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Fixed comm setup bug and external forces bug, still must look into if package omp needs to set external force flag to zero

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Sievers
2021-11-17 11:48:35 -08:00
parent 367c9dff05
commit 7544f1bcf8
1 changed files with 8 additions and 5 deletions
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13
src/PHONON/dynamical_matrix.cpp
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@ -78,6 +78,7 @@ void DynamicalMatrix::setup()
if (triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
domain->reset_box();
comm->setup();
if (neighbor->style) neighbor->setup_bins();
comm->exchange();
comm->borders();
@ -87,13 +88,13 @@ void DynamicalMatrix::setup()
neighbor->build(1);
// compute all forces
if (!modify->get_fix_by_id("package_omp")) external_force_clear = 1;
// if (!modify->get_fix_by_id("package_omp")) external_force_clear = 1;
eflag=0;
vflag=0;
update_force();
if (pair_compute_flag) force->pair->compute(eflag,vflag);
else if (force->pair) force->pair->compute_dummy(eflag,vflag);
// if (pair_compute_flag) force->pair->compute(eflag,vflag);
// else if (force->pair) force->pair->compute_dummy(eflag,vflag);
update->setupflag = 0;
//if all then skip communication groupmap population
@ -460,8 +461,10 @@ void DynamicalMatrix::update_force()
}
// force modifications
if (n_post_force) modify->post_force(vflag);
timer->stamp(Timer::MODIFY);
if (n_post_force) {
modify->post_force(vflag);
timer->stamp(Timer::MODIFY);
}
++ update->nsteps;
}