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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@80 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2006-10-12 22:48:04 +00:00
parent afce2f00b4
commit 227489b1d8
5 changed files with 22 additions and 66 deletions
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8
src/thermo.cpp
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@ -837,7 +837,7 @@ void Thermo::compute_pe()
MPI_Allreduce(&tmp,&dvalue,1,MPI_DOUBLE,MPI_SUM,world);
if (force->kspace) dvalue += force->kspace->energy;
if (force->pair->tail_flag) {
if (force->pair && force->pair->tail_flag) {
double volume = domain->xprd * domain->yprd * domain->zprd;
dvalue += force->pair->etail / volume;
}
@ -881,7 +881,7 @@ void Thermo::compute_evdwl()
MPI_Allreduce(&tmp,&dvalue,1,MPI_DOUBLE,MPI_SUM,world);
if (force->pair->tail_flag) {
if (force->pair && force->pair->tail_flag) {
double volume = domain->xprd * domain->yprd * domain->zprd;
dvalue += force->pair->etail / volume;
}
@ -912,7 +912,7 @@ void Thermo::compute_epair()
MPI_Allreduce(&tmp,&dvalue,1,MPI_DOUBLE,MPI_SUM,world);
if (force->kspace) dvalue += force->kspace->energy;
if (force->pair->tail_flag) {
if (force->pair && force->pair->tail_flag) {
double volume = domain->xprd * domain->yprd * domain->zprd;
dvalue += force->pair->etail / volume;
}
@ -993,7 +993,7 @@ void Thermo::compute_elong()
void Thermo::compute_etail()
{
if (force->pair->tail_flag) {
if (force->pair && force->pair->tail_flag) {
double volume = domain->xprd * domain->yprd * domain->zprd;
dvalue = force->pair->etail / volume;
if (normflag) dvalue /= natoms;