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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 Revision C.02 | /sw/chem/g16/g16_C02/skl/g16 | gaussian/g16_revC02 |
Modules for running on GPUs | ||
| Gaussian 16 Revision C.02 | /sw/chem/g16/g16_C02/a100/g16 | gaussian/g16_revC02 |
Job submissions
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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/g16_revC02
g16 < filename.com > filename.log # g16 command, input: filename.com, output: filename.log
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%chk=filename.chk %mem=16GB %nprocs=16 # method chkbasis guess=read geom=allcheck opt=restart |
#restart
Restart vibrational frequency computation from the checkpoint file.
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%chk=filename.chk %mem=16GB %nprocs=16 # restart |
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