moebiusband/MD-Bench
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Add EAM without explicit types and update fp for PBC atoms

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2021-11-03 00:57:24 +01:00
parent 0f1e824507
commit ec556eb117
8 changed files with 120 additions and 70 deletions
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10
src/main.c
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@@ -46,7 +46,7 @@
extern double computeForce(Parameter*, Atom*, Neighbor*);
extern double computeForceTracing(Parameter*, Atom*, Neighbor*, Stats*, int, int);
extern double computeForceEam(Eam* eam, Atom *atom, Neighbor *neighbor, Stats *stats, int first_exec, int timestep);
extern double computeForceEam(Eam* eam, Parameter*, Atom *atom, Neighbor *neighbor, Stats *stats, int first_exec, int timestep);
void init(Parameter *param)
{
@@ -89,7 +89,7 @@ double setup(
S = getTimeStamp();
initAtom(atom);
initNeighbor(neighbor, param);
initPbc();
initPbc(atom);
initStats(stats);
setupNeighbor();
createAtom(atom, param);
@@ -115,7 +115,7 @@ double reneighbour(
updateAtomsPbc(atom, param);
setupPbc(atom, param);
updatePbc(atom, param);
/* sortAtom(); */
//sortAtom(atom);
buildNeighbor(atom, neighbor);
LIKWID_MARKER_STOP("reneighbour");
E = getTimeStamp();
@@ -257,7 +257,7 @@ int main(int argc, char** argv)
setup(&param, &eam, &atom, &neighbor, &stats);
computeThermo(0, &param, &atom);
if(param.force_field == FF_EAM) {
computeForceEam(&eam, &atom, &neighbor, &stats, 1, 0);
computeForceEam(&eam, &param, &atom, &neighbor, &stats, 1, 0);
} else {
#if defined(MEM_TRACER) || defined(INDEX_TRACER) || defined(COMPUTE_STATS)
computeForceTracing(&param, &atom, &neighbor, &stats, 1, 0);
@@ -284,7 +284,7 @@ int main(int argc, char** argv)
}
if(param.force_field == FF_EAM) {
timer[FORCE] += computeForceEam(&eam, &atom, &neighbor, &stats, 0, n + 1);
timer[FORCE] += computeForceEam(&eam, &param, &atom, &neighbor, &stats, 0, n + 1);
} else {
#if defined(MEM_TRACER) || defined(INDEX_TRACER) || defined(COMPUTE_STATS)
timer[FORCE] += computeForceTracing(&param, &atom, &neighbor, &stats, 0, n + 1);