git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1217 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/fix_ave_atom.cpp

@@ -89,8 +89,8 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
     nvalid -= (nrepeat-1)*nevery;
   if (nvalid < update->ntimestep) nvalid += peratom_freq;
 
-  // must set timestep for all computes that store invocation times
+  // set timestep for all computes that store invocation times
-  // since don't know a priori which are invoked by this fix
+  //   since don't know a priori which are invoked by this fix
   // once in end_of_step() can just set timestep for ones actually invoked
 
   for (int i = 0; i < modify->ncompute; i++)

src/fix_ave_spatial.cpp

@@ -239,8 +239,8 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
     nvalid -= (nrepeat-1)*nevery;
   if (nvalid < update->ntimestep) nvalid += nfreq;
 
-  // must set timestep for all computes that store invocation times
+  // set timestep for all computes that store invocation times
-  // since don't know a priori which are invoked by this fix
+  //   since don't know a priori which are invoked by this fix
   // once in end_of_step() can just set timestep for ones actually invoked
 
   if (which == COMPUTE)

src/fix_ave_time.cpp

@@ -198,8 +198,8 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
     nvalid -= (nrepeat-1)*nevery;
   if (nvalid < update->ntimestep) nvalid += nfreq;
 
-  // must set timestep for all computes that store invocation times
+  // set timestep for all computes that store invocation times
-  // since don't know a priori which are invoked by this fix
+  //   since don't know a priori which are invoked by this fix
   // once in end_of_step() can just set timestep for ones actually invoked
 
   for (int i = 0; i < modify->ncompute; i++)

src/min_cg.cpp

@@ -164,17 +164,25 @@ void MinCG::run()
   // account for early exit from iterate loop due to convergence
   // set niter/nsteps for Finish stats to print
   // set output->next values to this timestep
+  // set timestep for all computes that store invocation times
+  //   since don't know a priori which are invoked by thermo and dumps
   // call eng_force to insure vflag is set when forces computed
   // output->write does final output for thermo, dump, restart files
 
   if (niter < update->nsteps) {
     niter++;
     update->nsteps = niter;
+
     for (int idump = 0; idump < output->ndump; idump++)
       output->next_dump[idump] = update->ntimestep;
     output->next_dump_any = update->ntimestep;
     if (output->restart_every) output->next_restart = update->ntimestep;
     output->next_thermo = update->ntimestep;
+
+    for (int i = 0; i < modify->ncompute; i++)
+      if (modify->compute[i]->timeflag)
+	modify->compute[i]->add_step(update->ntimestep);
+
     int ntmp;
     double *xtmp,*htmp,etmp;
     eng_force(&ntmp,&xtmp,&htmp,&etmp);

src/output.cpp

@@ -136,10 +136,10 @@ void Output::setup(int flag)
 
   if (ndump) {
     for (int idump = 0; idump < ndump; idump++) {
+      if (strcmp(dump[idump]->style,"custom") == 0)
+	modify->clearstep_compute();
       if (ntimestep % dump_every[idump] == 0 && 
 	  last_dump[idump] != ntimestep) {
-        if (strcmp(dump[idump]->style,"custom") == 0)
-          modify->clearstep_compute();
 	dump[idump]->write();
 	last_dump[idump] = ntimestep;
       }