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Adding alloc flag to ev_setup

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This commit is contained in:
Stan Moore
2017-03-08 12:36:23 -07:00
parent 79b005dc3d
commit 683023d820
12 changed files with 72 additions and 48 deletions
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18
src/improper.cpp
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@ -74,7 +74,7 @@ void Improper::init()
see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
------------------------------------------------------------------------- */
void Improper::ev_setup(int eflag, int vflag)
void Improper::ev_setup(int eflag, int vflag, int alloc)
{
int i,n;
@ -92,25 +92,29 @@ void Improper::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatom) {
maxeatom = atom->nmax;
memory->destroy(eatom);
memory->create(eatom,comm->nthreads*maxeatom,"improper:eatom");
if (alloc) {
memory->destroy(eatom);
memory->create(eatom,comm->nthreads*maxeatom,"improper:eatom");
}
}
if (vflag_atom && atom->nmax > maxvatom) {
maxvatom = atom->nmax;
memory->destroy(vatom);
memory->create(vatom,comm->nthreads*maxvatom,6,"improper:vatom");
if (alloc) {
memory->destroy(vatom);
memory->create(vatom,comm->nthreads*maxvatom,6,"improper:vatom");
}
}
// zero accumulators
if (eflag_global) energy = 0.0;
if (vflag_global) for (i = 0; i < 6; i++) virial[i] = 0.0;
if (eflag_atom) {
if (eflag_atom && alloc) {
n = atom->nlocal;
if (force->newton_bond) n += atom->nghost;
for (i = 0; i < n; i++) eatom[i] = 0.0;
}
if (vflag_atom) {
if (vflag_atom && alloc) {
n = atom->nlocal;
if (force->newton_bond) n += atom->nghost;
for (i = 0; i < n; i++) {