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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9771 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2013-04-11 23:20:40 +00:00
parent d2d9494a1c
commit a741fcf859
1 changed files with 2 additions and 2 deletions
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4
src/MC/fix_gcmc.cpp
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@ -715,7 +715,7 @@ void FixGCMC::attempt_molecule_deletion()
double deletion_energy_sum = molecule_energy(deletion_molecule);
if (random_equal->uniform() < ngas*exp(beta*deletion_energy_sum)/(zz*volume)) {
if (random_equal->uniform() < ngas*exp(beta*deletion_energy_sum)/(zz*volume*natoms_per_molecule)) {
int i = 0;
while (i < atom->nlocal) {
if (atom->molecule[i] == deletion_molecule) {
@ -791,7 +791,7 @@ void FixGCMC::attempt_molecule_insertion()
double insertion_energy_sum = 0.0;
MPI_Allreduce(&insertion_energy,&insertion_energy_sum,1,MPI_DOUBLE,MPI_SUM,world);
if (random_equal->uniform() < zz*volume*exp(-beta*insertion_energy_sum)/(ngas+1)) {
if (random_equal->uniform() < zz*volume*natoms_per_molecule*exp(-beta*insertion_energy_sum)/(ngas+1)) {
maxmol++;
if (maxmol >= MAXSMALLINT)
error->all(FLERR,"Fix gcmc ran out of available molecule IDs");