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Merge branch 'fix_ave_chunk_cdof_bug' into collected-small-changes

This commit is contained in:
Axel Kohlmeyer 2021-04-02 17:50:33 -04:00
parent 90ab63f9ad 22fdfa27b5
commit 1c43b4a4c3
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2 changed files with 4 additions and 2 deletions
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4
doc/src/fix_ave_chunk.rst
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@ -307,7 +307,9 @@ atoms in the chunk. The averaged output value for the chunk on the
average over atoms across the entire *Nfreq* timescale. For the
*density/number* and *density/mass* values, the volume (bin volume or
system volume) used in the final normalization will be the volume at
the final *Nfreq* timestep.
the final *Nfreq* timestep. For the *temp* values, degrees of freedom and
kinetic energy are summed separately across the entire *Nfreq* timescale, and
the output value is calculated by dividing those two sums.
If the *norm* setting is *sample*\ , the chunk value is summed over
atoms for each sample, as is the count, and an "average sample value"

2
src/fix_ave_chunk.cpp
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@ -869,7 +869,7 @@ void FixAveChunk::end_of_step()
if (count_sum[m] > 0.0)
for (j = 0; j < nvalues; j++) {
if (which[j] == ArgInfo::TEMPERATURE) {
values_sum[m][j] *= mvv2e / ((cdof + adof*count_sum[m]) * boltz);
values_sum[m][j] *= mvv2e/((repeat*cdof + adof*count_sum[m])*boltz);
} else if (which[j] == ArgInfo::DENSITY_NUMBER) {
if (volflag == SCALAR) values_sum[m][j] /= chunk_volume_scalar;
else values_sum[m][j] /= chunk_volume_vec[m];