154 lines
4.8 KiB
C++
154 lines
4.8 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://lammps.sandia.gov/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "pair_hybrid_kokkos.h"
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#include <cstring>
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#include "atom_kokkos.h"
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#include "force.h"
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#include "pair.h"
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#include "neighbor.h"
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#include "neigh_request.h"
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#include "update.h"
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#include "memory_kokkos.h"
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#include "respa.h"
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#include "atom_masks.h"
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#include "kokkos.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairHybridKokkos::PairHybridKokkos(LAMMPS *lmp) : PairHybrid(lmp)
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{
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atomKK = (AtomKokkos *) atom;
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// prevent overlapping host/device computation, which isn't
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// yet supported by pair_hybrid_kokkos
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execution_space = Device;
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datamask_read = EMPTY_MASK;
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datamask_modify = EMPTY_MASK;
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}
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/* ---------------------------------------------------------------------- */
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PairHybridKokkos::~PairHybridKokkos()
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{
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}
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/* ----------------------------------------------------------------------
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call each sub-style's compute() or compute_outer() function
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accumulate sub-style global/peratom energy/virial in hybrid
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for global vflag = 1:
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each sub-style computes own virial[6]
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sum sub-style virial[6] to hybrid's virial[6]
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for global vflag = 2:
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call sub-style with adjusted vflag to prevent it calling
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virial_fdotr_compute()
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hybrid calls virial_fdotr_compute() on final accumulated f
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------------------------------------------------------------------------- */
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void PairHybridKokkos::compute(int eflag, int vflag)
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{
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int i,j,m,n;
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// if no_virial_fdotr_compute is set and global component of
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// incoming vflag = VIRIAL_FDOTR, then
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// reset vflag as if global component were VIRIAL_PAIR
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// necessary since one or more sub-styles cannot compute virial as F dot r
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int neighflag = lmp->kokkos->neighflag;
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if (neighflag == FULL) no_virial_fdotr_compute = 1;
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if (no_virial_fdotr_compute && vflag & VIRIAL_FDOTR) vflag = VIRIAL_PAIR | (vflag & ~VIRIAL_FDOTR);
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ev_init(eflag,vflag);
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// check if global component of incoming vflag = VIRIAL_FDOTR
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// if so, reset vflag passed to substyle as if it were VIRIAL_NONE
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// necessary so substyle will not invoke virial_fdotr_compute()
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int vflag_substyle;
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if (vflag & VIRIAL_FDOTR) vflag_substyle = VIRIAL_NONE | (vflag & ~VIRIAL_FDOTR);
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else vflag_substyle = vflag;
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double *saved_special = save_special();
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// check if we are running with r-RESPA using the hybrid keyword
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Respa *respa = nullptr;
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respaflag = 0;
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if (strstr(update->integrate_style,"respa")) {
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respa = (Respa *) update->integrate;
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if (respa->nhybrid_styles > 0) respaflag = 1;
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}
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for (m = 0; m < nstyles; m++) {
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set_special(m);
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if (!respaflag || (respaflag && respa->hybrid_compute[m])) {
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// invoke compute() unless compute flag is turned off or
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// outerflag is set and sub-style has a compute_outer() method
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if (styles[m]->compute_flag == 0) continue;
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atomKK->sync(styles[m]->execution_space,styles[m]->datamask_read);
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if (outerflag && styles[m]->respa_enable)
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styles[m]->compute_outer(eflag,vflag_substyle);
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else styles[m]->compute(eflag,vflag_substyle);
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atomKK->modified(styles[m]->execution_space,styles[m]->datamask_modify);
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}
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restore_special(saved_special);
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// jump to next sub-style if r-RESPA does not want global accumulated data
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if (respaflag && !respa->tally_global) continue;
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if (eflag_global) {
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eng_vdwl += styles[m]->eng_vdwl;
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eng_coul += styles[m]->eng_coul;
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}
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if (vflag_global) {
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for (n = 0; n < 6; n++) virial[n] += styles[m]->virial[n];
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}
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if (eflag_atom) {
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n = atom->nlocal;
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if (force->newton_pair) n += atom->nghost;
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double *eatom_substyle = styles[m]->eatom;
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for (i = 0; i < n; i++) eatom[i] += eatom_substyle[i];
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}
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if (vflag_atom) {
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n = atom->nlocal;
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if (force->newton_pair) n += atom->nghost;
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double **vatom_substyle = styles[m]->vatom;
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for (i = 0; i < n; i++)
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for (j = 0; j < 6; j++)
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vatom[i][j] += vatom_substyle[i][j];
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}
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}
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delete [] saved_special;
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// perform virial_fdotr on device
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atomKK->sync(Device,X_MASK|F_MASK);
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x = atomKK->k_x.view<LMPDeviceType>();
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f = atomKK->k_f.view<LMPDeviceType>();
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if (vflag_fdotr)
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pair_virial_fdotr_compute(this);
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}
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