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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7794 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-02-15 15:12:49 +00:00
parent 0be1927747
commit 14dd64b17a
4 changed files with 18 additions and 15 deletions
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13
src/KSPACE/pppm.cpp
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@ -680,9 +680,10 @@ void PPPM::compute(int eflag, int vflag)
// invoke allocate_peratom() if needed for first time
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = eflag_global = vflag_global = eflag_atom = vflag_atom = 0;
else evflag = evflag_atom = eflag_global = vflag_global =
eflag_atom = vflag_atom = 0;
if (!peratom_allocate_flag && (eflag_atom || vflag_atom)) {
if (evflag_atom && !peratom_allocate_flag) {
allocate_peratom();
peratom_allocate_flag = 1;
}
@ -729,7 +730,7 @@ void PPPM::compute(int eflag, int vflag)
// extra per-atom energy/virial communication
if (eflag_atom || vflag_atom) fillbrick_peratom();
if (evflag_atom) fillbrick_peratom();
// calculate the force on my particles
@ -737,7 +738,7 @@ void PPPM::compute(int eflag, int vflag)
// extra per-atom energy/virial communication
if (eflag_atom || vflag_atom) fieldforce_peratom();
if (evflag_atom) fieldforce_peratom();
// sum global energy across procs and add in volume-dependent term
@ -765,7 +766,7 @@ void PPPM::compute(int eflag, int vflag)
// per-atom energy/virial
// energy includes self-energy correction
if (eflag_atom || vflag_atom) {
if (evflag_atom) {
double *q = atom->q;
int nlocal = atom->nlocal;
@ -1962,7 +1963,7 @@ void PPPM::poisson()
// extra FFTs for per-atom energy/virial
if (eflag_atom || vflag_atom) poisson_peratom();
if (evflag_atom) poisson_peratom();
// compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
// FFT leaves data in 3d brick decomposition