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add allocation and reduction for per-atom stress with OpenMP

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This commit is contained in:
Axel Kohlmeyer
2021-07-21 22:44:18 -04:00
parent 5b46e679c8
commit 9cf50eb4db
1 changed files with 36 additions and 0 deletions
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36
src/OPENMP/pair_reaxff_omp.cpp
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@ -58,6 +58,7 @@
#include <omp.h> #include <omp.h>
#endif #endif
#include "omp_compat.h"
#include "suffix.h" #include "suffix.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace ReaxFF; using namespace ReaxFF;
@ -236,7 +237,21 @@ void PairReaxFFOMP::compute(int eflag, int vflag)
api->system->n = atom->nlocal; // my atoms api->system->n = atom->nlocal; // my atoms
api->system->N = atom->nlocal + atom->nghost; // mine + ghosts api->system->N = atom->nlocal + atom->nghost; // mine + ghosts
api->system->bigN = static_cast<int> (atom->natoms); // all atoms in the system api->system->bigN = static_cast<int> (atom->natoms); // all atoms in the system
const int nall = api->system->N;
#if defined(_OPENMP)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#endif
{
#if defined(_OPENMP)
int tid = omp_get_thread_num();
#else
int tid = 0;
#endif
ThrData *thr = fix->get_thr(tid);
thr->timer(Timer::START);
ev_setup_thr(eflag, vflag, api->system->N, eatom, vatom, nullptr, thr);
}
// setup data structures // setup data structures
setup(); setup();
@ -253,6 +268,27 @@ void PairReaxFFOMP::compute(int eflag, int vflag)
Compute_ForcesOMP(api->system,api->control,api->data,api->workspace,&api->lists); Compute_ForcesOMP(api->system,api->control,api->data,api->workspace,&api->lists);
read_reax_forces(vflag); read_reax_forces(vflag);
const int nthreads = comm->nthreads;
#if defined(_OPENMP)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(vflag)
#endif
{
#if defined(_OPENMP)
int tid = omp_get_thread_num();
#else
int tid = 0;
#endif
ThrData *thr = fix->get_thr(tid);
thr->timer(Timer::PAIR);
// the pair style reduces energy and forces directly. so only reduce virial/
// per-atom virial and per-atom centroid virial are the same for two-body
// many-body pair styles not yet implemented
if (vflag & (VIRIAL_ATOM | VIRIAL_CENTROID)) {
data_reduce_thr(&(vatom[0][0]), nall , nthreads, 6, tid);
}
}
#if defined(_OPENMP) #if defined(_OPENMP)
#pragma omp parallel for schedule(static) #pragma omp parallel for schedule(static)
#endif #endif