Set the memory to about 70-80% of your total available RAM to avoid swapping. %mem=32GB Use code with caution. Processors ( %nprocshared ) Define the number of cores to use. %nprocshared=16 Use code with caution. Scratch Space ( GAUSS_SCRDIR )
Linux handles file I/O differently than Windows. To prevent "disk full" errors: Clean your GAUSS_SCRDIR regularly.
Environment variables not set. Re-source ~/.bashrc or add lines to ~/.bash_profile .
Also verify that rsh or ssh works without password: gaussian 16 linux
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#!/bin/bash #PBS -l nodes=2:ppn=16 #PBS -l walltime=24:00:00 #PBS -N GaussJob
Summary
Mastering Gaussian 16 on Linux: Installation, Configuration, and Performance Optimization
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If your system utilizes the C shell, add these lines to your configuration file instead: Set the memory to about 70-80% of your
%chk=water_opt.chk %mem=16GB %nprocshared=8 #p opt freq B3LYP/6-31G(d) Water molecule geometry optimization 0 1 O 0.00000000 0.00000000 0.11779000 H 0.00000000 0.75545300 -0.47116100 H 0.00000000 -0.75545300 -0.47116100 Use code with caution. Critical Directives:
Do you need assistance configuring like GaussView or FormChk?