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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11293 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-22 17:44:32 +00:00
parent 25613401a4
commit 127eb167c1
60 changed files with 421 additions and 375 deletions
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13
src/MISC/fix_evaporate.cpp
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@ -137,7 +137,7 @@ void FixEvaporate::init()
// if molflag not set, warn if any deletable atom has a mol ID
if (molflag == 0 && atom->molecule_flag) {
int *molecule = atom->molecule;
tagint *molecule = atom->molecule;
int *mask = atom->mask;
int nlocal = atom->nlocal;
int flag = 0;
@ -234,8 +234,9 @@ void FixEvaporate::pre_exchange()
// keep ndel,ndeltopo,ncount,nall,nbefore current after each mol deletion
} else {
int me,proc,iatom,imolecule,ndelone,ndelall;
int *molecule = atom->molecule;
int me,proc,iatom,ndelone,ndelall;
tagint imol;
tagint *molecule = atom->molecule;
ndeltopo[0] = ndeltopo[1] = ndeltopo[2] = ndeltopo[3] = 0;
@ -247,7 +248,7 @@ void FixEvaporate::pre_exchange()
if (iwhichglobal >= nbefore && iwhichglobal < nbefore + ncount) {
iwhichlocal = iwhichglobal - nbefore;
iatom = list[iwhichlocal];
imolecule = molecule[iatom];
imol = molecule[iatom];
me = comm->me;
} else me = -1;
@ -257,10 +258,10 @@ void FixEvaporate::pre_exchange()
// be careful to delete correct # of bond,angle,etc for newton on or off
MPI_Allreduce(&me,&proc,1,MPI_INT,MPI_MAX,world);
MPI_Bcast(&imolecule,1,MPI_INT,proc,world);
MPI_Bcast(&imol,1,MPI_LMP_TAGINT,proc,world);
ndelone = 0;
for (i = 0; i < nlocal; i++) {
if (imolecule && molecule[i] == imolecule) {
if (imol && molecule[i] == imol) {
mark[i] = 1;
ndelone++;