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

src/KSPACE/ewald.cpp

@@ -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 / 

src/KSPACE/pppm.cpp

@@ -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

src/KSPACE/pppm_cg.cpp

@@ -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;
 

src/kspace.h

@@ -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;