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we must defer to Modify::addstep_compute_all() if Modify::addstep_compute() if n_timeflag has not been set

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Axel Kohlmeyer
2020-02-11 00:06:41 -05:00
parent ec3e687b0c
commit 23b7adc9b2
1 changed files with 9 additions and 0 deletions
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9
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;
@ -1283,6 +1284,14 @@ 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);