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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13120 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-02-16 17:52:59 +00:00
parent 68ab2b52c9
commit 229534c216
1 changed files with 17 additions and 13 deletions
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30
src/compute_temp_chunk.cpp
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@ -204,10 +204,6 @@ double ComputeTempChunk::compute_scalar()
cchunk->compute_ichunk();
int *ichunk = cchunk->ichunk;
// calculate COM velocity for each chunk
if (comflag && comstep != update->ntimestep) vcm_compute();
// remove velocity bias
if (biasflag) {
@ -215,6 +211,11 @@ double ComputeTempChunk::compute_scalar()
tbias->remove_bias_all();
}
// calculate COM velocity for each chunk
// won't be invoked with bias also removed = 2 biases
if (comflag && comstep != update->ntimestep) vcm_compute();
// calculate global temperature, optionally removing COM velocity
double **v = atom->v;
@ -311,10 +312,6 @@ void ComputeTempChunk::compute_vector()
cchunk->compute_ichunk();
int *ichunk = cchunk->ichunk;
// calculate COM velocity for each chunk
if (comflag && comstep != update->ntimestep) vcm_compute();
// remove velocity bias
if (biasflag) {
@ -322,6 +319,11 @@ void ComputeTempChunk::compute_vector()
tbias->remove_bias_all();
}
// calculate COM velocity for each chunk
// won't be invoked with bias also removed = 2 biases
if (comflag && comstep != update->ntimestep) vcm_compute();
// calculate KE tensor, optionally removing COM velocity
double **v = atom->v;
@ -397,11 +399,6 @@ void ComputeTempChunk::compute_array()
if (nchunk > maxchunk) allocate();
size_array_rows = nchunk;
// calculate COM velocity for each chunk whether comflag set or not
// needed by some values even if comflag not set
if (comstep != update->ntimestep) vcm_compute();
// remove velocity bias
if (biasflag) {
@ -409,6 +406,13 @@ void ComputeTempChunk::compute_array()
tbias->remove_bias_all();
}
// calculate COM velocity for each chunk whether comflag set or not
// needed by some values even if comflag not set
// important to do this after velocity bias is removed
// otherwise per-chunk values that use both v and vcm will be inconsistent
if (comstep != update->ntimestep) vcm_compute();
// compute each value
for (int i = 0; i < nvalues; i++) {