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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-06-17 23:48:15 +00:00
parent b161fbb52a
commit d55f968432
112 changed files with 1525 additions and 1350 deletions
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10
src/run.cpp
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@ -42,6 +42,9 @@ void Run::command(int narg, char **arg)
if (domain->box_exist == 0)
error->all(FLERR,"Run command before simulation box is defined");
// ignore run command, if walltime limit was already reached
if (timer->is_timeout()) return;
bigint nsteps_input = force->bnumeric(FLERR,arg[0]);
// parse optional args
@ -130,6 +133,9 @@ void Run::command(int narg, char **arg)
error->all(FLERR,"Run command stop value is before end of run");
}
if (!preflag && strstr(update->integrate_style,"respa"))
error->all(FLERR,"Run flag 'pre no' not compatible with r-RESPA");
// if nevery, make copies of arg strings that are commands
// required because re-parsing commands via input->one() will wipe out args
@ -152,6 +158,7 @@ void Run::command(int narg, char **arg)
// if post, do full Finish, else just print time
update->whichflag = 1;
timer->init_timeout();
if (nevery == 0) {
update->nsteps = nsteps;
@ -190,6 +197,9 @@ void Run::command(int narg, char **arg)
int iter = 0;
int nleft = nsteps;
while (nleft > 0 || iter == 0) {
if (timer->is_timeout()) break;
timer->init_timeout();
nsteps = MIN(nleft,nevery);
update->nsteps = nsteps;