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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13411 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-04-15 13:40:10 +00:00
parent dce226f164
commit 08ce833afd
3 changed files with 8 additions and 6 deletions
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5
src/fix_ave_chunk.cpp
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@ -730,6 +730,7 @@ void FixAveChunk::end_of_step()
// check last so other options can take precedence
double mvv2e = force->mvv2e;
double boltz = force->boltz;
if (normflag == ALL) {
for (m = 0; m < nchunk; m++) {
@ -744,7 +745,7 @@ void FixAveChunk::end_of_step()
for (j = 0; j < nvalues; j++) {
if (which[j] == TEMPERATURE)
values_many[m][j] += mvv2e*values_one[m][j] /
(cdof + adof*count_many[m]);
((cdof + adof*count_many[m]) * boltz);
else if (which[j] == DENSITY_NUMBER || which[j] == DENSITY_MASS ||
scaleflag == NOSCALE)
values_many[m][j] += values_one[m][j];
@ -793,7 +794,7 @@ void FixAveChunk::end_of_step()
if (count_sum[m] > 0.0)
for (j = 0; j < nvalues; j++) {
if (which[j] == TEMPERATURE)
values_sum[m][j] *= mvv2e / (cdof + adof*count_sum[m]);
values_sum[m][j] *= mvv2e / ((cdof + adof*count_sum[m]) * boltz);
else if (which[j] == DENSITY_MASS)
values_sum[m][j] *= mv2d/repeat;
else if (which[j] == DENSITY_NUMBER || scaleflag == NOSCALE)