Friday, July 25, 2014

Lammps 22Jul14

We just installed Lammps 22Jul14 on Flux and Nyx.
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. 
LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. 
What many don't realize is that our lammps builds are very full featured, including GPU support, we could enable other packages but they have never been requested. If you would like them just let us know.

This build has the following packages:
Installed YES: package ASPHERE
Installed YES: package BODY
Installed YES: package CLASS2
Installed YES: package COLLOID
Installed YES: package DIPOLE
Installed YES: package FLD
Installed YES: package GPU
Installed YES: package GRANULAR
Installed  NO: package KIM
Installed YES: package KOKKOS
Installed YES: package KSPACE
Installed YES: package MANYBODY
Installed YES: package MC
Installed YES: package MEAM
Installed YES: package MISC
Installed YES: package MOLECULE
Installed YES: package MPIIO
Installed YES: package OPT
Installed YES: package PERI
Installed YES: package POEMS
Installed YES: package REAX
Installed YES: package REPLICA
Installed YES: package RIGID
Installed YES: package SHOCK
Installed YES: package SRD
Installed  NO: package VORONOI
Installed YES: package XTC

Installed YES: package USER-ATC
Installed YES: package USER-AWPMD
Installed YES: package USER-CG-CMM
Installed YES: package USER-COLVARS
Installed  NO: package USER-CUDA
Installed YES: package USER-EFF
Installed YES: package USER-FEP
Installed YES: package USER-LB
Installed YES: package USER-MISC
Installed YES: package USER-MOLFILE
Installed  NO: package USER-OMP
Installed YES: package USER-PHONON
Installed  NO: package USER-QMMM
Installed YES: package USER-REAXC
Installed YES: package USER-SPH

When we build lammps we provide two builds:

  • lmp_linux Doesn't have GPU package
  • lmp_gpu  Has GPU package
If you want to start using this new lammps build start with
module rm intel-comp openmpi
module load intel-comp/14.0
module load openmpi/1.6.5/intel/14.0
module load lammps/22Jul14
If you have any questions feel free to contact us.

Tuesday, July 15, 2014

XSEDE for Non-NSF Supported Research

A common question when talking to people about using the free resources at XSEDE, is: Can XSEDE be used if the work is not NSF supported?

This has always been true, yes XSEDE accepts work from all walks, it turns out I now have data to support it:

Towns, John. State of XSEDE, July2014, [http://www.slideshare.net/jtownsil/state-of-xsede-july2014]
Not only can NIH and others use XSEDE, less than half is NSF supported work. In the end don't worry about who is supporting your work, XSEDE is a great resource for research, teaching, and exploration.

If you are interested in learning more about XSEDE contact us at: hpc-support@umich.edu.