git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2051 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/GRANULAR/pair_gran_hertzian.cpp

@@ -32,6 +32,7 @@ using namespace LAMMPS_NS;
 
 PairGranHertzian::PairGranHertzian(LAMMPS *lmp) : PairGranHistory(lmp)
 {
+  no_virial_compute = 1;
   history = 1;
 }
 

src/GRANULAR/pair_gran_history.cpp

@@ -46,6 +46,7 @@ using namespace LAMMPS_NS;
 PairGranHistory::PairGranHistory(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;
+  no_virial_compute = 1;
   history = 1;
   fix_history = NULL;
 }

src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp

@@ -54,6 +54,7 @@ PairLJCutCoulLongTIP4P::PairLJCutCoulLongTIP4P(LAMMPS *lmp) :
   PairLJCutCoulLong(lmp)
 {
   single_enable = 0;
+  no_virial_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -75,7 +76,7 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
   float rsq;
   int *int_rsq = (int *) &rsq;
 
-  // if vflag_global = 2, reset vflag as if vflag_global = 1
+  // if global component of incoming vflag = 2, reset vflag as if it were 1
   // necessary since TIP4P cannot compute virial as F dot r
   // due to find_M() finding bonded H atoms which are not near O atom
   

src/finish.cpp

@@ -256,14 +256,11 @@ void Finish::end(int flag)
     if (me == 0) {
       if (screen) {
 	fprintf(screen,"FFT time (%% of Kspce) = %g (%g)\n",time3d,fraction);
-	fprintf(screen,"FFT Gflps 3d 1d-only = %g %g\n",flop3,flop1);
+	fprintf(screen,"FFT Gflps 3d (1d only) = %g %g\n",flop3,flop1);
       }
       if (logfile) {
-	fprintf(logfile,"FFT time (%% of Kspce) = %g (%g)\n",
-		time3d,time3d/time_kspace*100.0);
-	fprintf(logfile,"FFT Gflps 3d 1d-only = %g %g\n",
-		nflops/1.0e9/(time3d/4.0/nsteps),
-		nflops/1.0e9/(time1d/4.0/nsteps));
+	fprintf(logfile,"FFT time (%% of Kspce) = %g (%g)\n",time3d,fraction);
+	fprintf(logfile,"FFT Gflps 3d (1d only) = %g %g\n",flop3,flop1);
       }
     }
   }

src/pair.cpp

@@ -55,6 +55,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   single_enable = 1;
   respa_enable = 0;
   one_coeff = 0;
+  no_virial_compute = 0;
 
   // pair_modify settings
 

src/pair.h

@@ -37,6 +37,7 @@ class Pair : protected Pointers {
   int single_enable;             // 1 if single() routine exists
   int respa_enable;              // 1 if inner/middle/outer rRESPA routines
   int one_coeff;                 // 1 if allows only one coeff * * call
+  int no_virial_compute;         // 1 if does not invoke virial_compute()
 
   int tail_flag;                 // pair_modify flag for LJ tail correction
   double etail,ptail;            // energy/pressure tail corrections

src/pair_hybrid.cpp

@@ -59,12 +59,11 @@ PairHybrid::~PairHybrid()
 /* ----------------------------------------------------------------------
   call each sub-style's compute function
   accumulate sub-style global/peratom energy/virial in hybrid
-  for vflag = 1:
+  for global vflag = 1:
     each sub-style computes own virial[6]
     sum sub-style virial[6] to hybrid's virial[6]
-  for vflag = 2:
-    call sub-style compute() with vflag % 2
-      to prevent sub-style from calling virial_compute()
+  for global vflag = 2:
+    call sub-style with adjusted vflag to prevent it calling virial_compute()
     hybrid calls virial_compute() on final accumulated f
 ------------------------------------------------------------------------- */
 
@@ -72,18 +71,22 @@ void PairHybrid::compute(int eflag, int vflag)
 {
   int i,j,m,n;
 
+  // if no_virial_compute is set and global component of incoming vflag = 2,
+  // reset vflag as if it were 1
+  // necessary since one or more sub-styles cannot compute virial as F dot r
+  
+  if (no_virial_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4;
+
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = 0;
 
-  // don't allow substyle to invoke virial_compute()
-  // if vflag has that setting, change vflag passed to substyle
-  // preserve vflag_atom option in what is passed to substyle
+  // check if global component of incoming vflag = 2
+  // if so, reset vflag passed to substyle as if it were 0
+  // necessary so substyle will not invoke virial_compute()
 
   int vflag_substyle;
-  int vflag_global_substyle = vflag % 4;
-  if (vflag_global_substyle == 2) {
-    vflag_substyle = vflag/4 * 4;
-  } else vflag_substyle = vflag;
+  if (vflag % 4 == 2) vflag_substyle = vflag/4 * 4;
+  else vflag_substyle = vflag;
 
   for (m = 0; m < nstyles; m++) {
     styles[m]->compute(eflag,vflag_substyle);
@@ -92,8 +95,9 @@ void PairHybrid::compute(int eflag, int vflag)
       eng_vdwl += styles[m]->eng_vdwl;
       eng_coul += styles[m]->eng_coul;
     }
-    if (vflag_global)
+    if (vflag_global) {
       for (n = 0; n < 6; n++) virial[n] += styles[m]->virial[n];
+    }
     if (eflag_atom) {
       n = atom->nlocal;
       if (force->newton_pair) n += atom->nghost;
@@ -238,11 +242,14 @@ void PairHybrid::settings(int narg, char **arg)
 
   // single_enable = 0 if any sub-style = 0
   // respa_enable = 1 if any sub-style is set
+  // no_virial_compute = 1 if any sub-style is set
 
   for (m = 0; m < nstyles; m++)
     if (styles[m]->single_enable == 0) single_enable = 0;
   for (m = 0; m < nstyles; m++)
     if (styles[m]->respa_enable) respa_enable = 1;
+  for (m = 0; m < nstyles; m++)
+    if (styles[m]->no_virial_compute) no_virial_compute = 1;
 }
 
 /* ----------------------------------------------------------------------