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Fix stubbed variant for LAMMPS algorithm

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-04-30 04:08:18 +02:00
parent ab2eb1ff50
commit 14838389ff
1 changed files with 24 additions and 9 deletions
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33
lammps/main-stub.c
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@@ -20,9 +20,19 @@
#define LATTICE_DISTANCE 10.0
#define NEIGH_DISTANCE 1.0
extern double computeForceLJ(Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceLJFullNeigh_plain_c(Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceLJFullNeigh_simd(Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceLJHalfNeigh(Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceEam(Eam*, Parameter*, Atom*, Neighbor*, Stats*);
#ifdef USE_SIMD_KERNEL
# define KERNEL_NAME "SIMD"
# define computeForceLJFullNeigh computeForceLJFullNeigh_simd
#else
# define KERNEL_NAME "plain-C"
# define computeForceLJFullNeigh computeForceLJFullNeigh_plain_c
#endif
void init(Parameter *param) {
param->input_file = NULL;
param->epsilon = 1.0;
@@ -42,7 +52,7 @@ void init(Parameter *param) {
param->dtforce = 0.5 * param->dt;
param->nstat = 100;
param->temp = 1.44;
param->every = 20;
param->reneigh_every = 20;
param->proc_freq = 2.4;
param->eam_file = NULL;
}
@@ -235,13 +245,15 @@ int main(int argc, const char *argv[]) {
if(param.force_field == FF_EAM) {
computeForceEam(&eam, &param, atom, &neighbor, &stats);
} else {
computeForceLJ(&param, atom, &neighbor, &stats);
if(param.half_neigh) {
computeForceLJHalfNeigh(&param, atom, &neighbor, &stats);
} else {
computeForceLJFullNeigh(&param, atom, &neighbor, &stats);
}
}
double S, E;
S = getTimeStamp();
double T_accum = 0.0;
for(int i = 0; i < param.ntimes; i++) {
#if defined(MEM_TRACER) || defined(INDEX_TRACER)
traceAddresses(&param, atom, &neighbor, i + 1);
#endif
@@ -249,11 +261,14 @@ int main(int argc, const char *argv[]) {
if(param.force_field == FF_EAM) {
computeForceEam(&eam, &param, atom, &neighbor, &stats);
} else {
computeForceLJ(&param, atom, &neighbor, &stats);
if(param.half_neigh) {
T_accum += computeForceLJHalfNeigh(&param, atom, &neighbor, &stats);
} else {
T_accum += computeForceLJFullNeigh(&param, atom, &neighbor, &stats);
}
}
}
E = getTimeStamp();
double T_accum = E-S;
double freq_hz = param.proc_freq * 1.e9;
const double atoms_updates_per_sec = (double)(atom->Nlocal) / T_accum * (double)(param.ntimes);
const double cycles_per_atom = T_accum / (double)(atom->Nlocal) / (double)(param.ntimes) * freq_hz;