113 lines
3.4 KiB
C++
113 lines
3.4 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_pe.h"
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#include "angle.h"
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#include "atom.h"
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#include "atom_masks.h"
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#include "bond.h"
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#include "dihedral.h"
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#include "domain.h"
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#include "error.h"
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#include "force.h"
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#include "improper.h"
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#include "kspace.h"
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#include "modify.h"
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#include "pair.h"
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#include "update.h"
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#include <cstring>
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
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{
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if (narg < 3) utils::missing_cmd_args(FLERR, "compute pe", error);
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if (igroup) error->all(FLERR, 1, "Compute pe must use group all");
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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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if (narg == 3) {
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pairflag = 1;
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bondflag = angleflag = dihedralflag = improperflag = 1;
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kspaceflag = 1;
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fixflag = 1;
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} else {
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pairflag = 0;
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bondflag = angleflag = dihedralflag = improperflag = 0;
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kspaceflag = 0;
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fixflag = 0;
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int iarg = 3;
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while (iarg < narg) {
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if (strcmp(arg[iarg], "pair") == 0)
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pairflag = 1;
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else if (strcmp(arg[iarg], "bond") == 0)
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bondflag = 1;
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else if (strcmp(arg[iarg], "angle") == 0)
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angleflag = 1;
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else if (strcmp(arg[iarg], "dihedral") == 0)
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dihedralflag = 1;
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else if (strcmp(arg[iarg], "improper") == 0)
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improperflag = 1;
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else if (strcmp(arg[iarg], "kspace") == 0)
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kspaceflag = 1;
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else if (strcmp(arg[iarg], "fix") == 0)
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fixflag = 1;
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else
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error->all(FLERR, iarg, "Unknown compute pe keyword {}", arg[iarg]);
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iarg++;
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}
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}
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datamask_read = EMPTY_MASK;
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datamask_modify = EMPTY_MASK;
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}
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/* ---------------------------------------------------------------------- */
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double ComputePE::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, Error::NOLASTLINE, "Energy was not tallied on needed timestep");
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double one = 0.0;
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if (pairflag && force->pair) one += force->pair->eng_vdwl + force->pair->eng_coul;
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if (atom->molecular != Atom::ATOMIC) {
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if (bondflag && force->bond) one += force->bond->energy;
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if (angleflag && force->angle) one += force->angle->energy;
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if (dihedralflag && force->dihedral) one += force->dihedral->energy;
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if (improperflag && force->improper) one += force->improper->energy;
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}
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MPI_Allreduce(&one, &scalar, 1, MPI_DOUBLE, MPI_SUM, world);
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if (kspaceflag && force->kspace) scalar += force->kspace->energy;
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if (pairflag && force->pair && force->pair->tail_flag) {
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double volume = domain->xprd * domain->yprd * domain->zprd;
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scalar += force->pair->etail / volume;
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}
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if (fixflag && modify->n_energy_global) scalar += modify->energy_global();
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return scalar;
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}
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