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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11777 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-04-11 14:46:49 +00:00
parent d45cca6714
commit 0916861315
92 changed files with 252 additions and 318 deletions
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15
src/MISC/compute_ti.cpp
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@ -160,6 +160,8 @@ double ComputeTI::compute_scalar()
if (update->eflag_global != invoked_scalar)
error->all(FLERR,"Energy was not tallied on needed timestep");
const int nlocal = atom->nlocal;
const int * const type = atom->type;
double dUdl = 0.0;
for (int m = 0; m < nterms; m++) {
@ -171,18 +173,12 @@ double ComputeTI::compute_scalar()
if (value1 == 0.0) continue;
if (which[m] == PAIR) {
int ntypes = atom->ntypes;
int *mask = atom->mask;
if (total_flag) {
eng = pptr[m]->eng_vdwl + pptr[m]->eng_coul;
MPI_Allreduce(&eng,&engall,1,MPI_DOUBLE,MPI_SUM,world);
}
else {
int nlocal = atom->nlocal;
int npair = nlocal;
int *mask = atom->mask;
int *type = atom->type;
double *eatom = pptr[m]->eatom;
if (force->newton_pair) npair += atom->nghost;
@ -215,17 +211,10 @@ double ComputeTI::compute_scalar()
dUdl += eng/value1 * value2;
} else if (which[m] == KSPACE) {
int ntypes = atom->ntypes;
int *mask = atom->mask;
if (total_flag)
eng = force->kspace->energy;
else {
int nlocal = atom->nlocal;
int npair = nlocal;
int *mask = atom->mask;
int *type = atom->type;
double *eatom = force->kspace->eatom;
eng = 0;
for(int i = 0; i < nlocal; i++)
if ((ilo[m]<=type[i])&(ihi[m]>=type[i]))
eng += eatom[i];