#include "gromacs/mdtypes/df_history.h"
#include "gromacs/mdtypes/energyhistory.h"
#include "gromacs/mdtypes/fcdata.h"
+#include "gromacs/mdtypes/forcebuffers.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/group.h"
#include "gromacs/mdtypes/inputrec.h"
int i, m;
rvec mu_tot;
matrix pressureCouplingMu, M;
- gmx_repl_ex_t repl_ex = nullptr;
- PaddedHostVector<gmx::RVec> f{};
- gmx_global_stat_t gstat;
- gmx_shellfc_t* shellfc;
- gmx_bool bSumEkinhOld, bDoReplEx, bExchanged, bNeedRepartition;
- gmx_bool bTemp, bPres, bTrotter;
- real dvdl_constr;
- std::vector<RVec> cbuf;
- matrix lastbox;
- int lamnew = 0;
+ gmx_repl_ex_t repl_ex = nullptr;
+ gmx_global_stat_t gstat;
+ gmx_shellfc_t* shellfc;
+ gmx_bool bSumEkinhOld, bDoReplEx, bExchanged, bNeedRepartition;
+ gmx_bool bTemp, bPres, bTrotter;
+ real dvdl_constr;
+ std::vector<RVec> cbuf;
+ matrix lastbox;
+ int lamnew = 0;
/* for FEP */
int nstfep = 0;
double cycles;
auto mdatoms = mdAtoms->mdatoms();
- std::unique_ptr<UpdateConstrainGpu> integrator;
+ const auto& simulationWork = runScheduleWork->simulationWork;
+ const bool useGpuForPme = simulationWork.useGpuPme;
+ const bool useGpuForNonbonded = simulationWork.useGpuNonbonded;
+ const bool useGpuForBufferOps = simulationWork.useGpuBufferOps;
+ const bool useGpuForUpdate = simulationWork.useGpuUpdate;
+ ForceBuffers f(((useGpuForNonbonded && useGpuForBufferOps) || useGpuForUpdate)
+ ? PinningPolicy::PinnedIfSupported
+ : PinningPolicy::CannotBePinned);
if (DOMAINDECOMP(cr))
{
stateInstance = std::make_unique<t_state>();
upd.setNumAtoms(state->natoms);
}
- const auto& simulationWork = runScheduleWork->simulationWork;
- const bool useGpuForPme = simulationWork.useGpuPme;
- const bool useGpuForNonbonded = simulationWork.useGpuNonbonded;
- const bool useGpuForBufferOps = simulationWork.useGpuBufferOps;
- const bool useGpuForUpdate = simulationWork.useGpuUpdate;
+ std::unique_ptr<UpdateConstrainGpu> integrator;
StatePropagatorDataGpu* stateGpu = fr->stateGpu;
{
changePinningPolicy(&state->x, PinningPolicy::PinnedIfSupported);
}
- if ((useGpuForNonbonded && useGpuForBufferOps) || useGpuForUpdate)
- {
- changePinningPolicy(&f, PinningPolicy::PinnedIfSupported);
- }
if (useGpuForUpdate)
{
changePinningPolicy(&state->v, PinningPolicy::PinnedIfSupported);
relax_shell_flexcon(fplog, cr, ms, mdrunOptions.verbose, enforcedRotation, step, ir,
imdSession, pull_work, bNS, force_flags, &top, constr, enerd,
state->natoms, state->x.arrayRefWithPadding(),
- state->v.arrayRefWithPadding(), state->box, state->lambda, &state->hist,
- f.arrayRefWithPadding(), force_vir, mdatoms, nrnb, wcycle, shellfc,
+ state->v.arrayRefWithPadding(), state->box, state->lambda,
+ &state->hist, &f.view(), force_vir, mdatoms, nrnb, wcycle, shellfc,
fr, runScheduleWork, t, mu_tot, vsite, ddBalanceRegionHandler);
}
else
*/
do_force(fplog, cr, ms, ir, awh.get(), enforcedRotation, imdSession, pull_work, step,
nrnb, wcycle, &top, state->box, state->x.arrayRefWithPadding(), &state->hist,
- f.arrayRefWithPadding(), force_vir, mdatoms, enerd, state->lambda, fr,
- runScheduleWork, vsite, mu_tot, t, ed ? ed->getLegacyED() : nullptr,
+ &f.view(), force_vir, mdatoms, enerd, state->lambda, fr, runScheduleWork,
+ vsite, mu_tot, t, ed ? ed->getLegacyED() : nullptr,
(bNS ? GMX_FORCE_NS : 0) | force_flags, ddBalanceRegionHandler);
}
trotter_seq, ettTSEQ1);
}
- upd.update_coords(*ir, step, mdatoms, state, f.arrayRefWithPadding(), fcdata, ekind, M,
- etrtVELOCITY1, cr, constr != nullptr);
+ upd.update_coords(*ir, step, mdatoms, state, f.view().forceWithPadding(), fcdata, ekind,
+ M, etrtVELOCITY1, cr, constr != nullptr);
wallcycle_stop(wcycle, ewcUPDATE);
constrain_velocities(constr, do_log, do_ene, step, state, nullptr, bCalcVir, shake_vir);
if (runScheduleWork->stepWork.useGpuFBufferOps && (simulationWork.useGpuUpdate && !vsite)
&& do_per_step(step, ir->nstfout))
{
- stateGpu->copyForcesFromGpu(ArrayRef<RVec>(f), AtomLocality::Local);
+ stateGpu->copyForcesFromGpu(f.view().force(), AtomLocality::Local);
stateGpu->waitForcesReadyOnHost(AtomLocality::Local);
}
/* Now we have the energies and forces corresponding to the
* the update.
*/
do_md_trajectory_writing(fplog, cr, nfile, fnm, step, step_rel, t, ir, state, state_global,
- observablesHistory, top_global, fr, outf, energyOutput, ekind, f,
- checkpointHandler->isCheckpointingStep(), bRerunMD, bLastStep,
- mdrunOptions.writeConfout, bSumEkinhOld);
+ observablesHistory, top_global, fr, outf, energyOutput, ekind,
+ f.view().force(), checkpointHandler->isCheckpointingStep(),
+ bRerunMD, bLastStep, mdrunOptions.writeConfout, bSumEkinhOld);
/* Check if IMD step and do IMD communication, if bIMD is TRUE. */
bInteractiveMDstep = imdSession->run(step, bNS, state->box, state->x.rvec_array(), t);
if (EI_VV(ir->eI))
{
/* velocity half-step update */
- upd.update_coords(*ir, step, mdatoms, state, f.arrayRefWithPadding(), fcdata, ekind, M,
- etrtVELOCITY2, cr, constr != nullptr);
+ upd.update_coords(*ir, step, mdatoms, state, f.view().forceWithPadding(), fcdata, ekind,
+ M, etrtVELOCITY2, cr, constr != nullptr);
}
/* Above, initialize just copies ekinh into ekin,
// If the buffer ops were not offloaded this step, the forces are on the host and have to be copied
if (!runScheduleWork->stepWork.useGpuFBufferOps)
{
- stateGpu->copyForcesToGpu(ArrayRef<RVec>(f), AtomLocality::Local);
+ stateGpu->copyForcesToGpu(f.view().force(), AtomLocality::Local);
}
const bool doTemperatureScaling =
}
else
{
- upd.update_coords(*ir, step, mdatoms, state, f.arrayRefWithPadding(), fcdata, ekind, M,
- etrtPOSITION, cr, constr != nullptr);
+ upd.update_coords(*ir, step, mdatoms, state, f.view().forceWithPadding(), fcdata, ekind,
+ M, etrtPOSITION, cr, constr != nullptr);
wallcycle_stop(wcycle, ewcUPDATE);
/* now we know the scaling, we can compute the positions again */
std::copy(cbuf.begin(), cbuf.end(), state->x.begin());
- upd.update_coords(*ir, step, mdatoms, state, f.arrayRefWithPadding(), fcdata, ekind, M,
- etrtPOSITION, cr, constr != nullptr);
+ upd.update_coords(*ir, step, mdatoms, state, f.view().forceWithPadding(), fcdata, ekind,
+ M, etrtPOSITION, cr, constr != nullptr);
wallcycle_stop(wcycle, ewcUPDATE);
/* do we need an extra constraint here? just need to copy out of as_rvec_array(state->v.data()) to upd->xp? */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff