removed a bug in fix_neb.cpp which prevented the freeend to work properly,... (c904cfb8) · Commits · 郑智淋 / lammps

examples/neb/README

+6 −0

Original line number	Diff line number	Diff line
		@@ -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

+1 −1

Original line number	Diff line number	Diff line
		@@ -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;