From c904cfb8bc5fc62c5ba1db33fa5e98f6217cd8ee Mon Sep 17 00:00:00 2001 From: Emile Maras Date: Mon, 29 May 2017 15:49:04 +0200 Subject: [PATCH] removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus added an example for the neb freeend --- examples/neb/README | 6 ++++++ src/REPLICA/fix_neb.cpp | 2 +- 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/examples/neb/README b/examples/neb/README index 130d0fd2e3..0993c5fcdb 100644 --- a/examples/neb/README +++ b/examples/neb/README @@ -2,13 +2,19 @@ Run these examples as: mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop1 mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop2 +mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop1freeend mpirun -np 3 lmp_g++ -partition 3x1 -in in.neb.sivac mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop1 mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop2 +mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop1freeend mpirun -np 6 lmp_g++ -partition 3x2 -in in.neb.sivac mpirun -np 9 lmp_g++ -partition 3x3 -in in.neb.sivac + +Note that more than 4 replicas should be used for a precise estimate +of the activation energy corresponding to a transition. + If you uncomment the dump command lines in the input scripts, you can create dump files to do visualization from via Python tools: (see lammps/tools/README and lammps/tools/python/README for more info on diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp index 726d300d66..f66167f2a2 100644 --- a/src/REPLICA/fix_neb.cpp +++ b/src/REPLICA/fix_neb.cpp @@ -461,7 +461,7 @@ void FixNEB::min_post_force(int vflag) if (ireplica < nreplica-1) dotgrad = dotgrad /(gradlen*gradnextlen); - dot = 0.0; + if (FreeEndIni && ireplica == 0) { if (tlen > 0.0) { double dotall;