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lammps/src/KOKKOS/pair_hybrid_kokkos.cpp
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pair_hybrid_kokkos.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include <math.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include "pair_hybrid_kokkos.h"
#include "atom_kokkos.h"
#include "force.h"
#include "pair.h"
#include "neighbor.h"
#include "neigh_request.h"
#include "update.h"
#include "comm.h"
#include "memory.h"
#include "error.h"
#include "respa.h"
#include "atom_masks.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairHybridKokkos::PairHybridKokkos(LAMMPS *lmp) : PairHybrid(lmp)
{
atomKK = (AtomKokkos *) atom;
// prevent overlapping host/device computation, which isn't
// yet supported by pair_hybrid_kokkos
execution_space = Device;
datamask_read = EMPTY_MASK;
datamask_modify = EMPTY_MASK;
}
/* ---------------------------------------------------------------------- */
PairHybridKokkos::~PairHybridKokkos()
{
}
/* ----------------------------------------------------------------------
call each sub-style's compute() or compute_outer() function
accumulate sub-style global/peratom energy/virial in hybrid
for global vflag = 1:
each sub-style computes own virial[6]
sum sub-style virial[6] to hybrid's virial[6]
for global vflag = 2:
call sub-style with adjusted vflag to prevent it calling
virial_fdotr_compute()
hybrid calls virial_fdotr_compute() on final accumulated f
------------------------------------------------------------------------- */
void PairHybridKokkos::compute(int eflag, int vflag)
{
int i,j,m,n;
// if no_virial_fdotr_compute is set and global component of
// incoming vflag = 2, then
// reset vflag as if global component were 1
// necessary since one or more sub-styles cannot compute virial as F dot r
int neighflag = lmp->kokkos->neighflag;
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = eflag_global = vflag_global =
eflag_atom = vflag_atom = 0;
// check if global component of incoming vflag = 2
// if so, reset vflag passed to substyle as if it were 0
// necessary so substyle will not invoke virial_fdotr_compute()
int vflag_substyle;
if (vflag % 4 == 2) vflag_substyle = vflag/4 * 4;
else vflag_substyle = vflag;
double *saved_special = save_special();
// check if we are running with r-RESPA using the hybrid keyword
Respa *respa = NULL;
respaflag = 0;
if (strstr(update->integrate_style,"respa")) {
respa = (Respa *) update->integrate;
if (respa->nhybrid_styles > 0) respaflag = 1;
}
for (m = 0; m < nstyles; m++) {
set_special(m);
if (!respaflag || (respaflag && respa->hybrid_compute[m])) {
// invoke compute() unless compute flag is turned off or
// outerflag is set and sub-style has a compute_outer() method
if (styles[m]->compute_flag == 0) continue;
atomKK->sync(styles[m]->execution_space,styles[m]->datamask_read);
if (outerflag && styles[m]->respa_enable)
styles[m]->compute_outer(eflag,vflag_substyle);
else styles[m]->compute(eflag,vflag_substyle);
atomKK->modified(styles[m]->execution_space,styles[m]->datamask_modify);
}
restore_special(saved_special);
// jump to next sub-style if r-RESPA does not want global accumulated data
if (respaflag && !respa->tally_global) continue;
if (eflag_global) {
eng_vdwl += styles[m]->eng_vdwl;
eng_coul += styles[m]->eng_coul;
}
if (vflag_global) {
for (n = 0; n < 6; n++) virial[n] += styles[m]->virial[n];
}
if (eflag_atom) {
n = atom->nlocal;
if (force->newton_pair) n += atom->nghost;
double *eatom_substyle = styles[m]->eatom;
for (i = 0; i < n; i++) eatom[i] += eatom_substyle[i];
}
if (vflag_atom) {
n = atom->nlocal;
if (force->newton_pair) n += atom->nghost;
double **vatom_substyle = styles[m]->vatom;
for (i = 0; i < n; i++)
for (j = 0; j < 6; j++)
vatom[i][j] += vatom_substyle[i][j];
}
}
delete [] saved_special;
// perform virial_fdotr on device
atomKK->sync(Device,X_MASK|F_MASK);
x = atomKK->k_x.view<LMPDeviceType>();
f = atomKK->k_f.view<LMPDeviceType>();
if (vflag_fdotr)
pair_virial_fdotr_compute(this);
}
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