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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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The following versions have been installed:
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Module file |
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Prerequisites | ||
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Deprecated versions | ||
gaussian/ |
16.C02 | ||
CPU CLX partition | ||
| Gaussian 16 Rev. C.02 | gaussian/16.C02 | |
| - | ||
CPU Genoa partition | ||
| Gaussian 16 Rev. C.02 | ||
gaussian/ |
16.C02 | - | |
GPU A100 partition | ||
| Gaussian 16 Rev. C.02 | gaussian/16.C02 | cuda/11.8 |
GPU Job Performance
GPUs are effective for DFT calculations, for both the ground and excited states for larger molecules. However, they are not effective for smaller jobs or for use in post-SCF calculations such as MP2 or CCSD.
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#!/bin/bash #SBATCH --time=12:00:00 # expected run time (hh:mm:ss) #SBATCH --partition=standard96cpu-clx:ssd. # Compute Nodes with installed local SSD storage #SBATCH --mem=16G # memory, roughly 2 times %mem defined in the input name.com file #SBATCH --cpus-per-task=16 # No. of CPUs, same amount as defined by %nprocs in the filename.com input file module load gaussian/16.C02 g16 filename.com # g16 command, input: filename.com |
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