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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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Since only the "shared-memory multiprocessor" parallel version is supported, your jobs can use only one node and up to 96 maximum cores per node.
CPU job script example
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#!/bin/bash #SBATCH --time=12:00:00 # expected run time (hh:mm:ss) #SBATCH --partition=standard96: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 |
GPU jobs
Since only the "shared-memory multiprocessor" parallel version is supported, your jobs can use only one node up to 4 GPUs per node.
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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=16G # memory, roughly 2 times %mem defined in the input name.com file
#SBATCH --cpus-per-task=16 # 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 gaussian/16.C02
g16 filename.com # g16 command, input: filename.com |
Restart calculations from checkpoint files
opt=restart
Restart molecular geometry optimization from checkpoint file. All existing information; basis sets, wavefunction and molecular structures during the geometry optimization can be read from the checkpoint file.
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