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GAMESS-US: Difference between revisions
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=== Job Submission === | === Job Submission === | ||
Compute Canada clusters use the Slurm scheduler | Compute Canada clusters use the Slurm scheduler. For more about submitting and monitoring jobs, | ||
see [[Running jobs]]. | see [[Running jobs]]. | ||
The first step is to prepare a GAMESS input file containing the molecular geometry and a specification of the calculation to be carried out. Please refer to the GAMESS Documentation <ref name="gamess-docs">Documentation: http://www.msg.ameslab.gov/gamess/documentation.html</ref> | |||
and | and particularly Chapter 2 "Input Description"<ref name="gamess-input">Input Description (PDF): http://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdf</ref> for a description the file format and keywords. | ||
<ref name="gamess-docs">Documentation: http://www.msg.ameslab.gov/gamess/documentation.html</ref> | |||
and particularly Chapter 2 "Input Description"<ref name="gamess-input">Input | |||
Description (PDF): http://www.msg.ameslab.gov/gamess/GAMESS_Manual/input.pdf</ref> | |||
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. Input file and job script must be in the same directory. | ||
script to define the compute resources for the job. Input file and job | |||
script must be in the same directory. | |||
{{File | {{File | ||
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export SLURM_CPUS_PER_TASK | export SLURM_CPUS_PER_TASK | ||
## | ## 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 | ||
module load gamess-us/20170420-R1 | module load gamess-us/20170420-R1 | ||
rungms name.inp &> name.out | rungms name.inp &> name.out | ||
}} | }} | ||