cc_staff
120
edits
Gaussian: Difference between revisions
no edit summary
(Marked this version for translation) |
No edit summary |
||
| Line 22: | Line 22: | ||
==Running Gaussian on Graham== <!--T:6--> | ==Running Gaussian on Graham== <!--T:6--> | ||
Gaussian g16.a03, g09.e01 and g03.d01 are installed on Graham cluster and available through the modules system. You should load the required version in your job script as shown in the mysub.sh example below. | Gaussian g16.b01, g16.a03, g09.e01 and g03.d01 are installed on Graham cluster and available through the modules system. You should load the required version in your job script as shown in the mysub.sh example below. | ||
</translate> | </translate> | ||
| Line 57: | Line 57: | ||
#SBATCH --cpus-per-task=16 # <translate><!--T:15--> | #SBATCH --cpus-per-task=16 # <translate><!--T:15--> | ||
No. of cpus for the job as defined by %nprocs in the name.com file</translate> | No. of cpus for the job as defined by %nprocs in the name.com file</translate> | ||
module load gaussian/g16. | module load gaussian/g16.b01 | ||
G16 name.com # <translate><!--T:16--> | G16 name.com # <translate><!--T:16--> | ||
G16 command, input: name.com, output: name.log</translate> | G16 command, input: name.com, output: name.log</translate> | ||
| Line 90: | Line 90: | ||
#SBATCH --cpus-per-task=16 # <translate><!--T:24--> | #SBATCH --cpus-per-task=16 # <translate><!--T:24--> | ||
No. of cpus for the job as defined by %nprocs in the name.com file</translate> | No. of cpus for the job as defined by %nprocs in the name.com file</translate> | ||
module load gaussian/g16. | module load gaussian/g16.b01 | ||
g16 < name.com >& name.log # <translate><!--T:25--> | g16 < name.com >& name.log # <translate><!--T:25--> | ||
g16 command, input: name.com, output: name.log by default</translate> | g16 command, input: name.com, output: name.log by default</translate> | ||
| Line 109: | Line 109: | ||
</translate> | </translate> | ||
{{Commands | {{Commands | ||
|module load gaussian/g16. | |module load gaussian/g16.b01 | ||
|G16 g16_test2.com # <translate><!--T:28--> | |G16 g16_test2.com # <translate><!--T:28--> | ||
G16 saves runtime file (.rwf etc.) to /scratch/yourid/93288/</translate> | G16 saves runtime file (.rwf etc.) to /scratch/yourid/93288/</translate> | ||
| Line 117: | Line 117: | ||
or </translate> | or </translate> | ||
{{Commands | {{Commands | ||
|module load gaussian/g16. | |module load gaussian/g16.b01 | ||
|g16 < g16_test2.com >& g16_test2.log & # <translate><!--T:30--> | |g16 < g16_test2.com >& g16_test2.log & # <translate><!--T:30--> | ||
g16 saves runtime file to /localscratch/yourid/</translate> | g16 saves runtime file to /localscratch/yourid/</translate> | ||