134 lines
4.0 KiB
C++
134 lines
4.0 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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#include "compute_pe_mol_tally.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 "group.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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/* ---------------------------------------------------------------------- */
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ComputePEMolTally::ComputePEMolTally(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
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{
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if (narg < 4) error->all(FLERR, "Illegal compute pe/mol/tally command");
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igroup2 = group->find(arg[3]);
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if (igroup2 == -1) error->all(FLERR, "Could not find compute pe/mol/tally second group ID");
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groupbit2 = group->bitmask[igroup2];
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vector_flag = 1;
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size_vector = 4;
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timeflag = 1;
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extvector = 1;
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peflag = 1; // we need Pair::ev_tally() to be run
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did_setup = invoked_vector = -1;
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vector = new double[size_vector];
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}
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/* ---------------------------------------------------------------------- */
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ComputePEMolTally::~ComputePEMolTally()
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{
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if (force && force->pair) force->pair->del_tally_callback(this);
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delete[] vector;
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}
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/* ---------------------------------------------------------------------- */
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void ComputePEMolTally::init()
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{
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if (force->pair == nullptr)
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error->all(FLERR, "Trying to use compute pe/mol/tally without pair style");
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else
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force->pair->add_tally_callback(this);
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if (atom->molecule_flag == 0) error->all(FLERR, "Compute pe/mol/tally requires molecule IDs");
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if (comm->me == 0) {
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if (force->pair->single_enable == 0 || force->pair->manybody_flag)
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error->warning(FLERR, "Compute pe/mol/tally used with incompatible pair style");
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if (force->bond || force->angle || force->dihedral || force->improper || force->kspace)
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error->warning(FLERR, "Compute pe/mol/tally only called from pair style");
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}
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did_setup = -1;
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}
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/* ---------------------------------------------------------------------- */
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void ComputePEMolTally::pair_setup_callback(int, int)
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{
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// run setup only once per time step.
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// we may be called from multiple pair styles
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if (did_setup == update->ntimestep) return;
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etotal[0] = etotal[1] = etotal[2] = etotal[3] = 0.0;
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did_setup = update->ntimestep;
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}
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/* ---------------------------------------------------------------------- */
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void ComputePEMolTally::pair_tally_callback(int i, int j, int nlocal, int newton, double evdwl,
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double ecoul, double, double, double, double)
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{
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const int *const mask = atom->mask;
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const tagint *const molid = atom->molecule;
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if (((mask[i] & groupbit) && (mask[j] & groupbit2)) ||
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((mask[i] & groupbit2) && (mask[j] & groupbit))) {
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evdwl *= 0.5;
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ecoul *= 0.5;
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if (newton || i < nlocal) {
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if (molid[i] == molid[j]) {
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etotal[0] += evdwl;
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etotal[1] += ecoul;
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} else {
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etotal[2] += evdwl;
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etotal[3] += ecoul;
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}
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}
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if (newton || j < nlocal) {
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if (molid[i] == molid[j]) {
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etotal[0] += evdwl;
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etotal[1] += ecoul;
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} else {
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etotal[2] += evdwl;
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etotal[3] += ecoul;
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}
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void ComputePEMolTally::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if ((did_setup != invoked_vector) || (update->eflag_global != invoked_vector))
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error->all(FLERR, "Energy was not tallied on needed timestep");
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// sum accumulated energies across procs
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MPI_Allreduce(etotal, vector, size_vector, MPI_DOUBLE, MPI_SUM, world);
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}
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