ICODE-ADC/lammps
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Merge from master

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This commit is contained in:
Stan Moore
2020-04-30 08:17:05 -06:00
parent b3a7aa6541 5c2f0ecc65
commit 88bf503451
6042 changed files with 406293 additions and 284760 deletions
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14
src/modify.cpp
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@ -50,6 +50,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
n_pre_force_respa = n_post_force_respa = n_final_integrate_respa = 0;
n_min_pre_exchange = n_min_pre_force = n_min_pre_reverse = 0;
n_min_post_force = n_min_energy = 0;
n_timeflag = -1;
fix = NULL;
fmask = NULL;
@ -526,6 +527,11 @@ void Modify::thermo_energy_atom(int nlocal, double *energy)
void Modify::post_run()
{
for (int i = 0; i < nfix; i++) fix[i]->post_run();
// must reset this to its default value, since computes may be added
// or removed between runs and with this change we will redirect any
// calls to addstep_compute() to addstep_compute_all() instead.
n_timeflag = -1;
}
/* ----------------------------------------------------------------------
@ -1323,6 +1329,14 @@ void Modify::clearstep_compute()
void Modify::addstep_compute(bigint newstep)
{
// If we are called before the first run init, n_timeflag is not yet
// initialized, thus defer to addstep_compute_all() instead
if (n_timeflag < 0) {
addstep_compute_all(newstep);
return;
}
for (int icompute = 0; icompute < n_timeflag; icompute++)
if (compute[list_timeflag[icompute]]->invoked_flag)
compute[list_timeflag[icompute]]->addstep(newstep);