moebiusband/MD-Bench
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Fix stubbed variant for LAMMPS algorithm

Browse Source 
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

33
lammps/main-stub.c
View File

@ -20,9 +20,19 @@
#define LATTICE_DISTANCE 10.0 #define LATTICE_DISTANCE 10.0
#define NEIGH_DISTANCE 1.0 #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*); 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) { void init(Parameter *param) {
param->input_file = NULL; param->input_file = NULL;
param->epsilon = 1.0; param->epsilon = 1.0;
@ -42,7 +52,7 @@ void init(Parameter *param) {
param->dtforce = 0.5 * param->dt; param->dtforce = 0.5 * param->dt;
param->nstat = 100; param->nstat = 100;
param->temp = 1.44; param->temp = 1.44;
param->every = 20; param->reneigh_every = 20;
param->proc_freq = 2.4; param->proc_freq = 2.4;
param->eam_file = NULL; param->eam_file = NULL;
} }
@ -235,13 +245,15 @@ int main(int argc, const char *argv[]) {
if(param.force_field == FF_EAM) { if(param.force_field == FF_EAM) {
computeForceEam(&eam, &param, atom, &neighbor, &stats); computeForceEam(&eam, &param, atom, &neighbor, &stats);
} else { } else {
computeForceLJ(&param, atom, &neighbor, &stats); if(param.half_neigh) {
computeForceLJHalfNeigh(&param, atom, &neighbor, &stats);
} else {
computeForceLJFullNeigh(&param, atom, &neighbor, &stats);
}
} }
double S, E; double T_accum = 0.0;
S = getTimeStamp();
for(int i = 0; i < param.ntimes; i++) { for(int i = 0; i < param.ntimes; i++) {
#if defined(MEM_TRACER) || defined(INDEX_TRACER) #if defined(MEM_TRACER) || defined(INDEX_TRACER)
traceAddresses(&param, atom, &neighbor, i + 1); traceAddresses(&param, atom, &neighbor, i + 1);
#endif #endif
@ -249,11 +261,14 @@ int main(int argc, const char *argv[]) {
if(param.force_field == FF_EAM) { if(param.force_field == FF_EAM) {
computeForceEam(&eam, &param, atom, &neighbor, &stats); computeForceEam(&eam, &param, atom, &neighbor, &stats);
} else { } 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; double freq_hz = param.proc_freq * 1.e9;
const double atoms_updates_per_sec = (double)(atom->Nlocal) / T_accum * (double)(param.ntimes); 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; const double cycles_per_atom = T_accum / (double)(atom->Nlocal) / (double)(param.ntimes) * freq_hz;