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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12577 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-09-30 22:55:05 +00:00
parent 1ae9826e62
commit 60b877f75f
2 changed files with 16 additions and 4 deletions
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1
src/compute.cpp
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@ -75,6 +75,7 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
invoked_scalar = invoked_vector = invoked_array = -1; invoked_scalar = invoked_vector = invoked_array = -1;
invoked_peratom = invoked_local = -1; invoked_peratom = invoked_local = -1;
invoked_flag = 0;
// set modify defaults // set modify defaults

11
src/dump_custom.cpp
View File

@ -402,14 +402,25 @@ int DumpCustom::count()
} }
// invoke Computes for per-atom quantities // invoke Computes for per-atom quantities
// only if within a run or minimize
// else require that computes are current
// this prevents a compute from being invoked by the WriteDump class
if (ncompute) { if (ncompute) {
if (update->whichflag == 0) {
for (i = 0; i < ncompute; i++) for (i = 0; i < ncompute; i++)
if (compute[i]->invoked_peratom != update->ntimestep)
error->all(FLERR,"Compute used in write_dump between runs "
"is not current");
} else {
for (i = 0; i < ncompute; i++) {
if (!(compute[i]->invoked_flag & INVOKED_PERATOM)) { if (!(compute[i]->invoked_flag & INVOKED_PERATOM)) {
compute[i]->compute_peratom(); compute[i]->compute_peratom();
compute[i]->invoked_flag |= INVOKED_PERATOM; compute[i]->invoked_flag |= INVOKED_PERATOM;
} }
} }
}
}
// evaluate atom-style Variables for per-atom quantities // evaluate atom-style Variables for per-atom quantities