Q-Chem []

Questa pagina è in sola lettura. Puoi visualizzare il sorgente, ma non puoi modificarlo. Contatta l'amministratore se pensi che ci sia un errore.
==== Q-Chem ====

[[https://www.q-chem.com/|Q-Chem]]

Q-Chem is a comprehensive ab initio quantum chemistry software for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra.

=== Job Q-Chem (single node) ===

Example script ''slurm-qchem-script.sh'' to run Q-CHEM on 1 node of the ''cpu'' partition using 1 cores and at most 4 GB of memory:

<code bash slurm-qchem-script.sh>
#!/bin/bash
#SBATCH --job-name=run_qchem
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --time=1-00:00:00
#SBATCH --ntasks-per-node=1
#SBATCH --mem=4G
#SBATCH --partition=cpu
#SBATCH --qos=cpu

echo "JOB NAME : $SLURM_JOB_NAME"
echo "PARTITION: $SLURM_JOB_PARTITION"
echo "MEMORY   : $SLURM_MEM_PER_NODE MB"
echo "HOSTNAME : $HOSTNAME"

module load qchem

#----------------EDIT BELOW-------------------------------------------------------------------------------
# INPUT_FILE: input file of qchem simulation
INPUT_FILE=""
# OUTPUT_FILE: output file of qchem simulation
OUTPUT_FILE=""
#---------------------------------------------------------------------------------------------------------

qchem $INPUT_FILE $OUTPUT_FILE
</code>

=== Job Q-Chem (multiple node) ===

Example script ''slurm-qchem-multiple-script.sh'' to run Q-CHEM on 2 node of the ''cpu'' partition using 4 cores and at most 4 GB of memory:

<code bash slurm-qchem-script.sh>
#!/bin/bash
#SBATCH --job-name=run_qchem
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --time=1-00:00:00
#SBATCH --ntasks=2
#SBATCH --nodes=2
#SBATCH --mem=4G
#SBATCH --partition=cpu
#SBATCH --qos=cpu

echo "JOB NAME : $SLURM_JOB_NAME"
echo "PARTITION: $SLURM_JOB_PARTITION"
echo "MEMORY   : $SLURM_MEM_PER_NODE MB"
echo "HOSTNAME : $HOSTNAME"

module load qchem

#----------------EDIT BELOW-------------------------------------------------------------------------------
# INPUT_FILE: input file of qchem simulation
INPUT_FILE=""
# OUTPUT_FILE: output file of qchem simulation
OUTPUT_FILE=""
#---------------------------------------------------------------------------------------------------------

qchem -nt $SLURM_NTASKS $INPUT_FILE $OUTPUT_FILE

</code>