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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1193 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-11-30 21:54:30 +00:00
parent d9df67ded2
commit 8fb52958ce
124 changed files with 4220 additions and 3618 deletions
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10
src/thermo.cpp
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@ -276,7 +276,6 @@ void Thermo::header()
void Thermo::compute(int flag)
{
int i;
double tmp;
firststep = flag;
@ -291,7 +290,7 @@ void Thermo::compute(int flag)
// call compute_scalar() if which = 0, else compute_vector()
for (i = 0; i < ncompute; i++) {
if (compute_which[i] % 2 == 0) tmp = computes[i]->compute_scalar();
if (compute_which[i] % 2 == 0) double tmp = computes[i]->compute_scalar();
if (compute_which[i] > 0) computes[i]->compute_vector();
}
@ -1155,9 +1154,6 @@ void Thermo::compute_evdwl()
{
double tmp = 0.0;
if (force->pair) tmp += force->pair->eng_vdwl;
if (force->bond) tmp += force->bond->eng_vdwl;
if (force->dihedral) tmp += force->dihedral->eng_vdwl;
MPI_Allreduce(&tmp,&dvalue,1,MPI_DOUBLE,MPI_SUM,world);
if (force->pair && force->pair->tail_flag) {
@ -1174,7 +1170,6 @@ void Thermo::compute_ecoul()
{
double tmp = 0.0;
if (force->pair) tmp += force->pair->eng_coul;
if (force->dihedral) tmp += force->dihedral->eng_coul;
MPI_Allreduce(&tmp,&dvalue,1,MPI_DOUBLE,MPI_SUM,world);
if (normflag) dvalue /= natoms;
}
@ -1185,9 +1180,6 @@ void Thermo::compute_epair()
{
double tmp = 0.0;
if (force->pair) tmp += force->pair->eng_vdwl + force->pair->eng_coul;
if (force->bond) tmp += force->bond->eng_vdwl;
if (force->dihedral)
tmp += force->dihedral->eng_vdwl + force->dihedral->eng_coul;
MPI_Allreduce(&tmp,&dvalue,1,MPI_DOUBLE,MPI_SUM,world);
if (force->kspace) dvalue += force->kspace->energy;