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Add DEM kernel to parameter options

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-07-07 00:47:38 +02:00
parent 79483a446e
commit 9ffc09f497
4 changed files with 31 additions and 29 deletions
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4
lammps/force_dem.c
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@@ -32,7 +32,7 @@
// TODO: Joint common files for gromacs and lammps variants
#include "../gromacs/includes/simd.h"
double computeForceDEMFullNeigh_plain_c(Parameter *param, Atom *atom, Neighbor *neighbor, Stats *stats) {
double computeForceDemFullNeigh(Parameter *param, Atom *atom, Neighbor *neighbor, Stats *stats) {
int Nlocal = atom->Nlocal;
int* neighs;
MD_FLOAT k_s = param->k_s;
@@ -153,7 +153,7 @@ double computeForceDEMFullNeigh_plain_c(Parameter *param, Atom *atom, Neighbor *
return E-S;
}
double computeForceDEMHalfNeigh(Parameter *param, Atom *atom, Neighbor *neighbor, Stats *stats) {
double computeForceDemHalfNeigh(Parameter *param, Atom *atom, Neighbor *neighbor, Stats *stats) {
int Nlocal = atom->Nlocal;
int* neighs;
#ifndef EXPLICIT_TYPES

1
lammps/includes/util.h
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@@ -44,6 +44,7 @@
#define FF_LJ 0
#define FF_EAM 1
#define FF_DEM 2
extern double myrandom(int*);
extern void random_reset(int *seed, int ibase, double *coord);

53
lammps/main.c
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@@ -49,6 +49,8 @@ extern double computeForceLJFullNeigh_plain_c(Parameter*, Atom*, Neighbor*, Stat
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 computeForceDemFullNeigh(Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceDemHalfNeigh(Parameter*, Atom*, Neighbor*, Stats*);
#ifdef USE_SIMD_KERNEL
# define KERNEL_NAME "SIMD"
@@ -121,14 +123,29 @@ void finalIntegrate(Parameter *param, Atom *atom) {
}
void printAtomState(Atom *atom) {
printf("Atom counts: Natoms=%d Nlocal=%d Nghost=%d Nmax=%d\n",
atom->Natoms, atom->Nlocal, atom->Nghost, atom->Nmax);
printf("Atom counts: Natoms=%d Nlocal=%d Nghost=%d Nmax=%d\n", atom->Natoms, atom->Nlocal, atom->Nghost, atom->Nmax);
// int nall = atom->Nlocal + atom->Nghost;
// for (int i=0; i<nall; i++) {
// printf("%d %f %f %f\n", i, atom->x[i], atom->y[i], atom->z[i]);
// }
}
/* int nall = atom->Nlocal + atom->Nghost; */
double computeForce(Eam *eam, Parameter *param, Atom *atom, Neighbor *neighbor, Stats *stats) {
if(param->force_field == FF_EAM) {
return computeForceEam(eam, param, atom, neighbor, stats);
} else if(param->force_field == FF_DEM) {
if(param->half_neigh) {
return computeForceDemHalfNeigh(param, atom, neighbor, stats);
} else {
return computeForceDemFullNeigh(param, atom, neighbor, stats);
}
}
/* for (int i=0; i<nall; i++) { */
/* printf("%d %f %f %f\n", i, atom->x[i], atom->y[i], atom->z[i]); */
/* } */
if(param->half_neigh) {
return computeForceLJHalfNeigh(param, atom, neighbor, stats);
}
return computeForceLJFullNeigh(param, atom, neighbor, stats);
}
int main(int argc, char** argv) {
@@ -208,7 +225,7 @@ int main(int argc, char** argv) {
printf("MD Bench: A minimalistic re-implementation of miniMD\n");
printf(HLINE);
printf("-p <string>: file to read parameters from (can be specified more than once)\n");
printf("-f <string>: force field (lj or eam), default lj\n");
printf("-f <string>: force field (lj, eam or dem), default lj\n");
printf("-i <string>: input file with atom positions (dump)\n");
printf("-e <string>: input file for EAM\n");
printf("-n / --nsteps <int>: set number of timesteps for simulation\n");
@@ -231,16 +248,8 @@ int main(int argc, char** argv) {
#if defined(MEM_TRACER) || defined(INDEX_TRACER)
traceAddresses(&param, &atom, &neighbor, n + 1);
#endif
if(param.force_field == FF_EAM) {
timer[FORCE] = computeForceEam(&eam, &param, &atom, &neighbor, &stats);
} else {
if(param.half_neigh) {
timer[FORCE] = computeForceLJHalfNeigh(&param, &atom, &neighbor, &stats);
} else {
timer[FORCE] = computeForceLJFullNeigh(&param, &atom, &neighbor, &stats);
}
}
timer[FORCE] = computeForce(&eam, &param, &atom, &neighbor, &stats);
timer[NEIGH] = 0.0;
timer[TOTAL] = getTimeStamp();
@@ -250,7 +259,6 @@ int main(int argc, char** argv) {
for(int n = 0; n < param.ntimes; n++) {
initialIntegrate(&param, &atom);
if((n + 1) % param.reneigh_every) {
updatePbc(&atom, &param);
} else {
@@ -261,16 +269,7 @@ int main(int argc, char** argv) {
traceAddresses(&param, &atom, &neighbor, n + 1);
#endif
if(param.force_field == FF_EAM) {
timer[FORCE] += computeForceEam(&eam, &param, &atom, &neighbor, &stats);
} else {
if(param.half_neigh) {
timer[FORCE] += computeForceLJHalfNeigh(&param, &atom, &neighbor, &stats);
} else {
timer[FORCE] += computeForceLJFullNeigh(&param, &atom, &neighbor, &stats);
}
}
timer[FORCE] += computeForce(&eam, &param, &atom, &neighbor, &stats);
finalIntegrate(&param, &atom);
if(!((n + 1) % param.nstat) && (n+1) < param.ntimes) {

2
lammps/util.c
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@@ -84,6 +84,7 @@ int str2ff(const char *string)
{
if(strncmp(string, "lj", 2) == 0) return FF_LJ;
if(strncmp(string, "eam", 3) == 0) return FF_EAM;
if(strncmp(string, "dem", 3) == 0) return FF_DEM;
return -1;
}
@@ -91,5 +92,6 @@ const char* ff2str(int ff)
{
if(ff == FF_LJ) { return "lj"; }
if(ff == FF_EAM) { return "eam"; }
if(ff == FF_DEM) { return "dem"; }
return "invalid";
}