calcoloscientifico:userguide:qchem
Differenze
Queste sono le differenze tra la revisione selezionata e la versione attuale della pagina.
| Prossima revisione | Revisione precedente | ||
| calcoloscientifico:userguide:qchem [23/05/2023 11:27] – creata federico.prost | calcoloscientifico:userguide:qchem [02/08/2023 23:38] (versione attuale) – fabio.spataro | ||
|---|---|---|---|
| Linea 11: | Linea 11: | ||
| <code bash slurm-qchem-script.sh> | <code bash slurm-qchem-script.sh> | ||
| #!/bin/bash | #!/bin/bash | ||
| + | #SBATCH --job-name=run_qchem | ||
| + | #SBATCH --output=%x.o%j | ||
| + | #SBATCH --error=%x.e%j | ||
| #SBATCH --time=1-00: | #SBATCH --time=1-00: | ||
| #SBATCH --ntasks-per-node=1 | #SBATCH --ntasks-per-node=1 | ||
| - | #SBATCH --mem=4GB | + | #SBATCH --mem=4G |
| #SBATCH --partition=cpu | #SBATCH --partition=cpu | ||
| #SBATCH --qos=cpu | #SBATCH --qos=cpu | ||
| - | #SBATCH --job-name=run_qchem | ||
| - | #SBATCH --output=%x.o%j | ||
| - | #SBATCH --error=%x.e%j | ||
| - | echo "JOB NAME : $SLURM_JOB_NAME" | + | echo "JOB NAME : $SLURM_JOB_NAME" |
| - | echo " | + | echo " |
| - | echo " | + | echo " |
| - | echo " | + | echo " |
| module load qchem | module load qchem | ||
| - | # | + | # |
| # INPUT_FILE: input file of qchem simulation | # INPUT_FILE: input file of qchem simulation | ||
| INPUT_FILE="" | INPUT_FILE="" | ||
| # OUTPUT_FILE: | # OUTPUT_FILE: | ||
| OUTPUT_FILE="" | OUTPUT_FILE="" | ||
| - | #-------------------------------------------------------------------------------------------------------------- | + | # |
| qchem $INPUT_FILE $OUTPUT_FILE | qchem $INPUT_FILE $OUTPUT_FILE | ||
| + | </ | ||
| === Job Q-Chem (multiple node) === | === Job Q-Chem (multiple node) === | ||
| Linea 43: | Linea 43: | ||
| <code bash slurm-qchem-script.sh> | <code bash slurm-qchem-script.sh> | ||
| #!/bin/bash | #!/bin/bash | ||
| + | #SBATCH --job-name=run_qchem | ||
| + | #SBATCH --output=%x.o%j | ||
| + | #SBATCH --error=%x.e%j | ||
| #SBATCH --time=1-00: | #SBATCH --time=1-00: | ||
| #SBATCH --ntasks=2 | #SBATCH --ntasks=2 | ||
| #SBATCH --nodes=2 | #SBATCH --nodes=2 | ||
| - | #SBATCH --mem=4GB | + | #SBATCH --mem=4G |
| #SBATCH --partition=cpu | #SBATCH --partition=cpu | ||
| #SBATCH --qos=cpu | #SBATCH --qos=cpu | ||
| - | #SBATCH --job-name=run_qchem | ||
| - | #SBATCH --output=%x.o%j | ||
| - | #SBATCH --error=%x.e%j | ||
| - | echo "JOB NAME : $SLURM_JOB_NAME" | + | echo "JOB NAME : $SLURM_JOB_NAME" |
| - | echo " | + | echo " |
| - | echo " | + | echo " |
| - | echo " | + | echo " |
| module load qchem | module load qchem | ||
| - | # | + | # |
| # INPUT_FILE: input file of qchem simulation | # INPUT_FILE: input file of qchem simulation | ||
| INPUT_FILE="" | INPUT_FILE="" | ||
| # OUTPUT_FILE: | # OUTPUT_FILE: | ||
| OUTPUT_FILE="" | OUTPUT_FILE="" | ||
| - | #-------------------------------------------------------------------------------------------------------------- | + | # |
| qchem -nt $SLURM_NTASKS $INPUT_FILE $OUTPUT_FILE | qchem -nt $SLURM_NTASKS $INPUT_FILE $OUTPUT_FILE | ||
calcoloscientifico/userguide/qchem.1684834024.txt.gz · Ultima modifica: 23/05/2023 11:27 da federico.prost