tx258/lammps-gran-kokkos
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add various checks and improvements to identify incompatible uses and warn or exit with error message

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This commit is contained in:
Axel Kohlmeyer
2017-07-18 15:48:18 -04:00
parent 02572a4099
commit f96b9e0dcf
1 changed files with 4 additions and 3 deletions
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7
src/USER-QUIP/pair_quip.cpp
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@ -42,6 +42,7 @@ PairQUIP::PairQUIP(LAMMPS *lmp) : Pair(lmp)
single_enable = 0;
one_coeff = 1;
no_virial_fdotr_compute = 1;
manybody_flag = 1;
}
PairQUIP::~PairQUIP()
@ -99,7 +100,7 @@ void PairQUIP::compute(int eflag, int vflag)
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
quip_neigh[iquip] = jlist[jj]+1;
quip_neigh[iquip] = (jlist[jj] & NEIGHMASK) + 1;
iquip++;
}
}
@ -131,7 +132,7 @@ void PairQUIP::compute(int eflag, int vflag)
tmptag[ii] = tag[ii];
if (tag[ii] > MAXSMALLINT) tmplarge=1;
}
MPI_Allreduce(&tmplarge,&toolarge,1,MPI_INT,MPI_MAX,comm);
MPI_Allreduce(&tmplarge,&toolarge,1,MPI_INT,MPI_MAX,world);
if (toolarge > 0)
error->all(FLERR,"Pair style quip does not support 64-bit atom IDs");
@ -213,7 +214,7 @@ void PairQUIP::compute(int eflag, int vflag)
void PairQUIP::settings(int narg, char **arg)
{
if (narg != 0) error->all(FLERR,"Illegal pair_style command");
if (strncmp(force->pair->style,"hybrid",6) == 0)
if (strncmp(force->pair_style,"hybrid",6) == 0)
error->all(FLERR,"Pair style quip is not compatible with hybrid styles");
}