howto:gpu_namd
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| Both sides previous revision Previous revision Next revision | Previous revision | ||
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howto:gpu_namd [2014/03/10 14:08] swyngaard Added test example case |
howto:gpu_namd [2021/12/09 16:42] (current) |
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| ==== PBS job script ==== | ==== PBS job script ==== | ||
| - | Below is the PBS job script for executing the job on two GPU nodes: | + | Below is the PBS job script for executing the job on two of the six available |
| <file bash namd.pbs> | <file bash namd.pbs> | ||
| #!/bin/bash | #!/bin/bash | ||
| - | #PBS -N test_apoa1 | + | #PBS -N test_namd |
| #PBS -l select=2: | #PBS -l select=2: | ||
| #PBS -l walltime=12: | #PBS -l walltime=12: | ||
| Line 44: | Line 44: | ||
| ==== Expected output ==== | ==== Expected output ==== | ||
| Your output should look similar to the following: | Your output should look similar to the following: | ||
| - | <file expected.out> | + | < |
| Charm++> Running on MPI version: 2.1 | Charm++> Running on MPI version: 2.1 | ||
| Charm++> level of thread support used: MPI_THREAD_SINGLE (desired: MPI_THREAD_SINGLE) | Charm++> level of thread support used: MPI_THREAD_SINGLE (desired: MPI_THREAD_SINGLE) | ||
/app/dokuwiki/data/attic/howto/gpu_namd.1394453291.txt.gz · Last modified: 2021/12/09 16:42 (external edit)
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