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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4450 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-06 14:48:13 +00:00
parent 1468451f26
commit 970d6053a0
3 changed files with 12 additions and 4 deletions
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8
src/fix_ave_spatial.cpp
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@ -20,6 +20,7 @@
#include "fix_ave_spatial.h"
#include "atom.h"
#include "update.h"
#include "force.h"
#include "domain.h"
#include "lattice.h"
#include "modify.h"
@ -746,9 +747,10 @@ void FixAveSpatial::end_of_step()
// time average across samples
// if normflag = ALL, final is total value / total count
// if normflag = SAMPLE, final is sum of ave / repeat
// exception is ALL density: normalized by repeat, not total count
// exception is densities: normalized by repeat, not total count
double repeat = nrepeat;
double mv2d = force->mv2d;
if (normflag == ALL) {
MPI_Allreduce(count_many,count_sum,nlayers,MPI_DOUBLE,MPI_SUM,world);
@ -757,8 +759,8 @@ void FixAveSpatial::end_of_step()
for (m = 0; m < nlayers; m++) {
if (count_sum[m] > 0.0)
for (j = 0; j < nvalues; j++)
if (which[j] == DENSITY_NUMBER || which[j] == DENSITY_MASS)
values_sum[m][j] /= repeat;
if (which[j] == DENSITY_NUMBER) values_sum[m][j] /= repeat;
else if (which[j] == DENSITY_MASS) values_sum[m][j] *= mv2d/repeat;
else values_sum[m][j] /= count_sum[m];
count_sum[m] /= repeat;
}