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Add first version of force calculation with cluster scheme

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-01-28 18:07:41 +01:00
parent eedcc97e4a
commit 6691803910
8 changed files with 85 additions and 85 deletions
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4
gromacs/tracing.c
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@@ -30,7 +30,7 @@ void traceAddresses(Parameter *param, Atom *atom, Neighbor *neighbor, int timest
INDEX_TRACER_INIT;
int Nlocal = atom->Nlocal;
int* neighs;
MD_FLOAT* fx = atom->fx; MD_FLOAT* fy = atom->fy; MD_FLOAT* fz = atom->fz;
//MD_FLOAT* fx = atom->fx; MD_FLOAT* fy = atom->fy; MD_FLOAT* fz = atom->fz;
INDEX_TRACE_NATOMS(Nlocal, atom->Nghost, neighbor->maxneighs);
for(int i = 0; i < Nlocal; i++) {
@@ -60,12 +60,14 @@ void traceAddresses(Parameter *param, Atom *atom, Neighbor *neighbor, int timest
#endif
}
/*
MEM_TRACE(fx[i], 'R');
MEM_TRACE(fx[i], 'W');
MEM_TRACE(fy[i], 'R');
MEM_TRACE(fy[i], 'W');
MEM_TRACE(fz[i], 'R');
MEM_TRACE(fz[i], 'W');
*/
}
INDEX_TRACER_END;