diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp index 7cb59b013f..7657388d1f 100644 --- a/src/pair_mie_cut.cpp +++ b/src/pair_mie_cut.cpp @@ -193,10 +193,10 @@ void PairMIECut::compute_inner() rsq = delx*delx + dely*dely + delz*delz; if (rsq < cut_out_off_sq) { + jtype = type[j]; r2inv = 1.0/rsq; rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); - jtype = type[j]; forcemie = (mie1[itype][jtype]*rgamR - mie2[itype][jtype]*rgamA); fpair = factor_mie*forcemie*r2inv; if (rsq > cut_out_on_sq) { @@ -272,10 +272,10 @@ void PairMIECut::compute_middle() rsq = delx*delx + dely*dely + delz*delz; if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) { + jtype = type[j]; r2inv = 1.0/rsq; rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); - jtype = type[j]; forcemie = (mie1[itype][jtype]*rgamR - mie2[itype][jtype]*rgamA); fpair = factor_mie*forcemie*r2inv; if (rsq < cut_in_on_sq) { diff --git a/src/procmap.cpp b/src/procmap.cpp index b24e59421b..262ff5ab59 100644 --- a/src/procmap.cpp +++ b/src/procmap.cpp @@ -275,14 +275,14 @@ void ProcMap::numa_grid(int nprocs, int *user_procgrid, int *procgrid, void ProcMap::custom_grid(char *cfile, int nprocs, int *user_procgrid, int *procgrid) { - FILE *fp; - char line[MAXLINE]; - int me; MPI_Comm_rank(world,&me); + char line[MAXLINE]; + FILE *fp = NULL; + if (me == 0) { - FILE *fp = fopen(cfile,"r"); + fp = fopen(cfile,"r"); if (fp == NULL) error->one(FLERR,"Cannot open custom file"); // skip header = blank and comment lines