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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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salloc -t 00:10:00 -p standard96:ssd -N1 --tasks-per-node 24 |
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g16 filename.com |
Restart calculations from checkpoint files
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%chk=filename.chk %mem=16GB %nprocs=16 # restart |
Input file examples
Example for CPU calculations: water.com