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a computational chemistry application provided by Gaussian, Inc. |
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Please contact support with a copy of the following statement, to add your user ID to the Gaussian UNIX group.
Limitations
Gaussian 16 is available at NHR@ZIB.
"Linda parallelism", Cluster/network parallel execution of Gaussian, is not supported at any of our systems. Only "shared-memory multiprocessor parallel execution" is supported, therefore no Gaussian job can use more than a single compute node.
Description
Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling.
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%GPUCPU=gpu-list=control-cpus
Interactive jobs
For CPU calculations:
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| title | GPU job script |
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| linenumbers | true |
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~ $ salloc -t
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00:10:00
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-p
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standard96:ssd
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-N1
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--tasks-per-node
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24
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| title | GPU job script |
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| linenumbers | true |
~ $ g16 filename.com
Restart calculations from checkpoint files
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