Feram

Description

From the feram website: “feram (Ferroelectrics and Relaxor Analysing Machine) is a fast molecular dynamics (MD) simulator for bulk and thin-film ferroelectrics and relaxors.”

• feram Home Page

Version

• 0.19.06

Authorized Users

• CIRCE account holders

Platform

• CIRCE cluster

Running feram Jobs on CIRCE

Modules

Before running a job, you must first set up your environment properly. Here are the required module files:

• apps/feram/0.19.06

To run feram on the cluster, ensure that you use module add prior to using any executables. See Modules for more information.

Distributed Parallel

If, for example, you have a feram input file named feram.in, you would create a submit script like this:

• The script below (for testing, name it “feram-test.sh”) can be copied into your job directory (the folder with your input files) and modified so that you can submit batch processes to the queue. For help on submitting jobs to the queue, see our SLURM User’s Guide. Scripts are provided as examples only. Your SLURM executables, tools, and options will vary.

#!/bin/bash
#
#SBATCH --comment=feram-test
#SBATCH --ntasks=8
#SBATCH --job-name=feram-test
#SBATCH --output=output.%j.feram-test
#SBATCH --time=01:00:00

#### Slurm 8 processor feram test to run for 1 hour.

module purge
module load apps/feram/0.19.06

mpirun feram_mpi feram.in

 
Next, you can change to your job’s directory, and run the sbatch command to submit the job:

cd my/job/directory
sbatch ./feram-test.sh

• You can view the status of your job with the “squeue -u <username>” command

Additional Documentation

• About feram:
  • http://loto.sourceforge.net/feram/#LABEL-3

More Job Information

See the following for more detailed job submission information:

• SLURM User’s Guide
• Scheduling and Dispatch Policies
• Advanced Submit Techniques

Reporting Bugs

Report bugs with Feram to the IT Help Desk: rc-help@usf.edu