li->ncc);
}
if (li->ntask > 1)
{
- lincs_thread_setup(li, md.nr);
+ lincs_thread_setup(li, numAtoms);
}
- set_lincs_matrix(li, md.invmass, md.lambda);
+ set_lincs_matrix(li, invmass, lambda);
}
//! Issues a warning when LINCS constraints cannot be satisfied.
static void lincs_warning(gmx_domdec_t* dd,
- const rvec* x,
- rvec* xprime,
+ ArrayRef<const RVec> x,
+ ArrayRef<const RVec> xprime,
t_pbc* pbc,
int ncons,
gmx::ArrayRef<const AtomPair> atoms,
int maxwarn,
int* warncount)
{
- real wfac = std::cos(DEG2RAD * wangle);
+ real wfac = std::cos(gmx::c_deg2Rad * wangle);
fprintf(stderr,
"bonds that rotated more than %g degrees:\n"
real cosine = ::iprod(v0, v1) / (d0 * d1);
if (cosine < wfac)
{
- fprintf(stderr, " %6d %6d %5.1f %8.4f %8.4f %8.4f\n", ddglatnr(dd, i),
- ddglatnr(dd, j), RAD2DEG * std::acos(cosine), d0, d1, bllen[b]);
+ fprintf(stderr,
+ " %6d %6d %5.1f %8.4f %8.4f %8.4f\n",
+ ddglatnr(dd, i),
+ ddglatnr(dd, j),
+ gmx::c_rad2Deg * std::acos(cosine),
+ d0,
+ d1,
+ bllen[b]);
if (!std::isfinite(d1))
{
gmx_fatal(FARGS, "Bond length not finite.");
}
if (*warncount > maxwarn)
{
- too_many_constraint_warnings(econtLINCS, *warncount);
+ too_many_constraint_warnings(ConstraintAlgorithm::Lincs, *warncount);
}
}
};
//! Determine how well the constraints have been satisfied.
-static LincsDeviations makeLincsDeviations(const Lincs& lincsd, const rvec* x, const t_pbc* pbc)
+static LincsDeviations makeLincsDeviations(const Lincs& lincsd, ArrayRef<const RVec> x, const t_pbc* pbc)
{
LincsDeviations result;
const ArrayRef<const AtomPair> atoms = lincsd.atoms;
return result;
}
-bool constrain_lincs(bool computeRmsd,
- const t_inputrec& ir,
- int64_t step,
- Lincs* lincsd,
- const t_mdatoms& md,
- const t_commrec* cr,
- const gmx_multisim_t* ms,
- const rvec* x,
- rvec* xprime,
- rvec* min_proj,
- const matrix box,
- t_pbc* pbc,
- real lambda,
- real* dvdlambda,
- real invdt,
- rvec* v,
- bool bCalcVir,
- tensor vir_r_m_dr,
- ConstraintVariable econq,
- t_nrnb* nrnb,
- int maxwarn,
- int* warncount)
+bool constrain_lincs(bool computeRmsd,
+ const t_inputrec& ir,
+ int64_t step,
+ Lincs* lincsd,
+ ArrayRef<const real> invmass,
+ const t_commrec* cr,
+ const gmx_multisim_t* ms,
+ ArrayRefWithPadding<const RVec> xPadded,
+ ArrayRefWithPadding<RVec> xprimePadded,
+ ArrayRef<RVec> min_proj,
+ const matrix box,
+ t_pbc* pbc,
+ const bool hasMassPerturbed,
+ real lambda,
+ real* dvdlambda,
+ real invdt,
+ ArrayRef<RVec> v,
+ bool bCalcVir,
+ tensor vir_r_m_dr,
+ ConstraintVariable econq,
+ t_nrnb* nrnb,
+ int maxwarn,
+ int* warncount)
{
bool bOK = TRUE;
* We can also easily check if any constraint length is changed,
* if not dH/dlambda=0 and we can also set the boolean to FALSE.
*/
- bool bCalcDHDL = (ir.efep != efepNO && dvdlambda != nullptr);
+ bool bCalcDHDL = (ir.efep != FreeEnergyPerturbationType::No && dvdlambda != nullptr);
if (lincsd->nc == 0 && cr->dd == nullptr)
{
- if (computeRmsd)
- {
- lincsd->rmsdData = { { 0 } };
- }
-
return bOK;
}
+ ArrayRef<const RVec> x = xPadded.unpaddedArrayRef();
+ ArrayRef<RVec> xprime = xprimePadded.unpaddedArrayRef();
+
if (econq == ConstraintVariable::Positions)
{
/* We can't use bCalcDHDL here, since NULL can be passed for dvdlambda
* also with efep!=fepNO.
*/
- if (ir.efep != efepNO)
+ if (ir.efep != FreeEnergyPerturbationType::No)
{
- if (md.nMassPerturbed && lincsd->matlam != md.lambda)
+ if (hasMassPerturbed && lincsd->matlam != lambda)
{
- set_lincs_matrix(lincsd, md.invmass, md.lambda);
+ set_lincs_matrix(lincsd, invmass, lambda);
}
for (int i = 0; i < lincsd->nc; i++)
{
LincsDeviations deviations = makeLincsDeviations(*lincsd, xprime, pbc);
fprintf(debug, " Rel. Constraint Deviation: RMS MAX between atoms\n");
- fprintf(debug, " Before LINCS %.6f %.6f %6d %6d\n",
+ fprintf(debug,
+ " Before LINCS %.6f %.6f %6d %6d\n",
std::sqrt(deviations.sumSquaredDeviation / deviations.numConstraints),
deviations.maxDeviation,
ddglatnr(cr->dd, lincsd->atoms[deviations.indexOfMaxDeviation].index1),
clear_mat(lincsd->task[th].vir_r_m_dr);
- do_lincs(x, xprime, box, pbc, lincsd, th, md.invmass, cr, bCalcDHDL, ir.LincsWarnAngle,
- &bWarn, invdt, v, bCalcVir, th == 0 ? vir_r_m_dr : lincsd->task[th].vir_r_m_dr);
+ do_lincs(xPadded,
+ xprimePadded,
+ box,
+ pbc,
+ lincsd,
+ th,
+ invmass,
+ cr,
+ bCalcDHDL,
+ ir.LincsWarnAngle,
+ &bWarn,
+ invdt,
+ v,
+ bCalcVir,
+ th == 0 ? vir_r_m_dr : lincsd->task[th].vir_r_m_dr);
}
GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
}
if (computeRmsd)
{
- // This is reduced across domains in compute_globals and
- // reported to the log file.
- lincsd->rmsdData[0] = deviations.numConstraints;
- lincsd->rmsdData[1] = deviations.sumSquaredDeviation;
- }
- else
- {
- // This is never read
- lincsd->rmsdData = { { 0 } };
+ if (lincsd->callbackToRequireReduction.has_value())
+ {
+ // This is reduced across domains in compute_globals and
+ // reported to the log file.
+ lincsd->rmsdReductionBuffer[0] = deviations.numConstraints;
+ lincsd->rmsdReductionBuffer[1] = deviations.sumSquaredDeviation;
+
+ // Call the ObservablesReducer via the callback it
+ // gave us for the purpose.
+ ObservablesReducerStatus status =
+ lincsd->callbackToRequireReduction.value()(ReductionRequirement::Soon);
+ GMX_RELEASE_ASSERT(status == ObservablesReducerStatus::ReadyToReduce,
+ "The LINCS RMSD is computed after observables have been "
+ "reduced, please reorder them.");
+ }
+ else
+ {
+ // Compute the deviation directly
+ lincsd->constraintRmsDeviation =
+ std::sqrt(deviations.sumSquaredDeviation / deviations.numConstraints);
+ }
}
if (printDebugOutput)
{
- fprintf(debug, " After LINCS %.6f %.6f %6d %6d\n\n",
+ fprintf(debug,
+ " After LINCS %.6f %.6f %6d %6d\n\n",
std::sqrt(deviations.sumSquaredDeviation / deviations.numConstraints),
deviations.maxDeviation,
ddglatnr(cr->dd, lincsd->atoms[deviations.indexOfMaxDeviation].index1),
std::string simMesg;
if (isMultiSim(ms))
{
- simMesg += gmx::formatString(" in simulation %d", ms->sim);
+ simMesg += gmx::formatString(" in simulation %d", ms->simulationIndex_);
}
fprintf(stderr,
"\nStep %" PRId64
", time %g (ps) LINCS WARNING%s\n"
"relative constraint deviation after LINCS:\n"
"rms %.6f, max %.6f (between atoms %d and %d)\n",
- step, ir.init_t + step * ir.delta_t, simMesg.c_str(),
+ step,
+ ir.init_t + step * ir.delta_t,
+ simMesg.c_str(),
std::sqrt(deviations.sumSquaredDeviation / deviations.numConstraints),
deviations.maxDeviation,
ddglatnr(cr->dd, lincsd->atoms[deviations.indexOfMaxDeviation].index1),
ddglatnr(cr->dd, lincsd->atoms[deviations.indexOfMaxDeviation].index2));
- lincs_warning(cr->dd, x, xprime, pbc, lincsd->nc, lincsd->atoms, lincsd->bllen,
- ir.LincsWarnAngle, maxwarn, warncount);
+ lincs_warning(
+ cr->dd, x, xprime, pbc, lincsd->nc, lincsd->atoms, lincsd->bllen, ir.LincsWarnAngle, maxwarn, warncount);
}
bOK = (deviations.maxDeviation < 0.5);
}
{
int th = gmx_omp_get_thread_num();
- do_lincsp(x, xprime, min_proj, pbc, lincsd, th, md.invmass, econq, bCalcDHDL,
- bCalcVir, th == 0 ? vir_r_m_dr : lincsd->task[th].vir_r_m_dr);
+ do_lincsp(xPadded,
+ xprimePadded,
+ min_proj,
+ pbc,
+ lincsd,
+ th,
+ invmass,
+ econq,
+ bCalcDHDL,
+ bCalcVir,
+ th == 0 ? vir_r_m_dr : lincsd->task[th].vir_r_m_dr);
}
GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
}
{
inc_nrnb(nrnb, eNR_LINCSMAT, lincsd->nOrder * lincsd->ncc_triangle);
}
- if (v)
+ if (!v.empty())
{
inc_nrnb(nrnb, eNR_CONSTR_V, lincsd->nc_real * 2);
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff