Computational Facility Technical Information

• Module list command : module avail
• Use/load module command : module load module_name
• remove/unload module command : module unload module_name
• Listed the available compilers / software followed by their module path.
• User can use module path to load module.

Intel: compliers/intel/intel_compiler

gcc: gcc complier is default.

Intel: mpi/intel/intel_mpi

mpich2: mpi/mpich-3.3.2v/mpich-3.3.2v

openmpi: mpi/openmpi-4.0.3v/openmpi-4.0.3v

python-3.8.2: python/python-3.8.2v

python 2.7.5: python 2.7.5 is default.

Gaussian 16: ab_initio/gaussian_16/g16

• please add line to sbatch file: /export/share/software/ab_initio/gaussian/g16/g16

psi4: ab_initio/psi4/psi4

lammps: md/lammps_mpich/lammps_mpich : compiled with mpich2

cmake: cmake/cmake-3.16.8

fftw: libraries/fftw-3.3.8/fftw-3.3.8

#!/bin/bash
#SBATCH -N 1
#SBATCH -n 4
#SBATCH -o output file name
#SBATCH --account=account name
#SBATCH --qos=partition name
#SBATCH --mem= 24000
#SBATCH --mem-per-cpu=4000
module load module_name
command to run program

N = Number of nodes
n = number of CPUs
qos = name of partition
mem = memory in MB

module load: if you compiple any program by loading module, you should load module.
Command to submit script: sbatch script_name

• sacct : display accounting data for all jobs and job steps in the Slurm database
• sacctmgr : display and modify Slurm account information
• salloc : request an interactive job allocation
• sattach : attach to a running job step
• sbatch : submit a batch script to Slurm
• scancel : cancel a job or job step or signal a running job or job step
• scontrol : display (and modify when permitted) the status of Slurm entities. Entities include: jobs, job steps, nodes, partitions, reservations, etc.
• sdiag : display scheduling statistics and timing parameters
• sinfo : display node partition (queue) summary information
• sprio : display the factors that comprise a job's scheduling priority
• squeue : display the jobs in the scheduling queues, one job per line
• sreport : generate canned reports from job accounting data and machine utilization statistics
• srun : launch one or more tasks of an application across requested resources
• sshare : display the shares and usage for each charge account and user
• sstat : display process statistics of a running job step
• sview : a graphical tool for displaying jobs, partitions, reservations, and Blue Gene blocks