ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus added an example for the neb freeend

Browse Source
This commit is contained in:
Emile Maras
2017-05-29 15:49:04 +02:00
parent 32c87f3131
commit c904cfb8bc
2 changed files with 7 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
examples/neb/README
View File

@ -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.hop1
mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop2 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 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.hop1
mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop2 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 6 lmp_g++ -partition 3x2 -in in.neb.sivac
mpirun -np 9 lmp_g++ -partition 3x3 -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 If you uncomment the dump command lines in the input scripts, you can
create dump files to do visualization from via Python tools: (see create dump files to do visualization from via Python tools: (see
lammps/tools/README and lammps/tools/python/README for more info on lammps/tools/README and lammps/tools/python/README for more info on

2
src/REPLICA/fix_neb.cpp
View File

@ -461,7 +461,7 @@ void FixNEB::min_post_force(int vflag)
if (ireplica < nreplica-1) if (ireplica < nreplica-1)
dotgrad = dotgrad /(gradlen*gradnextlen); dotgrad = dotgrad /(gradlen*gradnextlen);
dot = 0.0;
if (FreeEndIni && ireplica == 0) { if (FreeEndIni && ireplica == 0) {
if (tlen > 0.0) { if (tlen > 0.0) {
double dotall; double dotall;