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bug fix for per-atom vector output of fix pair

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This commit is contained in:
Steve Plimpton
2022-08-31 10:09:59 -06:00
parent ec4c458c7e
commit 4d062f70ce
1 changed files with 5 additions and 5 deletions
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10
src/fix_pair.cpp
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@ -124,7 +124,7 @@ FixPair::FixPair(LAMMPS *lmp, int narg, char **arg) :
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
if (ncols == 0) { if (ncols == 1) {
for (int i = 0; i < nlocal; i++) for (int i = 0; i < nlocal; i++)
vector[i] = 0.0; vector[i] = 0.0;
} else { } else {
@ -153,7 +153,7 @@ FixPair::~FixPair()
delete [] triggername; delete [] triggername;
delete [] triggerptr; delete [] triggerptr;
if (ncols == 0) memory->destroy(vector); if (ncols == 1) memory->destroy(vector);
else memory->destroy(array); else memory->destroy(array);
} }
@ -228,7 +228,7 @@ void FixPair::post_force(int /*vflag*/)
if (columns == 0) { if (columns == 0) {
double *pvector = (double *) pvoid; double *pvector = (double *) pvoid;
if (ncols == 0) { if (ncols == 1) {
for (int i = 0; i < nlocal; i++) for (int i = 0; i < nlocal; i++)
vector[i] = pvector[i]; vector[i] = pvector[i];
} else { } else {
@ -259,7 +259,7 @@ void FixPair::post_force(int /*vflag*/)
void FixPair::grow_arrays(int nmax) void FixPair::grow_arrays(int nmax)
{ {
if (ncols == 0) { if (ncols == 1) {
memory->grow(vector,nmax,"store/state:vector"); memory->grow(vector,nmax,"store/state:vector");
vector_atom = vector; vector_atom = vector;
} else { } else {
@ -275,7 +275,7 @@ void FixPair::grow_arrays(int nmax)
double FixPair::memory_usage() double FixPair::memory_usage()
{ {
double bytes = 0.0; double bytes = 0.0;
if (ncols == 0) bytes += (double)atom->nmax * sizeof(double); if (ncols == 1) bytes += (double)atom->nmax * sizeof(double);
else bytes += (double)atom->nmax*ncols * sizeof(double); else bytes += (double)atom->nmax*ncols * sizeof(double);
return bytes; return bytes;
} }