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software:lammps:caviness [2020-08-27 10:42] – anita | software:lammps:caviness [2020-08-28 18:35] – anita | ||
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====== LAMMPS on Caviness ====== | ====== LAMMPS on Caviness ====== | ||
- | A template | + | A Slurm job submission script |
At the very least, the LAMMPS input file variable must be altered accordingly: | At the very least, the LAMMPS input file variable must be altered accordingly: | ||
- | < | + | < |
# | # | ||
# [EDIT] Indicate your LAMMPS input file (mandatory) | # [EDIT] Indicate your LAMMPS input file (mandatory) | ||
# | # | ||
- | LAMMPS_INPUT="" | + | LAMMPS_INPUT=" |
</ | </ | ||
+ | |||
+ | Also keep in mind, the default version of LAMMPS is loaded via VALET in the job submission script template and the default version may change over time based on new releases and bug fixes that indicate an older version should no longer be used. Below is the VALET command specified in the job submission script template | ||
+ | |||
+ | <code bash> | ||
+ | # | ||
+ | # [EDIT] Load some version of LAMMPS into the job environment | ||
+ | # | ||
+ | vpkg_require lammps/ | ||
+ | </ | ||
+ | |||
+ | Based on the versions of LAMMPS available from '' | ||
+ | |||
+ | <code bash> | ||
+ | $ vpkg_versions lammps | ||
+ | |||
+ | Available versions in package (* = default version): | ||
+ | |||
+ | [/ | ||
+ | lammps | ||
+ | 12Dec2018: | ||
+ | 13Mar2018 | ||
+ | * 13Mar2018: | ||
+ | 13Mar2018: | ||
+ | 28Jun2014 | ||
+ | 28Jun2014: | ||
+ | 28Jun2014: | ||
+ | </ | ||
+ | |||
+ | if we want to specify the '' | ||
+ | |||
+ | <code bash> | ||
+ | # | ||
+ | # [EDIT] Load some version of LAMMPS into the job environment | ||
+ | # | ||
+ | vpkg_require lammps/ | ||
+ | </ | ||
+ | |||
+ | The job submission script template sources an external script to complete the setup of the job environment. You should never delete parts of the template or comment out any option unless you see '' |