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This commit is contained in:
Axel Kohlmeyer
2021-06-16 08:40:40 -04:00
parent ce79622897
commit afdca31d01
1 changed files with 33 additions and 28 deletions
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61
src/compute_pe.cpp
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@ -1,4 +1,3 @@
// clang-format off
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories https://www.lammps.org/, Sandia National Laboratories
@ -14,30 +13,30 @@
#include "compute_pe.h" #include "compute_pe.h"
#include <cstring>
#include "atom.h"
#include "update.h"
#include "force.h"
#include "pair.h"
#include "bond.h"
#include "angle.h" #include "angle.h"
#include "atom.h"
#include "atom_masks.h"
#include "bond.h"
#include "dihedral.h" #include "dihedral.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "improper.h" #include "improper.h"
#include "kspace.h" #include "kspace.h"
#include "modify.h" #include "modify.h"
#include "domain.h" #include "pair.h"
#include "error.h" #include "update.h"
#include "atom_masks.h"
#include <cstring>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) : ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
Compute(lmp, narg, arg)
{ {
if (narg < 3) error->all(FLERR,"Illegal compute pe command"); if (narg < 3) error->all(FLERR, "Illegal compute pe command");
if (igroup) error->all(FLERR,"Compute pe must use group all"); if (igroup) error->all(FLERR, "Compute pe must use group all");
scalar_flag = 1; scalar_flag = 1;
extscalar = 1; extscalar = 1;
@ -56,14 +55,22 @@ ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) :
fixflag = 0; fixflag = 0;
int iarg = 3; int iarg = 3;
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"pair") == 0) pairflag = 1; if (strcmp(arg[iarg], "pair") == 0)
else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1; pairflag = 1;
else if (strcmp(arg[iarg],"angle") == 0) angleflag = 1; else if (strcmp(arg[iarg], "bond") == 0)
else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1; bondflag = 1;
else if (strcmp(arg[iarg],"improper") == 0) improperflag = 1; else if (strcmp(arg[iarg], "angle") == 0)
else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1; angleflag = 1;
else if (strcmp(arg[iarg],"fix") == 0) fixflag = 1; else if (strcmp(arg[iarg], "dihedral") == 0)
else error->all(FLERR,"Illegal compute pe command"); dihedralflag = 1;
else if (strcmp(arg[iarg], "improper") == 0)
improperflag = 1;
else if (strcmp(arg[iarg], "kspace") == 0)
kspaceflag = 1;
else if (strcmp(arg[iarg], "fix") == 0)
fixflag = 1;
else
error->all(FLERR, "Illegal compute pe command");
iarg++; iarg++;
} }
} }
@ -78,11 +85,10 @@ double ComputePE::compute_scalar()
{ {
invoked_scalar = update->ntimestep; invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar) if (update->eflag_global != invoked_scalar)
error->all(FLERR,"Energy was not tallied on needed timestep"); error->all(FLERR, "Energy was not tallied on needed timestep");
double one = 0.0; double one = 0.0;
if (pairflag && force->pair) if (pairflag && force->pair) one += force->pair->eng_vdwl + force->pair->eng_coul;
one += force->pair->eng_vdwl + force->pair->eng_coul;
if (atom->molecular != Atom::ATOMIC) { if (atom->molecular != Atom::ATOMIC) {
if (bondflag && force->bond) one += force->bond->energy; if (bondflag && force->bond) one += force->bond->energy;
@ -91,7 +97,7 @@ double ComputePE::compute_scalar()
if (improperflag && force->improper) one += force->improper->energy; if (improperflag && force->improper) one += force->improper->energy;
} }
MPI_Allreduce(&one,&scalar,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&one, &scalar, 1, MPI_DOUBLE, MPI_SUM, world);
if (kspaceflag && force->kspace) scalar += force->kspace->energy; if (kspaceflag && force->kspace) scalar += force->kspace->energy;
@ -100,8 +106,7 @@ double ComputePE::compute_scalar()
scalar += force->pair->etail / volume; scalar += force->pair->etail / volume;
} }
if (fixflag && modify->n_energy_global) if (fixflag && modify->n_energy_global) scalar += modify->energy_global();
scalar += modify->energy_global();
return scalar; return scalar;
} }