moebiusband/MD-Bench
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Add version with explicit types for atoms

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-05-19 23:51:02 +02:00
parent f7f7ae2002
commit 4496e91125
7 changed files with 91 additions and 16 deletions
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23
src/main-stub.c
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@@ -16,12 +16,13 @@
#define LATTICE_DISTANCE 10.0
#define NEIGH_DISTANCE 1.0
extern double computeForce( Parameter*, Atom*, Neighbor*);
extern double computeForce( Parameter*, Atom*, Neighbor*, int);
void init(Parameter *param) {
param->epsilon = 1.0;
param->sigma6 = 1.0;
param->rho = 0.8442;
param->ntypes = 4;
param->ntimes = 200;
param->nx = 4;
param->ny = 4;
@@ -49,6 +50,7 @@ void init(Parameter *param) {
atom->vx[atom->Nlocal] = vy; \
atom->vy[atom->Nlocal] = vy; \
atom->vz[atom->Nlocal] = vz; \
atom->type[atom->Nlocal] = rand() % atom->ntypes; \
atom->Nlocal++
int main(int argc, const char *argv[]) {
@@ -123,6 +125,20 @@ int main(int argc, const char *argv[]) {
DEBUG("Initializing atoms...\n");
initAtom(atom);
#ifdef EXPLICIT_TYPES
atom->ntypes = param->ntypes;
atom->epsilon = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT));
atom->sigma6 = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT));
atom->cutforcesq = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT));
atom->cutneighsq = allocate(ALIGNMENT, atom->ntypes * atom->ntypes * sizeof(MD_FLOAT));
for(int i = 0; i < atom->ntypes * atom->ntypes; i++) {
atom->epsilon[i] = param->epsilon;
atom->sigma6[i] = param->sigma6;
atom->cutneighsq[i] = param->cutneigh * param->cutneigh;
atom->cutforcesq[i] = param->cutforce * param->cutforce;
}
#endif
DEBUG("Creating atoms...\n");
for(int i = 0; i < param.nx; ++i) {
for(int j = 0; j < param.ny; ++j) {
@@ -173,6 +189,7 @@ int main(int argc, const char *argv[]) {
if(!csv) {
printf("Number of timesteps: %d\n", param.ntimes);
printf("Number of times to compute the most internal loop: %d\n", INTERNAL_LOOP_NTIMES);
printf("System size (unit cells): %dx%dx%d\n", param.nx, param.ny, param.nz);
printf("Atoms per unit cell: %d\n", atoms_per_unit_cell);
printf("Total number of atoms: %d\n", atom->Nlocal);
@@ -188,13 +205,13 @@ int main(int argc, const char *argv[]) {
DEBUG("Building neighbor lists...\n");
buildNeighbor(atom, &neighbor);
DEBUG("Computing forces...\n");
computeForce(&param, atom, &neighbor);
computeForce(&param, atom, &neighbor, 1);
double S, E;
S = getTimeStamp();
LIKWID_MARKER_START("force");
for(int i = 0; i < param.ntimes; i++) {
computeForce(&param, atom, &neighbor);
computeForce(&param, atom, &neighbor, INTERNAL_LOOP_NTIMES);
}
LIKWID_MARKER_STOP("force");
E = getTimeStamp();