Computational Cluster Programs

How to Run LAMMPS on ATS-Hosted Clusters

You can use any text editor to create the appropriate input files for LAMMPS.

How to Run LAMMPS in Batch

To Run LAMMPS from the UCLA Grid Portal

To run LAMMPS in batch from the UCLA Grid Portal click on the Job Services tab. Then click on Applications. If you have access to a cluster that has LAMMPS installed, you can run it on that cluster. Otherwise, you can always run LAMMPS as a pool application. Enter the name of your LAMMPS input file in the form that you have to fill out to run an LAMMPS job.

To Run LAMMPS from the Cluster Head Node using the Queue Scripts

The easiest way to run LAMMPS in batch from the head node is to use the queue scripts. See Running a Batch Job on an ATS-Hosted Cluster for a discussion of the queue scripts and how they are used.

The following queue scripts are available for LAMMPS:

lammps.q

Runs in parallel.

lammps.q.parallel

Runs in parallel.

To Run LAMMPS from the Cluster Head Node Using SGE Comands

See Running a Batch Job on an ATS-Hosted Cluster for guidelines to follow to create the required SGE command file. Alternatively, you could create an SGE command file with one of the queue scripts listed above. After saving the command file, you can modify it if necessary. See Commonly-Used SGE Commands for a list of the most commonly used SGE commands.

How to Run LAMMPS Interactively

To run LAMMPS interactively you must first obtain one or more interactive nodes via qrsh (see: http://www.ats.ucla.edu/clusters/hoffman2/computing/sge_qrsh.htm). Once you obtain a prompt enter, for example:

/u/local/apps/lammps/current/lmp_openmpi_intel