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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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#!/bin/bash #SBATCH --time=12:00:00 # expected run time (hh:mm:ss) #SBATCH --partition=gpu-a100 # Compute Nodes with installed local SSD storage #SBATCH --nodes=1 # number of compute node #SBATCH --mem=32G # memory, roughly 2 times %mem defined in the input name.com file #SBATCH --cpus-per-task=1 # No.CPUs plus the number of control CPUs same amount as defined by %cpu plus %GPUCPU in the filename.com input file #SBATCH --gpus-per-task=4 # No. GPUs same amount as defined by %GPUCPU in the filename.com input file module load cuda/11.8 module load gaussian/16.C02 g16 filename.com # g16 command, input: filename.com |
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