From 012cdf3763f5687bf3044070214942daa126537d Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 20 Mar 2021 16:20:57 -0400 Subject: [PATCH 1/2] performance improvement bugfix --- src/USER-REACTION/fix_bond_react.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index 91354506d1..46c55f4199 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -2566,6 +2566,7 @@ void FixBondReact::unlimit_bond() } // really should only communicate this per-atom property, not entire reneighboring + MPI_Allreduce(MPI_IN_PLACE,&unlimitflag,1,MPI_INT,MPI_MAX,world); if (unlimitflag) next_reneighbor = update->ntimestep; } From b3f465babe387fe8299d50b5bf003e6baf1adbf9 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Sat, 20 Mar 2021 16:34:55 -0400 Subject: [PATCH 2/2] decrease foward_comm nsize due to new placement of probability evaluation --- src/USER-REACTION/fix_bond_react.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp index 46c55f4199..94d1a596f8 100644 --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -965,7 +965,7 @@ void FixBondReact::post_integrate() // forward comm of partner, so ghosts have it commflag = 2; - comm->forward_comm_fix(this,2); + comm->forward_comm_fix(this,1); // consider for reaction: // only if both atoms list each other as winning bond partner