Official homepage: lammps.sandia.gov
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. For the features of this version of code, please visit lammps.sandia.gov/features.html.
module load lammps/31Jan14-i1214
|Compiler||Intel Compiler 12.1.4|
|Optimization||-O3 -fPIC -xAVX|
|JPEG||JPEG Lib v8|
Full package is installed, except GPU-capability, Knowledge Base for Interatomic Models (KIM), Voronoi and user-defined OMP capability. Basically linked with FFT3 library and MKL for ATC/AWPMD simulations. LAMMPS executable (named “lmp” or “lmp_MachineName”) along with library forms (both static and dynamic: the same naming rule applies) are provided.
We ran LAMMPS example set in 32 CPU ranks spanning 2 nodes. Most testsuites passed successfully, except tests of
“hugoniostat”: Returns ‘NAN’ property
“peri”: Produces unphysically high temperature