moebiusband/MD-Bench
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Allow any values for atoms_per_unit_cell

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2021-04-21 13:01:06 +02:00
parent d3121ee08f
commit 3c7dbc833a
2 changed files with 34 additions and 39 deletions
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67
src/main-stub.c
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@ -56,6 +56,7 @@ int main(int argc, const char *argv[]) {
Atom *atom = (Atom *)(&atom_data);
Neighbor neighbor;
Parameter param;
int atoms_per_unit_cell = 8;
LIKWID_MARKER_INIT;
LIKWID_MARKER_REGISTER("force");
@ -84,12 +85,18 @@ int main(int argc, const char *argv[]) {
param.nz = atoi(argv[++i]);
continue;
}
if((strcmp(argv[i], "-na") == 0))
{
atoms_per_unit_cell = atoi(argv[++i]);
continue;
}
if((strcmp(argv[i], "-h") == 0) || (strcmp(argv[i], "--help") == 0))
{
printf("MD Bench: A minimalistic re-implementation of miniMD\n");
printf(HLINE);
printf("-n / --nsteps <int>: set number of timesteps for simulation\n");
printf("-nx/-ny/-nz <int>: set linear dimension of systembox in x/y/z direction\n");
printf("-na <int>: set number of atoms per unit cell\n");
printf(HLINE);
exit(EXIT_SUCCESS);
}
@ -103,11 +110,14 @@ int main(int argc, const char *argv[]) {
initAtom(atom);
DEBUG("Creating atoms...\n");
const int atoms_per_unit_cell = 8;
for(int i = 0; i < param.nx; ++i) {
for(int j = 0; j < param.ny; ++j) {
for(int k = 0; k < param.nz; ++k) {
int added_atoms = 0;
int fac_x = 1;
int fac_y = 1;
int fac_z = 1;
int fmod = 0;
MD_FLOAT base_x = i * LATTICE_DISTANCE;
MD_FLOAT base_y = j * LATTICE_DISTANCE;
MD_FLOAT base_z = k * LATTICE_DISTANCE;
@ -119,40 +129,25 @@ int main(int argc, const char *argv[]) {
growAtom(atom);
}
if(atoms_per_unit_cell == 4) {
ADD_ATOM(0.0, 0.0, 0.0, vx, vy, vz);
ADD_ATOM(1.0, 0.0, 0.0, vx, vy, vz);
ADD_ATOM(0.0, 1.0, 0.0, vx, vy, vz);
ADD_ATOM(0.0, 0.0, 1.0, vx, vy, vz);
} else if(atoms_per_unit_cell == 8) {
ADD_ATOM(0.0, 0.0, 0.0, vx, vy, vz);
ADD_ATOM(1.0, 0.0, 0.0, vx, vy, vz);
ADD_ATOM(0.0, 1.0, 0.0, vx, vy, vz);
ADD_ATOM(0.0, 0.0, 1.0, vx, vy, vz);
ADD_ATOM(1.0, 1.0, 0.0, vx, vy, vz);
ADD_ATOM(1.0, 0.0, 1.0, vx, vy, vz);
ADD_ATOM(0.0, 1.0, 1.0, vx, vy, vz);
ADD_ATOM(1.0, 1.0, 1.0, vx, vy, vz);
} else if(atoms_per_unit_cell == 16) {
ADD_ATOM(0.0, 0.0, 0.0, vx, vy, vz);
ADD_ATOM(1.0, 0.0, 0.0, vx, vy, vz);
ADD_ATOM(0.0, 1.0, 0.0, vx, vy, vz);
ADD_ATOM(0.0, 0.0, 1.0, vx, vy, vz);
ADD_ATOM(1.0, 1.0, 0.0, vx, vy, vz);
ADD_ATOM(1.0, 0.0, 1.0, vx, vy, vz);
ADD_ATOM(0.0, 1.0, 1.0, vx, vy, vz);
ADD_ATOM(1.0, 1.0, 1.0, vx, vy, vz);
ADD_ATOM(0.5, 0.5, 0.5, vx, vy, vz);
ADD_ATOM(1.5, 0.5, 0.5, vx, vy, vz);
ADD_ATOM(0.5, 1.5, 0.5, vx, vy, vz);
ADD_ATOM(0.5, 0.5, 1.5, vx, vy, vz);
ADD_ATOM(1.5, 1.5, 0.5, vx, vy, vz);
ADD_ATOM(1.5, 0.5, 1.5, vx, vy, vz);
ADD_ATOM(0.5, 1.5, 1.5, vx, vy, vz);
ADD_ATOM(1.5, 1.5, 1.5, vx, vy, vz);
} else {
printf("Invalid number of atoms per unit cell, must be: 4, 8 or 16\n");
return EXIT_FAILURE;
while(fac_x * fac_y * fac_z < atoms_per_unit_cell) {
if(fmod == 0) { fac_x *= 2; }
if(fmod == 1) { fac_y *= 2; }
if(fmod == 2) { fac_z *= 2; }
fmod = (fmod + 1) % 3;
}
MD_FLOAT offset_x = (fac_x > 0) ? 1.0 / (fac_x - 1) : 0.0;
MD_FLOAT offset_y = (fac_y > 0) ? 1.0 / (fac_y - 1) : 0.0;
MD_FLOAT offset_z = (fac_z > 0) ? 1.0 / (fac_z - 1) : 0.0;
for(int ii = 0; ii < fac_x; ++ii) {
for(int jj = 0; jj < fac_y; ++jj) {
for(int kk = 0; kk < fac_z; ++kk) {
if(added_atoms < atoms_per_unit_cell) {
ADD_ATOM(ii * offset_x, jj * offset_y, kk * offset_z, vx, vy, vz);
added_atoms++;
}
}
}
}
}
}

6
src/main.c
View File

@ -47,7 +47,7 @@ typedef enum {
NUMTIMER
} timertype;
extern double computeForce( Parameter*, Atom*, Neighbor*, int, int);
extern double computeForce( Parameter*, Atom*, Neighbor*, int);
void init(Parameter *param)
{
@ -205,7 +205,7 @@ int main (int argc, char** argv)
setup(&param, &atom, &neighbor);
computeThermo(0, &param, &atom);
computeForce(&param, &atom, &neighbor, 1, 1);
computeForce(&param, &atom, &neighbor, 1);
timer[FORCE] = 0.0;
timer[NEIGH] = 0.0;
@ -221,7 +221,7 @@ int main (int argc, char** argv)
timer[NEIGH] += reneighbour(&param, &atom, &neighbor);
}
timer[FORCE] += computeForce(&param, &atom, &neighbor, 1, 1);
timer[FORCE] += computeForce(&param, &atom, &neighbor, 1);
finalIntegrate(&param, &atom);
if(!((n + 1) % param.nstat) && (n+1) < param.ntimes) {