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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1725 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-04-08 22:55:40 +00:00
parent cfe0d02a30
commit 30f801f5cb
18 changed files with 93 additions and 151 deletions
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27
src/velocity.cpp
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@ -197,35 +197,20 @@ void Velocity::create(int narg, char **arg)
atom->map_set();
}
random = new RanPark(lmp,seed);
// error check
if (atom->tag_enable == 0)
error->all("Cannot use velocity create loop all unless atoms have IDs");
int natoms = static_cast<int> (atom->natoms);
if (atom->tag_consecutive() == 0)
error->all("Atom IDs must be consecutive for velocity create loop all");
// check that atom IDs span range from 1 to natoms
int *tag = atom->tag;
int idmin = natoms;
int idmax = 0;
for (i = 0; i < nlocal; i++) {
idmin = MIN(idmin,tag[i]);
idmax = MAX(idmax,tag[i]);
}
int idminall,idmaxall;
MPI_Allreduce(&idmin,&idminall,1,MPI_INT,MPI_MIN,world);
MPI_Allreduce(&idmax,&idmaxall,1,MPI_INT,MPI_MAX,world);
if (idminall != 1 || idmaxall != natoms) {
char *str = (char *) "Cannot use velocity create loop all with non-contiguous atom IDs";
error->all(str);
}
// loop over all atoms in system
// generate RNGs for all atoms, only assign to ones I own
// use either per-type mass or per-atom rmass
random = new RanPark(lmp,seed);
int natoms = static_cast<int> (atom->natoms);
for (i = 1; i <= natoms; i++) {
if (dist_flag == 0) {
vx = random->uniform();