ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

pair_pace_extrapolation.cpp:

Browse Source 
- bugfix with extracting "gamma_flag"
- ACEALImpl: delete all pointers (both Ctilde and B-basis)
This commit is contained in:
Yury Lysogorskiy
2022-09-01 12:58:15 +02:00
parent e12e008d55
commit 93ade04269
1 changed files with 28 additions and 24 deletions
Download Patch File Download Diff File Expand all files Collapse all files

52
src/ML-PACE/pair_pace_extrapolation.cpp
View File

@ -53,6 +53,9 @@ namespace LAMMPS_NS {
~ACEALImpl() {
delete basis_set;
delete ace;
delete ctilde_basis_set;
delete rec_ace;
}
ACEBBasisSet *basis_set;
@ -154,11 +157,14 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) {
// So this check and error effectively disallows use with pair style hybrid.
if (inum != nlocal) { error->all(FLERR, "inum: {} nlocal: {} are different", inum, nlocal); }
//grow extrapolation_grade_gamma array, that store per-atom extrapolation grades
if (atom->nlocal > nmax) {
//if flag_compute_extrapolation_grade at this iteration then
// grow extrapolation_grade_gamma array, that store per-atom extrapolation grades
if (flag_compute_extrapolation_grade && atom->nlocal > nmax) {
memory->destroy(extrapolation_grade_gamma);
nmax = atom->nlocal;
memory->create(extrapolation_grade_gamma, nmax, "pace/atom:gamma");
//zeroify array
memset(extrapolation_grade_gamma, 0, nmax * sizeof(*extrapolation_grade_gamma));
}
//determine the maximum number of neighbours
@ -171,8 +177,6 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) {
if (jnum > max_jnum) max_jnum = jnum;
}
bigint current_timestep = update->ntimestep;
// flag_compute_extrapolation_grade = (current_timestep - bevaluator_timestep_shift) % gamma_grade_eval_freq == 0;
if (flag_compute_extrapolation_grade)
aceimpl->ace->resize_neighbours_cache(max_jnum);
@ -211,7 +215,6 @@ void PairPACEExtrapolation::compute(int eflag, int vflag) {
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;
// bevaluator_timestep = current_timestep;
extrapolation_grade_gamma[i] = current_atom_gamma_grade;
}
@ -261,24 +264,24 @@ 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);
}
}
// 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
}
@ -467,7 +470,8 @@ double PairPACEExtrapolation::init_one(int i, int j) {
void *PairPACEExtrapolation::extract(const char *str, int &dim) {
//check if str=="gamma_flag" then compute extrapolation grades on this iteration
dim = 0;
if (strcmp(str, "gamma_flag")) return (void *) &flag_compute_extrapolation_grade;
if (strcmp(str, "gamma_flag")==0)
return (void *) &flag_compute_extrapolation_grade;
dim = 2;
if (strcmp(str, "scale") == 0) return (void *) scale;