Writing /var/www/html/docs.hpc.udel.edu/current/data/log/deprecated/2024-07-04.log failed
Differences
This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision Next revisionBoth sides next revision | ||
software:namd:caviness [2018-11-15 20:02] – [Batch job] anita | software:namd:caviness [2024-03-19 09:45] – [Batch job] anita | ||
---|---|---|---|
Line 1: | Line 1: | ||
====== NAMD on Caviness ====== | ====== NAMD on Caviness ====== | ||
+ | ===== Batch job ===== | ||
- | ===== NAMD on Caviness | + | Open MPI Slurm job submission script should be used for NAMD jobs on Caviness |
+ | <code bash> | ||
+ | $ vpkg_versions namd | ||
- | ===== Batch job ===== | + | Available versions in package (* = default version): |
+ | |||
+ | [/ | ||
+ | namd | ||
+ | 2.12 | ||
+ | * 2.13 | ||
+ | 2.13: | ||
+ | 2.14 | ||
+ | 3.0b3 compiled with Intel 2020, Open MPI 4.1.4 | ||
+ | 3.0b3: | ||
+ | 3.0b3: | ||
+ | </ | ||
+ | |||
+ | The '' | ||
+ | |||
+ | <code bash> | ||
+ | ${UD_MPIRUN} namd2 +idlepoll +p${SLURM_CPUS_ON_NODE} +devices ${CUDA_VISIBLE_DEVICES} ... | ||
+ | </ | ||
+ | |||
+ | Documentation for '' | ||
- | Open MPI Slurm job submission script should be used for NAMD jobs on '' | ||
- | <note tip>It is always a good idea to periodically check if the templates in ''/ | + | <note tip>It is always a good idea to periodically check if the templates in ''/ |