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avoid unneeded computations/tallying, small cleanups

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This commit is contained in:
Axel Kohlmeyer
2021-07-11 01:07:31 -04:00
parent 0e440f9a42
commit 03c55c14bc
2 changed files with 8 additions and 20 deletions
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1
src/OPENMP/pair_tersoff_table_omp.cpp
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@ -494,7 +494,6 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr)
fztmp += f_ij[2] + f_ik[2];
if (VFLAG_EITHER) v_tally3_thr(this,i,j,k,f_ij,f_ik,dr_ij,dr_ik,thr);
}
} // loop on J
f[i].x += fxtmp;

27
src/USER-MISC/pair_tersoff_table.cpp
View File

@ -145,13 +145,10 @@ void PairTersoffTable::compute(int eflag, int vflag)
jlist = firstneigh[i];
jnum = numneigh[i];
if (jnum > leadingDimensionInteractionList) {
char errmsg[256];
sprintf(errmsg,"Too many neighbors for interaction list: %d vs %d.\n"
"Check your system or increase 'leadingDimensionInteractionList'",
jnum, leadingDimensionInteractionList);
error->one(FLERR,errmsg);
}
if (jnum > leadingDimensionInteractionList)
error->one(FLERR,"Too many neighbors for interaction list: {} vs {}.\n"
"Check your system or increase 'leadingDimensionInteractionList'",
jnum, leadingDimensionInteractionList);
// Pre-calculate gteta and cutoff function
for (int neighbor_j = 0; neighbor_j < jnum; neighbor_j++) {
@ -434,10 +431,7 @@ void PairTersoffTable::compute(int eflag, int vflag)
fytmp += f_ij[1] + f_ik[1];
fztmp += f_ij[2] + f_ik[2];
// potential energy
evdwl = 0.0;
if (evflag) ev_tally3(i,j,k,evdwl,0.0,f_ij,f_ik,dr_ij,dr_ik);
if (vflag_either) v_tally3(i,j,k,f_ij,f_ik,dr_ij,dr_ik);
}
// second loop over neighbors of atom i except j, forces and virial only - part 2/2
@ -499,11 +493,7 @@ void PairTersoffTable::compute(int eflag, int vflag)
fytmp += f_ij[1] + f_ik[1];
fztmp += f_ij[2] + f_ik[2];
// potential energy
evdwl = 0.0;
if (evflag) ev_tally3(i,j,k,evdwl,0.0,f_ij,f_ik,dr_ij,dr_ik);
if (vflag_either) v_tally3(i,j,k,f_ij,f_ik,dr_ij,dr_ik);
}
} // loop on J
f[i][0] += fxtmp;
@ -755,7 +745,7 @@ void PairTersoffTable::coeff(int narg, char **arg)
void PairTersoffTable::init_style()
{
if (force->newton_pair == 0)
error->all(FLERR,"Pair style Tersoff requires newton pair on");
error->all(FLERR,"Pair style tersoff/table requires newton pair on");
// need a full neighbor list
@ -888,9 +878,8 @@ void PairTersoffTable::read_file(char *file)
MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
if (comm->me != 0) {
if (comm->me != 0)
params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
}
MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
}