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pimdb works with NVE and conserves energy. Fixed a little bug and now the printed total energy is also conserved.

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From some reasin the primitive estimator doesn't work with Langevin :((((((
This commit is contained in:
Ofir Blumer
2025-01-21 11:57:37 +02:00
parent 002fc02b3d
commit 9fd0d09b5f
1 changed files with 5 additions and 2 deletions
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7
src/REPLICA/fix_pimdb_langevin.cpp
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@ -121,8 +121,9 @@ void FixPIMDBLangevin::spring_force() {
/* ---------------------------------------------------------------------- */
void FixPIMDBLangevin::compute_spring_energy() {
total_spring_energy = bosonic_exchange.get_potential();
se_bead = (universe->iworld == np - 1 ? total_spring_energy : 0.0);
se_bead = (universe->iworld == 0 ? bosonic_exchange.get_potential() : bosonic_exchange.get_total_spring_energy_for_bead());
MPI_Allreduce(&se_bead, &total_spring_energy, 1, MPI_DOUBLE, MPI_SUM, universe->uworld);
total_spring_energy /= universe->procs_per_world[universe->iworld];
}
/* ---------------------------------------------------------------------- */
@ -131,6 +132,8 @@ void FixPIMDBLangevin::compute_t_prim()
{
if (universe->iworld == 0)
t_prim = bosonic_exchange.prim_estimator();
else
t_prim = -bosonic_exchange.get_total_spring_energy_for_bead();
}
/* ---------------------------------------------------------------------- */