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GAMESS-US: Difference between revisions
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=== Job Submission === | === Job Submission === | ||
Compute Canada clusters use the Slurm scheduler; for details about submitting jobs, | |||
see [[Running jobs]]. | see [[Running jobs]]. | ||
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and particularly Chapter 2 "Input Description"<ref name="gamess-input">Input | and particularly Chapter 2 "Input Description"<ref name="gamess-input">Input | ||
Description (PDF): http://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdf</ref> | Description (PDF): http://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdf</ref> | ||
for a description the file format and | for a description the file format and keywords. | ||
Besides your input file (in our example name.inp), you have to prepare a job | Besides your input file (in our example, "name.inp"), you have to prepare a job | ||
script to define the compute resources for the job | script to define the compute resources for the job. Input file and job | ||
script must be in the same directory. | script must be in the same directory. | ||
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export SLURM_CPUS_PER_TASK | export SLURM_CPUS_PER_TASK | ||
## uncomment the following | ## uncomment the following two lines to use network $SCRATCH | ||
#export USRSCR="$SCRATCH/gamess_${SLURM_JOB_ID}/" | #export USRSCR="$SCRATCH/gamess_${SLURM_JOB_ID}/" | ||
#mkdir -p $USRSCR | #mkdir -p $USRSCR | ||