141 lines
3.8 KiB
C++
141 lines
3.8 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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LAMMPS development team: developers@lammps.org
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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_pair.h"
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#include "error.h"
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#include "force.h"
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#include "pair.h"
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#include "update.h"
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#include <cctype>
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#include <cstring>
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using namespace LAMMPS_NS;
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enum { EPAIR, EVDWL, ECOUL };
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/* ---------------------------------------------------------------------- */
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ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg), pstyle(nullptr), pair(nullptr), one(nullptr)
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{
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if (narg < 4) utils::missing_cmd_args(FLERR, "compute pair", error);
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scalar_flag = 1;
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extscalar = 1;
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peflag = 1;
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timeflag = 1;
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// copy with suffix so we can later chop it off, if needed
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if (lmp->suffix)
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pstyle = utils::strdup(fmt::format("{}/{}", arg[3], lmp->suffix));
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else
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pstyle = utils::strdup(arg[3]);
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int iarg = 4;
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nsub = 0;
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evalue = EPAIR;
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if (narg > iarg) {
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if (isdigit(arg[iarg][0])) {
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nsub = utils::inumeric(FLERR, arg[iarg], false, lmp);
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++iarg;
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if (nsub <= 0) error->all(FLERR, "Illegal compute pair command");
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}
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}
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if (narg > iarg) {
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if (strcmp(arg[iarg], "epair") == 0)
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evalue = EPAIR;
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else if (strcmp(arg[iarg], "evdwl") == 0)
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evalue = EVDWL;
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else if (strcmp(arg[iarg], "ecoul") == 0)
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evalue = ECOUL;
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else
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error->all(FLERR, "Unknown compute pair keyword {}", arg[iarg]);
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++iarg;
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}
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// check if pair style with and without suffix exists
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pair = force->pair_match(pstyle, 1, nsub);
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if (!pair && lmp->suffix) {
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pstyle[strlen(pstyle) - strlen(lmp->suffix) - 1] = '\0';
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pair = force->pair_match(pstyle, 1, nsub);
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}
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if (!pair) error->all(FLERR, "Unused pair style {} in compute pair command", pstyle);
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npair = pair->nextra;
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if (npair) {
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vector_flag = 1;
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size_vector = npair;
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extvector = 1;
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one = new double[npair];
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vector = new double[npair];
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} else
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one = vector = nullptr;
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}
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/* ---------------------------------------------------------------------- */
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ComputePair::~ComputePair()
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{
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delete[] pstyle;
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delete[] one;
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delete[] vector;
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}
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/* ---------------------------------------------------------------------- */
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void ComputePair::init()
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{
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// recheck for pair style in case it has been deleted
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pair = force->pair_match(pstyle, 1, nsub);
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if (!pair) error->all(FLERR, "Unrecognized pair style {} in compute pair command", pstyle);
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}
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/* ---------------------------------------------------------------------- */
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double ComputePair::compute_scalar()
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{
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invoked_scalar = update->ntimestep;
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if (update->eflag_global != invoked_scalar)
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error->all(FLERR, "Energy was not tallied on needed timestep");
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double eng;
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if (evalue == EPAIR)
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eng = pair->eng_vdwl + pair->eng_coul;
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else if (evalue == EVDWL)
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eng = pair->eng_vdwl;
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else if (evalue == ECOUL)
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eng = pair->eng_coul;
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MPI_Allreduce(&eng, &scalar, 1, MPI_DOUBLE, MPI_SUM, world);
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return scalar;
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}
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/* ---------------------------------------------------------------------- */
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void ComputePair::compute_vector()
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{
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invoked_vector = update->ntimestep;
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if (update->eflag_global != invoked_vector)
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error->all(FLERR, "Energy was not tallied on needed timestep");
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for (int i = 0; i < npair; i++) one[i] = pair->pvector[i];
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MPI_Allreduce(one, vector, npair, MPI_DOUBLE, MPI_SUM, world);
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}
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