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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13024 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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pscrozi
2015-02-03 16:37:54 +00:00
parent ba373d0df9
commit 232f1b3880
1 changed files with 13 additions and 4 deletions
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17
src/MC/fix_gcmc.cpp
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@ -1198,6 +1198,8 @@ void FixGCMC::attempt_atomic_translation_full()
double **x = atom->x;
double xtmp[3];
xtmp[0] = xtmp[1] = xtmp[2] = 0.0;
tagint tmptag = -1;
if (i >= 0) {
@ -1245,11 +1247,18 @@ void FixGCMC::attempt_atomic_translation_full()
energy_stored = energy_after;
ntranslation_successes += 1.0;
} else {
tagint tmptag_all;
MPI_Allreduce(&tmptag,&tmptag_all,1,MPI_LMP_TAGINT,MPI_MAX,world);
double xtmp_all[3];
MPI_Allreduce(&xtmp,&xtmp_all,3,MPI_DOUBLE,MPI_SUM,world);
for (int i = 0; i < atom->nlocal; i++) {
if (tmptag == atom->tag[i]) {
x[i][0] = xtmp[0];
x[i][1] = xtmp[1];
x[i][2] = xtmp[2];
if (tmptag_all == atom->tag[i]) {
x[i][0] = xtmp_all[0];
x[i][1] = xtmp_all[1];
x[i][2] = xtmp_all[2];
}
}
energy_stored = energy_before;