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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6
src/main.c
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@@ -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) {