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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4915 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-09-30 22:28:15 +00:00
parent 653d41ec75
commit f97280116a
7 changed files with 87 additions and 34 deletions
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26
src/min.cpp
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@ -347,12 +347,9 @@ void Min::setup_minimal(int flag)
/* ----------------------------------------------------------------------
perform minimization, calling iterate() for N steps
complete = 1 if caller wants to force N iterations (in every replica)
minimize command and PRD call with complete = 0
NEB calls with complete = 1
------------------------------------------------------------------------- */
void Min::run(int n, int complete)
void Min::run(int n)
{
// minimizer iterations
@ -360,24 +357,7 @@ void Min::run(int n, int complete)
stop_condition = iterate(n);
stopstr = stopstrings(stop_condition);
// if early exit from iterate loop and complete flag set
// perform remaining dummy iterations
if (stop_condition && complete) {
int ntimestep;
while (niter - iter_start < n) {
ntimestep = ++update->ntimestep;
niter++;
ecurrent = energy_force(0);
if (output->next == ntimestep) {
timer->stamp();
output->write(ntimestep);
timer->stamp(TIME_OUTPUT);
}
}
}
// if early exit from iterate loop and complete flag not set
// if early exit from iterate loop:
// set update->nsteps to niter for Finish stats to print
// set output->next values to this timestep
// call energy_force() to insure vflag is set when forces computed
@ -385,7 +365,7 @@ void Min::run(int n, int complete)
// add ntimestep to all computes that store invocation times
// since are hardwiring call to thermo/dumps and computes may not be ready
if (stop_condition && !complete) {
if (stop_condition) {
update->nsteps = niter;
if (update->restrict_output == 0) {