src/gromacs/mdlib/force.cpp

   1 /*
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   7  * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
   8  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  38 #include "gmxpre.h"
  39
  40 #include "force.h"
  41
  42 #include <cassert>
  43 #include <cmath>
  44 #include <cstring>
  45
  46 #include "gromacs/domdec/dlbtiming.h"
  47 #include "gromacs/domdec/domdec.h"
  48 #include "gromacs/domdec/domdec_struct.h"
  49 #include "gromacs/ewald/ewald.h"
  50 #include "gromacs/ewald/long_range_correction.h"
  51 #include "gromacs/ewald/pme.h"
  52 #include "gromacs/gmxlib/network.h"
  53 #include "gromacs/gmxlib/nrnb.h"
  54 #include "gromacs/listed_forces/listed_forces.h"
  55 #include "gromacs/math/vec.h"
  56 #include "gromacs/math/vecdump.h"
  57 #include "gromacs/mdlib/forcerec_threading.h"
  58 #include "gromacs/mdlib/rf_util.h"
  59 #include "gromacs/mdlib/wall.h"
  60 #include "gromacs/mdtypes/commrec.h"
  61 #include "gromacs/mdtypes/enerdata.h"
  62 #include "gromacs/mdtypes/forceoutput.h"
  63 #include "gromacs/mdtypes/forcerec.h"
  64 #include "gromacs/mdtypes/inputrec.h"
  65 #include "gromacs/mdtypes/interaction_const.h"
  66 #include "gromacs/mdtypes/md_enums.h"
  67 #include "gromacs/mdtypes/mdatom.h"
  68 #include "gromacs/mdtypes/simulation_workload.h"
  69 #include "gromacs/pbcutil/ishift.h"
  70 #include "gromacs/pbcutil/pbc.h"
  71 #include "gromacs/timing/wallcycle.h"
  72 #include "gromacs/utility/exceptions.h"
  73 #include "gromacs/utility/fatalerror.h"
  74 #include "gromacs/utility/smalloc.h"
  75
  76 using gmx::ArrayRef;
  77 using gmx::RVec;
  78
  79 static void clearEwaldThreadOutput(ewald_corr_thread_t* ewc_t)
  80 {
  81     ewc_t->Vcorr_q        = 0;
  82     ewc_t->Vcorr_lj       = 0;
  83     ewc_t->dvdl[efptCOUL] = 0;
  84     ewc_t->dvdl[efptVDW]  = 0;
  85     clear_mat(ewc_t->vir_q);
  86     clear_mat(ewc_t->vir_lj);
  87 }
  88
  89 static void reduceEwaldThreadOuput(int nthreads, ewald_corr_thread_t* ewc_t)
  90 {
  91     ewald_corr_thread_t& dest = ewc_t[0];
  92
  93     for (int t = 1; t < nthreads; t++)
  94     {
  95         dest.Vcorr_q += ewc_t[t].Vcorr_q;
  96         dest.Vcorr_lj += ewc_t[t].Vcorr_lj;
  97         dest.dvdl[efptCOUL] += ewc_t[t].dvdl[efptCOUL];
  98         dest.dvdl[efptVDW] += ewc_t[t].dvdl[efptVDW];
  99         m_add(dest.vir_q, ewc_t[t].vir_q, dest.vir_q);
 100         m_add(dest.vir_lj, ewc_t[t].vir_lj, dest.vir_lj);
 101     }
 102 }
 103
 104 void do_force_lowlevel(t_forcerec*                          fr,
 105                        const t_inputrec*                    ir,
 106                        const InteractionDefinitions&        idef,
 107                        const t_commrec*                     cr,
 108                        const gmx_multisim_t*                ms,
 109                        t_nrnb*                              nrnb,
 110                        gmx_wallcycle_t                      wcycle,
 111                        const t_mdatoms*                     md,
 112                        gmx::ArrayRefWithPadding<const RVec> coordinates,
 113                        ArrayRef<const RVec>                 xWholeMolecules,
 114                        history_t*                           hist,
 115                        gmx::ForceOutputs*                   forceOutputs,
 116                        gmx_enerdata_t*                      enerd,
 117                        t_fcdata*                            fcd,
 118                        const matrix                         box,
 119                        const real*                          lambda,
 120                        const rvec*                          mu_tot,
 121                        const gmx::StepWorkload&             stepWork,
 122                        const DDBalanceRegionHandler&        ddBalanceRegionHandler)
 123 {
 124     // TODO: Replace all uses of x by const coordinates
 125     const rvec* x = as_rvec_array(coordinates.paddedArrayRef().data());
 126
 127     auto& forceWithVirial = forceOutputs->forceWithVirial();
 128
 129     /* Call the short range functions all in one go. */
 130
 131     if (ir->nwall)
 132     {
 133         /* foreign lambda component for walls */
 134         real dvdl_walls = do_walls(*ir, *fr, box, *md, x, &forceWithVirial, lambda[efptVDW],
 135                                    enerd->grpp.ener[egLJSR].data(), nrnb);
 136         enerd->dvdl_lin[efptVDW] += dvdl_walls;
 137
 138         for (auto& dhdl : enerd->dhdlLambda)
 139         {
 140             dhdl += dvdl_walls;
 141         }
 142     }
 143
 144     {
 145         t_pbc pbc;
 146
 147         /* Check whether we need to take into account PBC in listed interactions. */
 148         const auto needPbcForListedForces =
 149                 fr->bMolPBC && stepWork.computeListedForces && haveCpuListedForces(*fr, idef, *fcd);
 150         if (needPbcForListedForces)
 151         {
 152             /* Since all atoms are in the rectangular or triclinic unit-cell,
 153              * only single box vector shifts (2 in x) are required.
 154              */
 155             set_pbc_dd(&pbc, fr->pbcType, DOMAINDECOMP(cr) ? cr->dd->numCells : nullptr, TRUE, box);
 156         }
 157
 158         do_force_listed(wcycle, box, ir->fepvals, cr, ms, idef, x, xWholeMolecules, hist,
 159                         forceOutputs, fr, &pbc, enerd, nrnb, lambda, md, fcd,
 160                         DOMAINDECOMP(cr) ? cr->dd->globalAtomIndices.data() : nullptr, stepWork);
 161     }
 162
 163     const bool computePmeOnCpu = (EEL_PME(fr->ic->eeltype) || EVDW_PME(fr->ic->vdwtype))
 164                                  && thisRankHasDuty(cr, DUTY_PME)
 165                                  && (pme_run_mode(fr->pmedata) == PmeRunMode::CPU);
 166
 167     const bool haveEwaldSurfaceTerm = haveEwaldSurfaceContribution(*ir);
 168
 169     /* Do long-range electrostatics and/or LJ-PME
 170      * and compute PME surface terms when necessary.
 171      */
 172     if (computePmeOnCpu || fr->ic->eeltype == eelEWALD || haveEwaldSurfaceTerm)
 173     {
 174         int  status = 0;
 175         real Vlr_q = 0, Vlr_lj = 0;
 176
 177         /* We reduce all virial, dV/dlambda and energy contributions, except
 178          * for the reciprocal energies (Vlr_q, Vlr_lj) into the same struct.
 179          */
 180         ewald_corr_thread_t& ewaldOutput = fr->ewc_t[0];
 181         clearEwaldThreadOutput(&ewaldOutput);
 182
 183         if (EEL_PME_EWALD(fr->ic->eeltype) || EVDW_PME(fr->ic->vdwtype))
 184         {
 185             /* Calculate the Ewald surface force and energy contributions, when necessary */
 186             if (haveEwaldSurfaceTerm)
 187             {
 188                 wallcycle_sub_start(wcycle, ewcsEWALD_CORRECTION);
 189
 190                 int nthreads = fr->nthread_ewc;
 191 #pragma omp parallel for num_threads(nthreads) schedule(static)
 192                 for (int t = 0; t < nthreads; t++)
 193                 {
 194                     try
 195                     {
 196                         ewald_corr_thread_t& ewc_t = fr->ewc_t[t];
 197                         if (t > 0)
 198                         {
 199                             clearEwaldThreadOutput(&ewc_t);
 200                         }
 201
 202                         /* Threading is only supported with the Verlet cut-off
 203                          * scheme and then only single particle forces (no
 204                          * exclusion forces) are calculated, so we can store
 205                          * the forces in the normal, single forceWithVirial->force_ array.
 206                          */
 207                         ewald_LRcorrection(md->homenr, cr, nthreads, t, *fr, *ir, md->chargeA,
 208                                            md->chargeB, (md->nChargePerturbed != 0), x, box, mu_tot,
 209                                            as_rvec_array(forceWithVirial.force_.data()),
 210                                            &ewc_t.Vcorr_q, lambda[efptCOUL], &ewc_t.dvdl[efptCOUL]);
 211                     }
 212                     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 213                 }
 214                 if (nthreads > 1)
 215                 {
 216                     reduceEwaldThreadOuput(nthreads, fr->ewc_t);
 217                 }
 218                 wallcycle_sub_stop(wcycle, ewcsEWALD_CORRECTION);
 219             }
 220
 221             if (EEL_PME_EWALD(fr->ic->eeltype) && fr->n_tpi == 0)
 222             {
 223                 /* This is not in a subcounter because it takes a
 224                    negligible and constant-sized amount of time */
 225                 ewaldOutput.Vcorr_q += ewald_charge_correction(
 226                         cr, fr, lambda[efptCOUL], box, &ewaldOutput.dvdl[efptCOUL], ewaldOutput.vir_q);
 227             }
 228
 229             if (computePmeOnCpu)
 230             {
 231                 /* Do reciprocal PME for Coulomb and/or LJ. */
 232                 assert(fr->n_tpi >= 0);
 233                 if (fr->n_tpi == 0 || stepWork.stateChanged)
 234                 {
 235                     /* With domain decomposition we close the CPU side load
 236                      * balancing region here, because PME does global
 237                      * communication that acts as a global barrier.
 238                      */
 239                     ddBalanceRegionHandler.closeAfterForceComputationCpu();
 240
 241                     wallcycle_start(wcycle, ewcPMEMESH);
 242                     status = gmx_pme_do(
 243                             fr->pmedata,
 244                             gmx::constArrayRefFromArray(coordinates.unpaddedConstArrayRef().data(),
 245                                                         md->homenr - fr->n_tpi),
 246                             forceWithVirial.force_, md->chargeA, md->chargeB, md->sqrt_c6A,
 247                             md->sqrt_c6B, md->sigmaA, md->sigmaB, box, cr,
 248                             DOMAINDECOMP(cr) ? dd_pme_maxshift_x(cr->dd) : 0,
 249                             DOMAINDECOMP(cr) ? dd_pme_maxshift_y(cr->dd) : 0, nrnb, wcycle,
 250                             ewaldOutput.vir_q, ewaldOutput.vir_lj, &Vlr_q, &Vlr_lj,
 251                             lambda[efptCOUL], lambda[efptVDW], &ewaldOutput.dvdl[efptCOUL],
 252                             &ewaldOutput.dvdl[efptVDW], stepWork);
 253                     wallcycle_stop(wcycle, ewcPMEMESH);
 254                     if (status != 0)
 255                     {
 256                         gmx_fatal(FARGS, "Error %d in reciprocal PME routine", status);
 257                     }
 258
 259                     /* We should try to do as little computation after
 260                      * this as possible, because parallel PME synchronizes
 261                      * the nodes, so we want all load imbalance of the
 262                      * rest of the force calculation to be before the PME
 263                      * call.  DD load balancing is done on the whole time
 264                      * of the force call (without PME).
 265                      */
 266                 }
 267                 if (fr->n_tpi > 0)
 268                 {
 269                     /* Determine the PME grid energy of the test molecule
 270                      * with the PME grid potential of the other charges.
 271                      */
 272                     gmx_pme_calc_energy(
 273                             fr->pmedata,
 274                             coordinates.unpaddedConstArrayRef().subArray(md->homenr - fr->n_tpi, fr->n_tpi),
 275                             gmx::arrayRefFromArray(md->chargeA + md->homenr - fr->n_tpi, fr->n_tpi),
 276                             &Vlr_q);
 277                 }
 278             }
 279         }
 280
 281         if (fr->ic->eeltype == eelEWALD)
 282         {
 283             Vlr_q = do_ewald(ir, x, as_rvec_array(forceWithVirial.force_.data()), md->chargeA,
 284                              md->chargeB, box, cr, md->homenr, ewaldOutput.vir_q, fr->ic->ewaldcoeff_q,
 285                              lambda[efptCOUL], &ewaldOutput.dvdl[efptCOUL], fr->ewald_table);
 286         }
 287
 288         /* Note that with separate PME nodes we get the real energies later */
 289         // TODO it would be simpler if we just accumulated a single
 290         // long-range virial contribution.
 291         forceWithVirial.addVirialContribution(ewaldOutput.vir_q);
 292         forceWithVirial.addVirialContribution(ewaldOutput.vir_lj);
 293         enerd->dvdl_lin[efptCOUL] += ewaldOutput.dvdl[efptCOUL];
 294         enerd->dvdl_lin[efptVDW] += ewaldOutput.dvdl[efptVDW];
 295         enerd->term[F_COUL_RECIP] = Vlr_q + ewaldOutput.Vcorr_q;
 296         enerd->term[F_LJ_RECIP]   = Vlr_lj + ewaldOutput.Vcorr_lj;
 297
 298         for (auto& dhdl : enerd->dhdlLambda)
 299         {
 300             dhdl += ewaldOutput.dvdl[efptVDW] + ewaldOutput.dvdl[efptCOUL];
 301         }
 302
 303         if (debug)
 304         {
 305             fprintf(debug, "Vlr_q = %g, Vcorr_q = %g, Vlr_corr_q = %g\n", Vlr_q,
 306                     ewaldOutput.Vcorr_q, enerd->term[F_COUL_RECIP]);
 307             pr_rvecs(debug, 0, "vir_el_recip after corr", ewaldOutput.vir_q, DIM);
 308             rvec* fshift = as_rvec_array(forceOutputs->forceWithShiftForces().shiftForces().data());
 309             pr_rvecs(debug, 0, "fshift after LR Corrections", fshift, SHIFTS);
 310             fprintf(debug, "Vlr_lj: %g, Vcorr_lj = %g, Vlr_corr_lj = %g\n", Vlr_lj,
 311                     ewaldOutput.Vcorr_lj, enerd->term[F_LJ_RECIP]);
 312             pr_rvecs(debug, 0, "vir_lj_recip after corr", ewaldOutput.vir_lj, DIM);
 313         }
 314     }
 315
 316     if (debug)
 317     {
 318         print_nrnb(debug, nrnb);
 319     }
 320
 321     if (debug)
 322     {
 323         rvec* fshift = as_rvec_array(forceOutputs->forceWithShiftForces().shiftForces().data());
 324         pr_rvecs(debug, 0, "fshift after bondeds", fshift, SHIFTS);
 325     }
 326 }