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lammps/bench/POTENTIALS
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Axel Kohlmeyer 7f804512b7
rename to be consistent with example log files 		2020-10-14 13:11:13 -04:00
..
CH.airebo replace explicit potential files with links to the potentials folder 2019-09-06 13:37:49 -04:00
CH.rebo correctly use REBO potential 2020-10-14 08:04:57 -04:00
CdTe.bop.table replace explicit potential files with links to the potentials folder 2019-09-06 13:37:49 -04:00
Cu_u3.eam replace explicit potential files with links to the potentials folder 2019-09-06 13:37:49 -04:00
Ni.adp replace explicit potential files with links to the potentials folder 2019-09-06 13:37:49 -04:00
Ni.meam replace more potentials with symlinks 2020-06-14 11:02:41 -04:00
README update the bop potential file and input 2018-03-21 19:40:03 -04:00
Si.sw replace more potentials with symlinks 2020-06-14 11:02:41 -04:00
Si.tersoff replace more potentials with symlinks 2020-06-14 11:02:41 -04:00
data.airebo update missing data files and adjust input files for potentials comparison 2018-03-21 16:03:21 -04:00
data.comb update missing data files and adjust input files for potentials comparison 2018-03-21 16:03:21 -04:00
data.eff correct data file for USER-EFF 2020-10-14 08:15:59 -04:00
data.eim update missing data files and adjust input files for potentials comparison 2018-03-21 16:03:21 -04:00
data.fene update missing data files and adjust input files for potentials comparison 2018-03-21 16:03:21 -04:00
data.gb update missing data files and adjust input files for potentials comparison 2018-03-21 16:03:21 -04:00
data.granular update missing data files and adjust input files for potentials comparison 2018-03-21 16:03:21 -04:00
data.protein update missing data files and adjust input files for potentials comparison 2018-03-21 16:03:21 -04:00
data.reax update missing data files and adjust input files for potentials comparison 2018-03-21 16:03:21 -04:00
data.rebo update missing data files and adjust input files for potentials comparison 2018-03-21 16:03:21 -04:00
data.spce update spc/e data and reax/c input 2018-03-21 19:03:02 -04:00
ffield.comb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
ffield.eim git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
ffield.reax git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
in.adp git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
in.airebo git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
in.bop update BOP input and log files 2018-03-21 19:45:52 -04:00
in.comb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
in.dpd git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13524 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-06 15:54:38 +00:00
in.eam git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
in.eff update missing data files and adjust input files for potentials comparison 2018-03-21 16:03:21 -04:00
in.eim git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
in.fene git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
in.gb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
in.granular update missing data files and adjust input files for potentials comparison 2018-03-21 16:03:21 -04:00
in.lj git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
in.meamc update missing data files and adjust input files for potentials comparison 2018-03-21 16:03:21 -04:00
in.peri git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
in.protein git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
in.reaxc update spc/e data and reax/c input 2018-03-21 19:03:02 -04:00
in.rebo correctly use REBO potential 2020-10-14 08:04:57 -04:00
in.spce git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
in.sw git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
in.tersoff git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-07-03 22:16:40 +00:00
library.meam replace more potentials with symlinks 2020-06-14 11:02:41 -04:00
log.9Oct20.adp.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.adp.4 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.airebo.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.airebo.4 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.bop.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.bop.4 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.comb.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.comb.4 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.dpd.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.dpd.4 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.eam.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
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log.9Oct20.eff.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.eff.4 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.eim.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.eim.4 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.fene.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.fene.4 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.gb.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.gb.4 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.granular.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.granular.4 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.lj.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.lj.4 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.meamc.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
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log.9Oct20.peri.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
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log.9Oct20.protein.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.protein.4 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
log.9Oct20.reaxc.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
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log.9Oct20.spce.1 rename to be consistent with example log files 2020-10-14 13:11:13 -04:00
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README 

These are input scripts used to run benchmark tests for many of the
interatomic potentials in LAMMPS.  The results of running these
scripts on different machines are shown on the Potentials section of
the Benchmark page of the LAMMPS WWW site (lammps.sandia.gov/bench).

Examples are shown below of how to run these scripts.  Log files for
running them on 1 and 4 processors of a Linux box are included in the
directory.  This assumes that the executable lmp_mpi has been built
with the appropriate packages installed in order to run with a
particular potential.  For the ReaxFF potential invoked by the in.reax
script, you should build the Fortran ReaxFF library in lib/reax, using
the included reax_defs.h file to enable the problem size specified by
the in.reax file.

Any potential parameter file(s) used by the input scripts are also
included in this directory.

------------------------------------------------------------------------

lmp_mpi -in in.fene
lmp_mpi -in in.tersoff

mpirun -np 4 lmp_mpi -in in.fene
mpirun -np 4 lmp_mpi -in in.protein