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GAMESS-US: Difference between revisions
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updated Scratch files
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(updated Scratch files) |
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Besides your input file (in our example, "name.inp"), you have to prepare a job script to define the compute resources for the job. Input file and job script must be in the same directory. | Besides your input file (in our example, "name.inp"), you have to prepare a job script to define the compute resources for the job. Input file and job script must be in the same directory. | ||
< | </translate> | ||
{{File | {{File | ||
|name=gamess_job.sh | |name=gamess_job.sh | ||
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#SBATCH --time=0-00:30 # time (DD-HH:MM) | #SBATCH --time=0-00:30 # time (DD-HH:MM) | ||
## Directory for GAMESS supplementary output files ($USERSCR): | |||
#export USERSCR=$SCRATCH | |||
## Directory for GAMESS temporary binary files ($SCR): | |||
## Uncomment the following two lines to use /scratch instead of local disk | ## Uncomment the following two lines to use /scratch instead of local disk | ||
#export SCR="$SCRATCH/gamess_${SLURM_JOB_ID}/" | #export SCR="$SCRATCH/gamess_${SLURM_JOB_ID}/" | ||
#mkdir -p $SCR | #mkdir -p $SCR | ||
module load gamess-us/20170420-R1 | module load gamess-us/20170420-R1 | ||
export SLURM_CPUS_PER_TASK # rungms will use this | export SLURM_CPUS_PER_TASK # rungms will use this | ||
rungms name.inp &> name.out | rungms name.inp &> name.out | ||
}} | }} | ||
<translate> | |||
<!--T:10--> | <!--T:10--> | ||
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<!--T:13--> | <!--T:13--> | ||
By default, scratch files will be written to local disk on the compute node | By default, temporary binary files (scratch files) will be written to local disk on the compute node (<code>$SLURM_TMPDIR</code>) as we expect this to give the best performance. | ||
Please be aware that the data in <code>$SLURM_TMPDIR</code> will be '''deleted''' after job finishes. | |||
If there is insufficient space on local disk, you can use /scratch instead by setting the <code>SCR</code> environment variable as shown in the comments in the example above. | |||
Supplementary output files are written to a location defined by the <code>USERSCR</code> environment variable. By default this is the user's <code>$SCRATCH</code> directory. | |||
{| class="wikitable" | |||
|- | |||
! Description !! Environment Variable !! Default location | |||
|- | |||
| GAMESS temporary binary files || <code>SCR</code> || <code>$SLURM_TMPDIR</code> (node-local storage) | |||
|- | |||
| GAMESS supplementary output files || <code>USERSCR</code> || <code>$SCRATCH</code> (user's SCRATCH directory) | |||
|} | |||
=== Running GAMESS on multiple CPUs === <!--T:14--> | === Running GAMESS on multiple CPUs === <!--T:14--> | ||