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== Verbs jobs == <!--T:16--> | == Verbs jobs == <!--T:16--> | ||
NOTE: For NAMD 2.14, use OFI GPU on cedar and UCX GPU on other clusters. Instructions below apply only to NAMD versions 2.13 and 2.12. | |||
These provisional instructions will be refined further once this configuration can be fully tested on the new clusters. | These provisional instructions will be refined further once this configuration can be fully tested on the new clusters. | ||
This example uses 64 processes in total on 2 nodes, each node running 32 processes, thus fully utilizing its 32 cores. This script assumes full nodes are used, thus <code>ntasks-per-node</code> should be 32 (on Graham). For best performance, NAMD jobs should use full nodes. | This example uses 64 processes in total on 2 nodes, each node running 32 processes, thus fully utilizing its 32 cores. This script assumes full nodes are used, thus <code>ntasks-per-node</code> should be 32 (on Graham). For best performance, NAMD jobs should use full nodes. | ||
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== UCX jobs == <!--T:42--> | == UCX jobs == <!--T:42--> | ||
This example uses 80 processes in total on 2 nodes, each node running 40 processes, thus fully utilizing its 80 cores. This script assumes full nodes are used, thus <code>ntasks-per-node</code> should be 40 (on Béluga). For best performance, NAMD jobs should use full nodes. | This example uses 80 processes in total on 2 nodes, each node running 40 processes, thus fully utilizing its 80 cores. This script assumes full nodes are used, thus <code>ntasks-per-node</code> should be 40 (on Béluga). For best performance, NAMD jobs should use full nodes. | ||