LAMMPS 31Jan14 with Intel Compiler 12.1.4


Level of support

Tier 3 NSC will not be able to help you much with this program, either because we lack the in-house experience, or because it is a test installation. In general, these types of installations are untested, and will not be updated unless you send a request to NSC.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

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 name

module load lammps/31Jan14-i1214

Compilation info

Setting Value
Compiler Intel Compiler 12.1.4
Optimization -O3 -fPIC -xAVX
BLAS/LAPACK MKL 10.3.10.319
FFTs fftw3.3.2
JPEG JPEG Lib v8
MPI IntelMPI 4.0.3.008
  • Be aware that compiler’s options differ in extra libraries.

Installed packages

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.

Testsuite result

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