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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13254 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-03-18 22:02:37 +00:00
parent 4c2103f695
commit 85b07ef0d4
1 changed files with 5 additions and 2 deletions
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7
src/fix_ave_chunk.cpp
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@ -719,6 +719,8 @@ void FixAveChunk::end_of_step()
// exception is scaleflag = NOSCALE : no normalize by atom count // exception is scaleflag = NOSCALE : no normalize by atom count
// check last so other options can take precedence // check last so other options can take precedence
double mvv2e = force->mvv2e;
if (normflag == ALL) { if (normflag == ALL) {
for (m = 0; m < nchunk; m++) { for (m = 0; m < nchunk; m++) {
count_many[m] += count_one[m]; count_many[m] += count_one[m];
@ -731,7 +733,8 @@ void FixAveChunk::end_of_step()
if (count_many[m] > 0.0) if (count_many[m] > 0.0)
for (j = 0; j < nvalues; j++) { for (j = 0; j < nvalues; j++) {
if (which[j] == TEMPERATURE) if (which[j] == TEMPERATURE)
values_many[m][j] += values_one[m][j] / (cdof + adof*count_many[m]); values_many[m][j] += mvv2e*values_one[m][j] /
(cdof + adof*count_many[m]);
else if (which[j] == DENSITY_NUMBER || which[j] == DENSITY_MASS || else if (which[j] == DENSITY_NUMBER || which[j] == DENSITY_MASS ||
scaleflag == NOSCALE) scaleflag == NOSCALE)
values_many[m][j] += values_one[m][j]; values_many[m][j] += values_one[m][j];
@ -780,7 +783,7 @@ void FixAveChunk::end_of_step()
if (count_sum[m] > 0.0) if (count_sum[m] > 0.0)
for (j = 0; j < nvalues; j++) { for (j = 0; j < nvalues; j++) {
if (which[j] == TEMPERATURE) if (which[j] == TEMPERATURE)
values_sum[m][j] /= (cdof + adof*count_sum[m]); values_sum[m][j] *= mvv2e / (cdof + adof*count_sum[m]);
else if (which[j] == DENSITY_MASS) else if (which[j] == DENSITY_MASS)
values_sum[m][j] *= mv2d/repeat; values_sum[m][j] *= mv2d/repeat;
else if (which[j] == DENSITY_NUMBER || scaleflag == NOSCALE) else if (which[j] == DENSITY_NUMBER || scaleflag == NOSCALE)