T3 NUO Part 2.13, Running Scientific Code

There is a lot of scientific code that we support and there many be multiple versions/builds of the same code.

  • Loading the scientific module will also load any other need compiler/util modules
  • module load nwchem/6.6
  • INTELMPI with INTEL compilers
  • module load nwchem/6.6-gcc
  • OPENMPI with GCC compilers

The ‘run’ script

  • We have an automated script that will create a job script and submit your job for a program that we support
  • MUST LOAD `module load default-environment
  • The Slurm configuration is done on the command line

run -p matlab -q general -c 1 -n 1 -i test.m

  • Options
  • -p: program
  • -c: number of cores
  • -n: number of nodes
  • -q: QOS (debug, general, large)
  • -m: memory
  • -e: email
  • -i: input file
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