lammps

History

sjplimp a290cc6874 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa		2011-03-26 23:02:38 +00:00
..
README	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4991 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2010-10-06 23:33:17 +00:00
final.hop1	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4920 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2010-09-30 23:12:46 +00:00
final.hop2	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4920 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2010-09-30 23:12:46 +00:00
in.neb.hop1	Added tad example	2011-01-04 23:35:26 +00:00
in.neb.hop2	Added tad example	2011-01-04 23:35:26 +00:00
log.neb.hop1.28Mar11.linux.4	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2011-03-26 23:02:38 +00:00
log.neb.hop2.28Mar11.linux.4	git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5852 f3b2605a-c512-4ea7-a41b-209d697bcdaa	2011-03-26 23:02:38 +00:00

README

Run these examples as:

mpirun -np 4 lmp_linux -partition 4x1 -in in.neb.hop1
mpirun -np 4 lmp_linux -partition 4x1 -in in.neb.hop2

Create dump files to do visualization from via Python tools:
(see lammps/tools/README and lammps/tools/python/README
for more info on these Python scripts)

python ~/lammps/tools/python/neb_combine.py -o dump.hop1.combine
					    -b dump.nonneb.1 
					    -r dump.neb.*
python ~/lammps/tools/python/neb_final.py -o dump.hop1.final 
					  -b dump.nonneb.1	
					  -r dump.neb.*

produces:

dump.hop1.combine = series of snapshots for all replicas together
		    time = progression of NEB calculation
dump.hop1.final = series of snapshots for final state of all replicas
		  time = replica #