Auszug
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.

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

For example, for 2 GPUs, a job which uses 2 CPUs would use the following Link 0 commands:

%CPU=0-
1 #Control CPUs are included in this list. %GPUCPU=0,1=0,1

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1 #Control CPUs are included in this list.
%GPUCPU=0,1=0,1

Using 4 GPUs use the following Link 0 commands:

%CPU=0-3 #Control CPUs are included in this list.
%GPUCPU=0,1,2,3=0,1,2,3

Example for CPU calculations:

~ $ salloc -t 00:10:00 -p standard96:ssd -N1 --tasks-per-node 24
~ $ g16 filename.com

For Exmaple for GPU calculations:

~ $ salloc -t 00:10:00 -p gpu-a100 -N1 --ntasks=32
~ $ g16 filename.com

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