moebiusband/MD-Bench
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Provide trace output for all reneighboring steps

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-10-04 16:47:07 +02:00
parent 2889577a3b
commit 749c4d55ab
3 changed files with 33 additions and 19 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);
extern double computeForce(Parameter*, Atom*, Neighbor*, int, int, int);
void init(Parameter *param)
{
@@ -206,7 +206,7 @@ int main (int argc, char** argv)
setup(&param, &atom, &neighbor);
computeThermo(0, &param, &atom);
computeForce(&param, &atom, &neighbor, 1);
computeForce(&param, &atom, &neighbor, 1, 0, param.every);
timer[FORCE] = 0.0;
timer[NEIGH] = 0.0;
@@ -222,7 +222,7 @@ int main (int argc, char** argv)
timer[NEIGH] += reneighbour(&param, &atom, &neighbor);
}
timer[FORCE] += computeForce(&param, &atom, &neighbor, 0);
timer[FORCE] += computeForce(&param, &atom, &neighbor, 0, n + 1, param.every);
finalIntegrate(&param, &atom);
if(!((n + 1) % param.nstat) && (n+1) < param.ntimes) {