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

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sjplimp
2007-12-05 20:57:47 +00:00
parent 6041bbed96
commit 0bb3fd9b06
5 changed files with 16 additions and 8 deletions
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8
src/min_cg.cpp
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@ -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);