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pair_pace_extrapolation.cpp:

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- remove unused variables (gamma lo/up bounds)
fix_pair.h/cpp: add modify_param method for "fix_modify pair Nevery" that updates "nevery" variable
This commit is contained in:
Yury Lysogorskiy
2022-09-02 14:49:04 +02:00
parent 93ade04269
commit 0783a0564f
4 changed files with 13 additions and 61 deletions
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57
src/ML-PACE/pair_pace_extrapolation.cpp
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@ -123,8 +123,6 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) {
double delx, dely, delz, evdwl;
double fij[3];
int *ilist, *jlist, *numneigh, **firstneigh;
double max_gamma_grade = 0;
max_gamma_grade_per_structure = 0;
ev_init(eflag, vflag);
// downwards modified by YL
@ -213,9 +211,7 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) {
// 'compute_atom' will update the `ace->e_atom` and `ace->neighbours_forces(jj, alpha)` arrays and max_gamma_grade
if (flag_compute_extrapolation_grade) {
double current_atom_gamma_grade = aceimpl->ace->max_gamma_grade;
if (max_gamma_grade < current_atom_gamma_grade) max_gamma_grade = current_atom_gamma_grade;
extrapolation_grade_gamma[i] = current_atom_gamma_grade;
extrapolation_grade_gamma[i] = aceimpl->ace->max_gamma_grade;;
}
Array2D<DOUBLE_TYPE> &neighbours_forces =
@ -264,25 +260,6 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) {
if (vflag_fdotr) virial_fdotr_compute();
// if (flag_compute_extrapolation_grade) {
// //gather together max_gamma_grade_per_structure
// MPI_Allreduce(&max_gamma_grade, &max_gamma_grade_per_structure, 1, MPI_DOUBLE, MPI_MAX, world);
//
// // TODO: check, whether to stop here or externally in LAMMPS
// // check if gamma_upper_bound is exceeded
// if (max_gamma_grade_per_structure > gamma_upper_bound) {
// if (comm->me == 0)
// error->all(FLERR,
// "Extrapolation grade is too large (gamma={:.3f} > gamma_upper_bound={:.3f}, "
// "timestep={}), stopping...\n",
// max_gamma_grade_per_structure, gamma_upper_bound, current_timestep);
//
// MPI_Barrier(world);
// MPI_Abort(world, 1); //abort properly with error code '1' if not using many processes
// exit(EXIT_FAILURE);
// }
// }
// end modifications YL
}
@ -303,41 +280,13 @@ void PairPACEExtrapolation::allocate() {
------------------------------------------------------------------------- */
void PairPACEExtrapolation::settings(int narg, char **arg) {
if (narg > 3) {
error->all(FLERR,
"Illegal pair_style command. Correct form:\n\tpair_style pace/al "
"[gamma_lower_bound] [gamma_upper_bound] [freq]");
}
if (narg > 0) {
double glb = atof(arg[0]); // gamma lower bound
if (glb < 1.0)
error->all(FLERR, "Illegal gamma_lower_bound value: it should be real number >= 1.0");
else
gamma_lower_bound = glb;
error->all(FLERR,
"Illegal pair_style command. Correct form:\n\tpair_style pace/extrapolation ");
}
if (narg > 1) {
double gub = atof(arg[1]); // gamma upper bound
if (gub < gamma_lower_bound)
error->all(
FLERR,
"Illegal gamma_upper_bound value: it should be real number >= gamma_lower_bound >= 1.0");
else
gamma_upper_bound = gub;
}
// if (narg > 2) {
// gamma_grade_eval_freq = atoi(arg[2]);
// if (gamma_grade_eval_freq < 1)
// error->all(FLERR, "Illegal gamma_grade_eval_freq value: it should be integer number >= 1");
// }
if (comm->me == 0) {
utils::logmesg(lmp, "ACE/AL version: {}.{}.{}\n", VERSION_YEAR, VERSION_MONTH, VERSION_DAY);
utils::logmesg(lmp, "Extrapolation grade thresholds (lower/upper): {}/{}\n", gamma_lower_bound,
gamma_upper_bound);
// utils::logmesg(lmp, "Extrapolation grade evaluation frequency: {}\n", gamma_grade_eval_freq);
}
}