LAMMPS (Application)

LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the mesoscale or continuum levels.

o Feb 28, 2019 : Installed older version lammps/15.05.2015 on dusky. Recall this version has the voronoi package built in. As well the following two variables were set before building: MBONDDEF=50 and NODMTYMDEF=100. It appears to work well with the squb command for example by doing: sqsub -r 15m -q mpi -n 24 -N 1 --mpp=2G -o ofile.%J -i in.meam lammps OR sqsub -r 15m -q mpi -n 64 --mpp=3G -o ofile.%J -i in.meam lammps.
o Jul 7, 2017 : Installed lammps/31.03.2017 (31Mar17) on copper, dusky, mosaic, orca, redfin, saw, tembo, wobbie. Includes packages: poems, meam, reax (MBONDDEF 50 and NODMTYMDEF 100), user-colvars, user-awpmd, user-h5md, user-vtk, voronoi, user-phonon, python, compress, mpiio, coreshell, user-smd, user-qmmm, user-omp, user-molfile, user-misc, user-fep, user-cgdna, user-cg-cmm, opt.
o Jun 6, 2017 : Removed broken lammps/31.05.2013 (31May13) from brown, orca, redfin, saw and wobbie.
o Mar 3, 2016 : Installed lammps/16.02.2016 (16Feb16) on brown, copper, mosaic, orca, redfin, saw, tembo and wobbie.
o Jul 31, 2015 : Installed lammps/15.05.2015 on brown, copper, mosaic, orca, redfin, saw, tembo and wobbie. Removed all lammps modules in Availability Table from decommissioned hound cluster.
o May 7, 2015 : Installed lammps/10.02.2015 on brown, copper, hound, mosaic, orca, redfin, saw, tembo and wobbie. This version has the voronoi package built in. As well the following two variables were set before building: MBONDDEF=50 and NODMTYMDEF=100.
o Feb 24, 2015 : Installed lammps/09.12.2014 on brown, hound, mosaic, orca, redfin, saw, tembo and wobbie.
o Jun 23, 2014 : Installed lammps/17.10.2012, 31.05.2013 and 01.02.2014 on wobbie.
o Jun 23, 2014 : Removed lammps/10.08.2010, 27.05.2012 and 02.06.2012 from mako.
o Mar 22, 2014 : Removed lammps/02.06.2012 and lammps/10.08.2010 from guppy. Removed lammps/10.01.15 and lammps/11.02.02 from requin. Removed lammps/27.05.2012 from brown, guppy, hound, orca, redfin and saw. Removed lammps/10.11.2013 from brown.
o Mar 6, 2014 : Installed lammps/01.02.2014 on brown, hound, orca, redfin, saw, wobbie.
o Jun 1, 2013 : Installed 31.05.2013 on brown, hound, orca, redfin and saw. Includes standard lammps binary and a lammps-custom binary with MBONDDEF=50 and NODMTYMDEF=100.
o Oct 20, 2012 : Version 17.10.2012 on orca with lammps and lammps-custom binaries.
o May 24, 2012 : Version 27.05.2012 on sharcnet ib clusters (with lammps-custom binary to redefine MBONDDEF=50 and NODMTYMDEF=100). Removed all lammps versions from kraken, mako and gulper. Removed default version 10.01.15 (15Jan2010 updated 15May10) from requin and (pending) rainbow.
o Feb 03, 2012 : Installed version 06.02.2012 (6Feb2012) build of lammps on centos clusters using default value of MBONDDEF 20 in lib/reax/reax_defs.h for testing purposes.
o Jul 27, 2011 : Removed lammps version 09Jan2009 (Update 27Jun09) from rainbow.
o Feb 09, 2011 : Installed 2Feb2011 intel build of lamps on requin as 11.02.02 module which includes all packages except gpu. Inparticular the reax/c package is included in this release. The previously requested setting of #define MBONDDEF 50 in reax_defs.h is also present.
o Oct 15, 2010 : Removed lammps version “07Jul2009 (Update 14Oct09)” from angel and installed version “10Sep2010 (Update 18Oct10” onto angel, brown, kraken, hound, guppy, mako and goblin.