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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7010 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-09-23 23:46:48 +00:00
parent 6b73c2cdf8
commit b942af38b2
1 changed files with 15 additions and 8 deletions
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23
src/fix_evaporate.cpp
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@ -49,8 +49,10 @@ FixEvaporate::FixEvaporate(LAMMPS *lmp, int narg, char **arg) :
strcpy(idregion,arg[5]); strcpy(idregion,arg[5]);
int seed = atoi(arg[6]); int seed = atoi(arg[6]);
if (nevery <= 0 || nflux <= 0) error->all(FLERR,"Illegal fix evaporate command"); if (nevery <= 0 || nflux <= 0)
if (iregion == -1) error->all(FLERR,"Region ID for fix evaporate does not exist"); error->all(FLERR,"Illegal fix evaporate command");
if (iregion == -1)
error->all(FLERR,"Region ID for fix evaporate does not exist");
if (seed <= 0) error->all(FLERR,"Illegal fix evaporate command"); if (seed <= 0) error->all(FLERR,"Illegal fix evaporate command");
// random number generator, same for all procs // random number generator, same for all procs
@ -149,7 +151,8 @@ void FixEvaporate::init()
} }
if (molflag && atom->molecule_flag == 0) if (molflag && atom->molecule_flag == 0)
error->all(FLERR,"Fix evaporate molecule requires atom attribute molecule"); error->all(FLERR,
"Fix evaporate molecule requires atom attribute molecule");
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -178,10 +181,11 @@ void FixEvaporate::pre_exchange()
// ncount = # of deletable atoms in region that I own // ncount = # of deletable atoms in region that I own
// nall = # on all procs // nall = # on all procs
// nbefore = # on procs before me // nbefore = # on procs before me
// list[ncount] = list of local indices // list[ncount] = list of local indices of atoms I can delete
double **x = atom->x; double **x = atom->x;
int *mask = atom->mask; int *mask = atom->mask;
int *tag = atom->tag;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
int ncount = 0; int ncount = 0;
@ -229,7 +233,7 @@ void FixEvaporate::pre_exchange()
// keep ndel,ndeltopo,ncount,nall,nbefore current after each mol deletion // keep ndel,ndeltopo,ncount,nall,nbefore current after each mol deletion
} else { } else {
int me,proc,iatom,imolecule,ndelone; int me,proc,iatom,imolecule,ndelone,ndelall;
int *molecule = atom->molecule; int *molecule = atom->molecule;
ndeltopo[0] = ndeltopo[1] = ndeltopo[2] = ndeltopo[3] = 0; ndeltopo[0] = ndeltopo[1] = ndeltopo[2] = ndeltopo[3] = 0;
@ -249,6 +253,7 @@ void FixEvaporate::pre_exchange()
// bcast mol ID to delete all atoms from // bcast mol ID to delete all atoms from
// if mol ID > 0, delete any atom in molecule and decrement counters // if mol ID > 0, delete any atom in molecule and decrement counters
// if mol ID == 0, delete single iatom // if mol ID == 0, delete single iatom
// 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_Allreduce(&me,&proc,1,MPI_INT,MPI_MAX,world);
MPI_Bcast(&imolecule,1,MPI_INT,proc,world); MPI_Bcast(&imolecule,1,MPI_INT,proc,world);
@ -262,8 +267,7 @@ void FixEvaporate::pre_exchange()
if (force->newton_bond) ndeltopo[0] += atom->num_bond[i]; if (force->newton_bond) ndeltopo[0] += atom->num_bond[i];
else { else {
for (j = 0; j < atom->num_bond[i]; j++) { for (j = 0; j < atom->num_bond[i]; j++) {
m = atom->map(atom->bond_atom[i][j]); if (tag[i] < atom->bond_atom[i][j]) ndeltopo[0]++;
if (m >= 0 && m < nlocal) ndeltopo[0]++;
} }
} }
} }
@ -312,8 +316,11 @@ void FixEvaporate::pre_exchange()
} }
// update ndel,ncount,nall,nbefore // update ndel,ncount,nall,nbefore
// ndelall is total atoms deleted on this iteration
// ncount is already correct, so resum to get nall and nbefore
MPI_Allreduce(&ndelone,&ndel,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&ndelone,&ndelall,1,MPI_INT,MPI_SUM,world);
ndel += ndelall;
MPI_Allreduce(&ncount,&nall,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&ncount,&nall,1,MPI_INT,MPI_SUM,world);
MPI_Scan(&ncount,&nbefore,1,MPI_INT,MPI_SUM,world); MPI_Scan(&ncount,&nbefore,1,MPI_INT,MPI_SUM,world);
nbefore -= ncount; nbefore -= ncount;