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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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| Version | Installation Path | modulefile |
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| Modules for running on CPUs | ||
| Gaussian 16 Rev. C.02 | /sw/chem/gaussian/g16_C02/skl/g16 | gaussian/16.C02 |
Modules for running on GPUs | ||
| Gaussian 16 Rev. C.02 | /sw/chem/gaussian/g16_C02/a100/g16 |
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GPU Job Performance
GPUs are effective for DFT calculations, for both ground and excited states for larger molecules. They are not effective for small jobs, and also not used effectively by post-SCF calculations such as MP2 or CCSD.
Job submissions
Besides your Gaussian input file you have to prepare a job script to define the compute resources for the job; both input file and job script have to be in the same directory.
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The GPUs to use for a calculation and their controlling CPUs are specified with the %GPUCPU Link 0 command. This command takes one parameter:
%GPUCPU=gpu-list=control-cpus
For example, 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=0,1Interactive jobs
For CPU calculations:
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Example for CPU calculations: water.com
Example for GPU calculations: DeOxyThymidine.com