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compute_pace.cpp: add scalar max gamma per structure (extracted from MPI-managed pair pace)

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pair_pace_al.h/cpp:
- add Compute *computePaceAtom
-add max_gamma_grade_per_structure
- use nlocal for size of per-atom extrapolation_grade_gamma[]
- bugfix with using current_atom_gamma_grade
This commit is contained in:
Yury Lysogorskiy
2022-06-24 12:51:51 +02:00
parent 3e4c6580ec
commit edf40edfd9
3 changed files with 51 additions and 30 deletions
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8
src/ML-PACE/compute_pace.cpp
View File

@ -58,7 +58,9 @@ void ComputePaceAtom::init() {
void ComputePaceAtom::compute_peratom() {
invoked_peratom = update->ntimestep;
vector_atom = ((PairPACEActiveLearning *) pair_pace_al)->extrapolation_grade_gamma;
auto pair = (PairPACEActiveLearning *) pair_pace_al;
if (invoked_peratom != pair->bevaluator_timestep)
error->all(FLERR, "PACE/gamma was not computed on needed timestep");
vector_atom = pair->extrapolation_grade_gamma;
scalar = pair->max_gamma_grade_per_structure;
}

68
src/ML-PACE/pair_pace_al.cpp
View File

@ -38,6 +38,7 @@ Copyright 2022 Yury Lysogorskiy^1, Anton Bochkarev^1, Matous Mrovec^1, Ralf Drau
#include "memory.h"
#include "error.h"
#include "update.h"
#include "modify.h"
#include "math_const.h"
@ -46,19 +47,21 @@ Copyright 2022 Yury Lysogorskiy^1, Anton Bochkarev^1, Matous Mrovec^1, Ralf Drau
#include "ace_b_basis.h"
#include "ace_recursive.h"
#include "ace_version.h"
#include "compute_pace.h"
namespace LAMMPS_NS {
struct ACEALImpl {
ACEALImpl() : basis_set(nullptr), ace(nullptr), ctilde_basis_set(nullptr), rec_ace(nullptr) {}
~ACEALImpl()
{
~ACEALImpl() {
delete basis_set;
delete ace;
}
ACEBBasisSet *basis_set;
ACEBEvaluator* ace;
ACEBEvaluator *ace;
ACECTildeBasisSet *ctilde_basis_set;
ACERecursiveEvaluator* rec_ace;
ACERecursiveEvaluator *rec_ace;
};
} // namespace LAMMPS_NS
@ -152,8 +155,8 @@ void PairPACEActiveLearning::compute(int eflag, int vflag) {
double delx, dely, delz, evdwl;
double fij[3];
int *ilist, *jlist, *numneigh, **firstneigh;
double gamma_grade = 0;
per_structure_gamma_grade = 0;
double max_gamma_grade = 0;
max_gamma_grade_per_structure = 0;
ev_init(eflag, vflag);
// downwards modified by YL
@ -188,13 +191,12 @@ void PairPACEActiveLearning::compute(int eflag, int vflag) {
error->all(FLERR, str);
}
if (atom->natoms > natoms) {
//grow extrapolation_grade_gamma array, that store per-atom extrapolation grades
if (atom->nlocal > natoms) {
memory->destroy(extrapolation_grade_gamma);
natoms = atom->natoms;
natoms = atom->nlocal;
memory->create(extrapolation_grade_gamma, natoms, "pace/atom:gamma");
}
// Aidan Thompson told RD (26 July 2019) that practically always holds:
// inum = nlocal
// i = ilist(ii) < inum
@ -254,10 +256,10 @@ void PairPACEActiveLearning::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 (is_bevaluator) {
if (gamma_grade < aceimpl->ace->max_gamma_grade)
gamma_grade = aceimpl->ace->max_gamma_grade;
extrapolation_grade_gamma[i] = gamma_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;
}
Array2D<DOUBLE_TYPE> &neighbours_forces = (is_bevaluator ? aceimpl->ace->neighbours_forces
@ -307,13 +309,13 @@ void PairPACEActiveLearning::compute(int eflag, int vflag) {
//TODO: check correctness of MPI usage, maybe use comm->me==0 instead ?
if (is_bevaluator) {
//gather together per_structure_gamma_grade
MPI_Allreduce(&gamma_grade, &per_structure_gamma_grade, 1, MPI_DOUBLE, MPI_MAX, world);
//gather together max_gamma_grade_per_structure
MPI_Allreduce(&max_gamma_grade, &max_gamma_grade_per_structure, 1, MPI_DOUBLE, MPI_MAX, world);
int mpi_rank;
MPI_Comm_rank(world, &mpi_rank);
if (per_structure_gamma_grade > gamma_upper_bound) {
if (mpi_rank == 0) dump_extrapolation_grade(update->ntimestep, per_structure_gamma_grade);
if (max_gamma_grade_per_structure > gamma_upper_bound) {
if (mpi_rank == 0) dump_extrapolation_grade(update->ntimestep, max_gamma_grade_per_structure);
dump->write();
MPI_Barrier(world);
@ -323,8 +325,8 @@ void PairPACEActiveLearning::compute(int eflag, int vflag) {
MPI_Abort(world, 1); //abort properly with error code '1' if not using 4 processes
exit(EXIT_FAILURE);
} else if (per_structure_gamma_grade > gamma_lower_bound) {
if (mpi_rank == 0) dump_extrapolation_grade(update->ntimestep, per_structure_gamma_grade);
} else if (max_gamma_grade_per_structure > gamma_lower_bound) {
if (mpi_rank == 0) dump_extrapolation_grade(update->ntimestep, max_gamma_grade_per_structure);
dump->write();
}
}
@ -489,12 +491,27 @@ void PairPACEActiveLearning::coeff(int narg, char **arg) {
for (int j = i; j <= n; j++)
scale[i][j] = 1.0;
// prepare compute gamma
if (!computePaceAtom) {
// compute pace all pace/atom
char **computeargs = new char *[3];
computeargs[0] = (char *) "pace_gamma"; //name
computeargs[1] = (char *) "all"; // atoms group
computeargs[2] = (char *) "pace/atom"; //compute style
computePaceAtom = new ComputePaceAtom(lmp, 3, computeargs);
computePaceAtom->init();
// mimic behaviour from Modify::add_compute
modify->compute[modify->ncompute] = computePaceAtom;
//TODO: modify->compute_list is protected!!!
// modify->compute_list = std::vector<Compute *>(modify->compute, modify->compute + modify->ncompute + 1);
modify->ncompute++;
}
// prepare dump class
if (!dump) {
// dump WRITE_DUMP all cfg 10 dump.snap.*.cfg mass type xs ys zs
// dump WRITE_DUMP all custom freq extrapolation.dat id type mass x y z
char **dumpargs = new char *[11];
dumpargs[0] = (char *) "WRITE_DUMP"; // dump id
// dump pace all custom freq extrapolation.dat id type mass x y z
char **dumpargs = new char *[12];
dumpargs[0] = (char *) "pace"; // dump id
dumpargs[1] = (char *) "all"; // group
dumpargs[2] = (char *) "custom"; // dump style
dumpargs[3] = (char *) "1"; // dump frequency
@ -505,7 +522,8 @@ void PairPACEActiveLearning::coeff(int narg, char **arg) {
dumpargs[8] = (char *) "x";
dumpargs[9] = (char *) "y";
dumpargs[10] = (char *) "z";
dump = new DumpCustom(lmp, 11, dumpargs);
dumpargs[11] = (char *) "c_pace_gamma";
dump = new DumpCustom(lmp, 12, dumpargs);
dump->init();
// dump_modify WRITE_DUMP element X Y Z

5
src/ML-PACE/pair_pace_al.h
View File

@ -60,11 +60,12 @@ namespace LAMMPS_NS {
int gamma_grade_eval_freq = 1;
DumpCustom *dump = nullptr;
Compute *computePaceAtom = nullptr;
int natoms; //total number of atoms
double gamma_lower_bound = 1.5;
double gamma_upper_bound = 10;
double per_structure_gamma_grade = 0;
double max_gamma_grade_per_structure = 0;
virtual void allocate();
@ -74,7 +75,7 @@ namespace LAMMPS_NS {
double rcutmax; // max cutoff for all elements
int nelements; // # of unique elements
int bevaluator_timestep; // timestep, on which gamma grade were computed
double *extrapolation_grade_gamma; //per-atom gamma value
double **scale;