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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/math/vec.h"
55 #include "gromacs/math/vecdump.h"
56 #include "gromacs/mdlib/forcerec_threading.h"
57 #include "gromacs/mdtypes/commrec.h"
58 #include "gromacs/mdtypes/enerdata.h"
59 #include "gromacs/mdtypes/forceoutput.h"
60 #include "gromacs/mdtypes/forcerec.h"
61 #include "gromacs/mdtypes/inputrec.h"
62 #include "gromacs/mdtypes/interaction_const.h"
63 #include "gromacs/mdtypes/md_enums.h"
64 #include "gromacs/mdtypes/mdatom.h"
65 #include "gromacs/mdtypes/simulation_workload.h"
66 #include "gromacs/pbcutil/ishift.h"
67 #include "gromacs/pbcutil/pbc.h"
68 #include "gromacs/timing/wallcycle.h"
69 #include "gromacs/utility/exceptions.h"
70 #include "gromacs/utility/fatalerror.h"
71 #include "gromacs/utility/smalloc.h"
76 static void clearEwaldThreadOutput(ewald_corr_thread_t* ewc_t)
80 ewc_t->dvdl[FreeEnergyPerturbationCouplingType::Coul] = 0;
81 ewc_t->dvdl[FreeEnergyPerturbationCouplingType::Vdw] = 0;
82 clear_mat(ewc_t->vir_q);
83 clear_mat(ewc_t->vir_lj);
86 static void reduceEwaldThreadOuput(int nthreads, ewald_corr_thread_t* ewc_t)
88 ewald_corr_thread_t& dest = ewc_t[0];
90 for (int t = 1; t < nthreads; t++)
92 dest.Vcorr_q += ewc_t[t].Vcorr_q;
93 dest.Vcorr_lj += ewc_t[t].Vcorr_lj;
94 dest.dvdl[FreeEnergyPerturbationCouplingType::Coul] +=
95 ewc_t[t].dvdl[FreeEnergyPerturbationCouplingType::Coul];
96 dest.dvdl[FreeEnergyPerturbationCouplingType::Vdw] +=
97 ewc_t[t].dvdl[FreeEnergyPerturbationCouplingType::Vdw];
98 m_add(dest.vir_q, ewc_t[t].vir_q, dest.vir_q);
99 m_add(dest.vir_lj, ewc_t[t].vir_lj, dest.vir_lj);
103 void calculateLongRangeNonbondeds(t_forcerec* fr,
104 const t_inputrec& ir,
107 gmx_wallcycle_t wcycle,
109 gmx::ArrayRef<const RVec> coordinates,
110 gmx::ForceWithVirial* forceWithVirial,
111 gmx_enerdata_t* enerd,
115 const gmx::StepWorkload& stepWork,
116 const DDBalanceRegionHandler& ddBalanceRegionHandler)
118 const bool computePmeOnCpu = (EEL_PME(fr->ic->eeltype) || EVDW_PME(fr->ic->vdwtype))
119 && thisRankHasDuty(cr, DUTY_PME)
120 && (pme_run_mode(fr->pmedata) == PmeRunMode::CPU);
122 const bool haveEwaldSurfaceTerm = haveEwaldSurfaceContribution(ir);
124 /* Do long-range electrostatics and/or LJ-PME
125 * and compute PME surface terms when necessary.
127 if ((computePmeOnCpu || fr->ic->eeltype == CoulombInteractionType::Ewald || haveEwaldSurfaceTerm)
128 && stepWork.computeNonbondedForces)
131 real Vlr_q = 0, Vlr_lj = 0;
133 /* We reduce all virial, dV/dlambda and energy contributions, except
134 * for the reciprocal energies (Vlr_q, Vlr_lj) into the same struct.
136 ewald_corr_thread_t& ewaldOutput = fr->ewc_t[0];
137 clearEwaldThreadOutput(&ewaldOutput);
139 if (EEL_PME_EWALD(fr->ic->eeltype) || EVDW_PME(fr->ic->vdwtype))
141 /* Calculate the Ewald surface force and energy contributions, when necessary */
142 if (haveEwaldSurfaceTerm)
144 wallcycle_sub_start(wcycle, ewcsEWALD_CORRECTION);
146 int nthreads = fr->nthread_ewc;
147 #pragma omp parallel for num_threads(nthreads) schedule(static)
148 for (int t = 0; t < nthreads; t++)
152 ewald_corr_thread_t& ewc_t = fr->ewc_t[t];
155 clearEwaldThreadOutput(&ewc_t);
158 /* Threading is only supported with the Verlet cut-off
159 * scheme and then only single particle forces (no
160 * exclusion forces) are calculated, so we can store
161 * the forces in the normal, single forceWithVirial->force_ array.
163 const rvec* x = as_rvec_array(coordinates.data());
173 (md->nChargePerturbed != 0),
177 as_rvec_array(forceWithVirial->force_.data()),
179 lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)],
180 &ewc_t.dvdl[FreeEnergyPerturbationCouplingType::Coul]);
182 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
186 reduceEwaldThreadOuput(nthreads, fr->ewc_t);
188 wallcycle_sub_stop(wcycle, ewcsEWALD_CORRECTION);
191 if (EEL_PME_EWALD(fr->ic->eeltype) && fr->n_tpi == 0)
193 /* This is not in a subcounter because it takes a
194 negligible and constant-sized amount of time */
195 ewaldOutput.Vcorr_q += ewald_charge_correction(
198 lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)],
200 &ewaldOutput.dvdl[FreeEnergyPerturbationCouplingType::Coul],
206 /* Do reciprocal PME for Coulomb and/or LJ. */
207 assert(fr->n_tpi >= 0);
208 if (fr->n_tpi == 0 || stepWork.stateChanged)
210 /* With domain decomposition we close the CPU side load
211 * balancing region here, because PME does global
212 * communication that acts as a global barrier.
214 ddBalanceRegionHandler.closeAfterForceComputationCpu();
216 wallcycle_start(wcycle, ewcPMEMESH);
219 gmx::constArrayRefFromArray(coordinates.data(), md->homenr - fr->n_tpi),
220 forceWithVirial->force_,
229 DOMAINDECOMP(cr) ? dd_pme_maxshift_x(*cr->dd) : 0,
230 DOMAINDECOMP(cr) ? dd_pme_maxshift_y(*cr->dd) : 0,
237 lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)],
238 lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Vdw)],
239 &ewaldOutput.dvdl[FreeEnergyPerturbationCouplingType::Coul],
240 &ewaldOutput.dvdl[FreeEnergyPerturbationCouplingType::Vdw],
242 wallcycle_stop(wcycle, ewcPMEMESH);
245 gmx_fatal(FARGS, "Error %d in reciprocal PME routine", status);
248 /* We should try to do as little computation after
249 * this as possible, because parallel PME synchronizes
250 * the nodes, so we want all load imbalance of the
251 * rest of the force calculation to be before the PME
252 * call. DD load balancing is done on the whole time
253 * of the force call (without PME).
258 /* Determine the PME grid energy of the test molecule
259 * with the PME grid potential of the other charges.
263 coordinates.subArray(md->homenr - fr->n_tpi, fr->n_tpi),
264 gmx::arrayRefFromArray(md->chargeA + md->homenr - fr->n_tpi, fr->n_tpi),
270 if (fr->ic->eeltype == CoulombInteractionType::Ewald)
272 const rvec* x = as_rvec_array(coordinates.data());
275 as_rvec_array(forceWithVirial->force_.data()),
282 fr->ic->ewaldcoeff_q,
283 lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)],
284 &ewaldOutput.dvdl[FreeEnergyPerturbationCouplingType::Coul],
285 fr->ewald_table.get());
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[FreeEnergyPerturbationCouplingType::Coul] +=
294 ewaldOutput.dvdl[FreeEnergyPerturbationCouplingType::Coul];
295 enerd->dvdl_lin[FreeEnergyPerturbationCouplingType::Vdw] +=
296 ewaldOutput.dvdl[FreeEnergyPerturbationCouplingType::Vdw];
297 enerd->term[F_COUL_RECIP] = Vlr_q + ewaldOutput.Vcorr_q;
298 enerd->term[F_LJ_RECIP] = Vlr_lj + ewaldOutput.Vcorr_lj;
303 "Vlr_q = %g, Vcorr_q = %g, Vlr_corr_q = %g\n",
306 enerd->term[F_COUL_RECIP]);
307 pr_rvecs(debug, 0, "vir_el_recip after corr", ewaldOutput.vir_q, DIM);
309 "Vlr_lj: %g, Vcorr_lj = %g, Vlr_corr_lj = %g\n",
311 ewaldOutput.Vcorr_lj,
312 enerd->term[F_LJ_RECIP]);
313 pr_rvecs(debug, 0, "vir_lj_recip after corr", ewaldOutput.vir_lj, DIM);
319 print_nrnb(debug, nrnb);