From d7a5bf4e164bd0c7ea9e18812685584e8fcc54c3 Mon Sep 17 00:00:00 2001 From: mkanski Date: Wed, 3 Apr 2019 18:52:14 +0200 Subject: [PATCH] Repair last commit --- src/USER-REAXC/pair_reaxc.cpp | 1 + src/USER-REAXC/reaxc_init_md.cpp | 4 ++-- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index 8b36019881..1f30cdad43 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -91,6 +91,7 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp) memory->smalloc(sizeof(mpi_datatypes),"reax:mpi"); MPI_Comm_rank(world,&system->my_rank); + control->me = system->my_rank; system->my_coords[0] = 0; system->my_coords[1] = 0; diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp index dfd92ec7a3..c1239e0cbb 100644 --- a/src/USER-REAXC/reaxc_init_md.cpp +++ b/src/USER-REAXC/reaxc_init_md.cpp @@ -91,13 +91,13 @@ void Init_Taper( control_params *control, storage *workspace ) swa = control->nonb_low; swb = control->nonb_cut; - if (fabs( swa ) > 0.01 && control->my_rank == 0) + if (fabs( swa ) > 0.01 && control->me == 0) control->error_ptr->warning( FLERR, "Non-zero lower Taper-radius cutoff" ); if (swb < 0) { control->error_ptr->all(FLERR,"Negative upper Taper-radius cutoff"); } - else if( swb < 5 && control->my_rank == 0) { + else if( swb < 5 && control->me == 0) { char errmsg[256]; snprintf(errmsg, 256, "Very low Taper-radius cutoff: %f", swb ); control->error_ptr->warning( FLERR, errmsg );