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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13937 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-08-28 20:00:56 +00:00
parent 962dd0da74
commit ce59e32d1c
189 changed files with 1526 additions and 587 deletions
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8
src/REPLICA/neb.cpp
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@ -232,7 +232,7 @@ void NEB::run()
// damped dynamic min styles insure all replicas converge together
timer->init();
timer->barrier_start(TIME_LOOP);
timer->barrier_start();
while (update->minimize->niter < n1steps) {
update->minimize->run(nevery);
@ -240,7 +240,7 @@ void NEB::run()
if (update->minimize->stop_condition) break;
}
timer->barrier_stop(TIME_LOOP);
timer->barrier_stop();
update->minimize->cleanup();
@ -302,7 +302,7 @@ void NEB::run()
// damped dynamic min styles insure all replicas converge together
timer->init();
timer->barrier_start(TIME_LOOP);
timer->barrier_start();
while (update->minimize->niter < n2steps) {
update->minimize->run(nevery);
@ -310,7 +310,7 @@ void NEB::run()
if (update->minimize->stop_condition) break;
}
timer->barrier_stop(TIME_LOOP);
timer->barrier_stop();
update->minimize->cleanup();