Raad2: Gaussian

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Sample Small Job File

#!/bin/bash
#SBATCH --job-name=gaussian_small
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=8
#SBATCH --time=01:00:00
#SBATCH --partition=s_long
#SBATCH --qos=sl
#SBATCH --hint=nomultithread
#SBATCH --gres=craynetwork:0    # Do not remove this line if you are submitting to s_short, s_long and s_debug

# Create scratch directory for job
export MYSCRATCH=/lustre/scratch/${SLURM_JOB_ID}_$USER
mkdir -m 700 $MYSCRATCH


# Set Gaussian Root Path
g09root="/lustre/sw/xc40/cle7/gaussian/g09.d01"

# Set environment variable to make Gaussian aware of scratch directory
GAUSS_SCRDIR=$MYSCRATCH


# Setup Gaussian Evnironment
export GAUSS_SCRDIR g09root
. $g09root/g09/bsd/g09.profile

# Change to Job submission directory
cd  $SLURM_SUBMIT_DIR

# Launch Gaussian
srun $g09root/g09/g09 <com_file>

# Remove temporary scratch Directory
rm -rf $MYSCRATCH

Sample Large Job File

#!/bin/bash
#SBATCH --job-name=gaussian_large
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=24
#SBATCH --time=168:00:00
#SBATCH --partition=l_long
#SBATCH --qos=ll
#SBATCH --hint=nomultithread


# Create scratch directory for job
export MYSCRATCH=/lustre/scratch/${SLURM_JOB_ID}_$USER
mkdir -m 700 $MYSCRATCH


# Set Gaussian Root Path
g09root="/lustre/sw/xc40/cle7/gaussian/g09.d01"

# Set environment variable to make Gaussian aware of scratch directory
GAUSS_SCRDIR=$MYSCRATCH


# Setup Gaussian Evnironment
export GAUSS_SCRDIR g09root
. $g09root/g09/bsd/g09.profile

# Change to Job submission directory
cd  $SLURM_SUBMIT_DIR

# Launch Gaussian
srun $g09root/g09/g09 <com_file>

# Remove temporary scratch Directory
rm -rf $MYSCRATCH