diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp index fa946641a503aa1c6922fddaee54fb5525cf55e7..7e178c7a646d33ee9b6b1f45cb86382636800b71 100644 --- a/src/USER-QUIP/pair_quip.cpp +++ b/src/USER-QUIP/pair_quip.cpp @@ -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"); }