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Updated dynamical matrix command to work with intel potentials

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Sievers
2021-11-04 11:35:31 -07:00
parent b86a3a5d6b
commit 0909b4da92
1 changed files with 18 additions and 7 deletions
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25
src/PHONON/dynamical_matrix.cpp
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@ -22,6 +22,7 @@
#include "atom.h"
#include "bond.h"
#include "comm.h"
#include "compute.h"
#include "dihedral.h"
#include "domain.h"
#include "error.h"
@ -48,7 +49,7 @@ enum{REGULAR,ESKM};
DynamicalMatrix::DynamicalMatrix(LAMMPS *lmp) : Command(lmp), fp(nullptr)
{
external_force_clear = 1;
external_force_clear = 0;
}
/* ---------------------------------------------------------------------- */
@ -77,7 +78,6 @@ 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();
@ -87,12 +87,14 @@ void DynamicalMatrix::setup()
neighbor->build(1);
// compute all forces
external_force_clear = 0;
int ifix = modify->find_fix("package_omp");
if (ifix >= 0) external_force_clear = 1;
eflag=0;
vflag=0;
update_force();
modify->setup(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
@ -248,8 +250,6 @@ void DynamicalMatrix::openfile(const char *filename)
if (!fp) error->one(FLERR,"Cannot open dynmat file: {}", utils::getsyserror());
}
if (fp == nullptr) error->one(FLERR,"Cannot open dump file");
file_opened = 1;
}
@ -425,9 +425,17 @@ void DynamicalMatrix::displace_atom(int local_idx, int direction, int magnitude)
void DynamicalMatrix::update_force()
{
neighbor->decide(); // needed for intel potentials to work
force_clear();
int n_pre_force = modify->n_pre_force;
int n_pre_reverse = modify->n_pre_reverse;
int n_post_force = modify->n_post_force;
if (n_pre_force) {
modify->pre_force(vflag);
timer->stamp(Timer::MODIFY);
}
if (pair_compute_flag) {
force->pair->compute(eflag,vflag);
timer->stamp(Timer::PAIR);
@ -443,11 +451,14 @@ void DynamicalMatrix::update_force()
force->kspace->compute(eflag,vflag);
timer->stamp(Timer::KSPACE);
}
if (n_pre_reverse) {
modify->pre_reverse(eflag,vflag);
timer->stamp(Timer::MODIFY);
}
if (force->newton) {
comm->reverse_comm();
timer->stamp(Timer::COMM);
}
// force modifications
if (n_post_force) modify->post_force(vflag);