Smoke-Sapelo2

Category

Other

Program On

Sapelo2

Version

4.7

Author / Distributor

Please see https://www.cmascenter.org/smoke/

Description

From https://www.cmascenter.org/smoke/: "SMOKE is an active open-source development project supported and distributed by the CEMPD through the Community Modeling and Analysis System."

Running Program

Also refer to Running Jobs on Sapelo2

For more information on Environment Modules on Sapelo please see the Lmod page.

• Version 4.7, installed in /apps/gb/smoke/4.7-intel-2019b-Intel

To use this version of smoke, please first load the module with

ml smoke/4.7-intel-2019b-Intel

These programs only work on the Intel processors. When submitting a batch, please include the constraint to get an Intel processor. You can add the following Slurm option, as shown in the sample job submission below:

#SBATCH --constraint=Intel

Sample job submission script (sub.csh) to run aggwndw:

#!/bin/csh
#SBATCH --job-name=smoketest      # Job name
#SBATCH --partition=batch         # Partition (queue) name
#SBATCH --ntasks=1                # Run a single task	
#SBATCH --cpus-per-task=1         # Number of CPU cores per task
#SBATCH --mem=2gb                 # Job memory request
#SBATCH --time=02:00:00           # Time limit hrs:min:sec
#SBATCH --output=%x.%j.out        # Standard output log
#SBATCH --error=%x.%j.err         # Standard error log
#SBATCH --constraint=Intel        # Choose the processor type

cd $SLURM_SUBMIT_DIR

ml smoke/4.7-intel-2019b-Intel

aggwndw [options] 

where [options] need to be replaced by the options (command and arguments) you want to use. Other parameters of the job, such as the maximum wall clock time, maximum memory, and the job name need to be modified appropriately as well.

Submit the job to the queue with

sbatch sub.csh

Documentation

Please see https://www.cmascenter.org/smoke/

Installation

• Version 4.7, pre-built binaries downloaded from https://www.cmascenter.org

System

64-bit Linux