88 lines
3.2 KiB
C++
88 lines
3.2 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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//
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// Created by Yury Lysogorskiy on 23.06.22.
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//
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#include "compute_pace.h"
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#include "pair_pace_al.h"
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#include "atom.h"
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#include "comm.h"
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#include "error.h"
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#include "force.h"
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#include "math_extra.h"
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#include "memory.h"
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#include "modify.h"
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#include "neigh_list.h"
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#include "neighbor.h"
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#include "pair.h"
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#include "update.h"
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using namespace LAMMPS_NS;
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ComputePaceAtom::ComputePaceAtom(class LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg) {
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if (narg < 3) error->all(FLERR, "Illegal compute pace/atom command");
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peratom_flag = 1;
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size_peratom_cols = 0;
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scalar_flag = 1; // compute max of gamma
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}
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ComputePaceAtom::~ComputePaceAtom() {
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}
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void ComputePaceAtom::init() {
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if (force->pair == nullptr)
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error->all(FLERR, "Compute pace/atom requires a pair style pace/al be defined");
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int count = 0;
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for (int i = 0; i < modify->ncompute; i++)
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if (strcmp(modify->compute[i]->style, "pace/atom") == 0) count++;
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if (count > 1 && comm->me == 0) error->warning(FLERR, "More than one compute pace/atom");
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pair_pace_al = force->pair_match("pace/al", 1);
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if (!pair_pace_al)
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error->all(FLERR, "Compute pace/atom requires a `pace/al` pair style");
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}
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double ComputePaceAtom::compute_scalar() {
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invoked_scalar = update->ntimestep;
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auto pair = (PairPACEActiveLearning *) pair_pace_al;
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if (invoked_scalar != pair->bevaluator_timestep) {
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// error->all(FLERR,
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// "PACE/gamma was not computed on needed timestep.\nIncrease `freq` in pair_style pace/al [gamma_lower_bound] [gamma_upper_bound] [freq] or reset timestep to 0");
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utils::logmesg(lmp,"[ComputePaceAtom::compute_scalar] Reseting timestep shift to {} and recomputing\n",invoked_scalar);
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pair->bevaluator_timestep_shift = invoked_scalar;
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pair->compute(1, 1);
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}
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scalar = pair->max_gamma_grade_per_structure;
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return scalar;
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}
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void ComputePaceAtom::compute_peratom() {
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invoked_peratom = update->ntimestep;
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auto pair = (PairPACEActiveLearning *) pair_pace_al;
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if (invoked_peratom != pair->bevaluator_timestep) {
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// error->all(FLERR,
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// "PACE/gamma was not computed on needed timestep.\nIncrease `freq` in pair_style pace/al [gamma_lower_bound] [gamma_upper_bound] [freq] or reset timestep to 0");
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utils::logmesg(lmp,"[ComputePaceAtom::compute_scalar] Reseting timestep shift to {} and recomputing\n",invoked_scalar);
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pair->bevaluator_timestep_shift = invoked_peratom;
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pair->compute(1, 1);
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}
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vector_atom = pair->extrapolation_grade_gamma;
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} |