ICODE-ADC/lammps
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Merge remote-tracking branch 'upstream/master'

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This commit is contained in:
jguenole
2018-03-21 18:06:06 +01:00
parent 00bbe7c612 f6c76e04b8
commit f586d7c197
3240 changed files with 309844 additions and 92365 deletions
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13
src/min.cpp
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@ -266,7 +266,8 @@ void Min::setup(int flag)
domain->image_check();
domain->box_too_small_check();
modify->setup_pre_neighbor();
neighbor->build();
neighbor->build(1);
modify->setup_post_neighbor();
neighbor->ncalls = 0;
// remove these restriction eventually
@ -365,7 +366,8 @@ void Min::setup_minimal(int flag)
domain->image_check();
domain->box_too_small_check();
modify->setup_pre_neighbor();
neighbor->build();
neighbor->build(1);
modify->setup_post_neighbor();
neighbor->ncalls = 0;
}
@ -528,12 +530,15 @@ double Min::energy_force(int resetflag)
if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
timer->stamp(Timer::COMM);
if (modify->n_min_pre_neighbor) {
timer->stamp();
modify->min_pre_neighbor();
timer->stamp(Timer::MODIFY);
}
neighbor->build();
neighbor->build(1);
timer->stamp(Timer::NEIGH);
if (modify->n_min_post_neighbor) {
modify->min_post_neighbor();
timer->stamp(Timer::MODIFY);
}
}
ev_set(update->ntimestep);