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

This commit is contained in:
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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7
src/KSPACE/ewald.cpp
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@ -216,7 +216,8 @@ void Ewald::compute(int eflag, int vflag)
// set energy/virial flags
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;
// extend size of per-atom arrays if necessary
@ -270,7 +271,7 @@ void Ewald::compute(int eflag, int vflag)
ek[i][1] += partial*eg[k][1];
ek[i][2] += partial*eg[k][2];
if (eflag_atom || vflag_atom) {
if (evflag_atom) {
partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];
if (eflag_atom) eatom[i] += q[i]*ug[k]*partial_peratom;
if (vflag_atom)
@ -315,7 +316,7 @@ void Ewald::compute(int eflag, int vflag)
// per-atom energy/virial
// energy includes self-energy correction
if (eflag_atom || vflag_atom) {
if (evflag_atom) {
if (eflag_atom) {
for (i = 0; i < nlocal; i++) {
eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /

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

11
src/KSPACE/pppm_cg.cpp
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@ -77,9 +77,10 @@ void PPPMCG::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;
}
@ -179,7 +180,7 @@ void PPPMCG::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
@ -187,7 +188,7 @@ void PPPMCG::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
@ -215,7 +216,7 @@ void PPPMCG::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;

2
src/kspace.h
View File

@ -46,7 +46,7 @@ class KSpace : protected Pointers {
double scale;
double slab_volfactor;
int evflag;
int evflag,evflag_atom;
int eflag_either,eflag_global,eflag_atom;
int vflag_either,vflag_global,vflag_atom;
int maxeatom,maxvatom;