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Usage
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module displayload gaussian/g16 OR module displayload gaussian/g16legacy OR module displayload gaussian/g03 |
Gaussian 03
Installation
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#!/bin/bash #PBS -N gaussian1 #PBS -m abe #PBS -M YourEmail@griffith.edu.au #PBS -l select=21:ncpus=21:mem=12gb module load gaussian/g03 source $g03root/bsd/g03.profile source $HOME/.bashrc echo "Starting job: " cd $PBS_O_WORKDIR g03 <<END > $PBS_O_WORKDIR/Myoutput.out <gaussian stuff here> |
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#!/bin/bash #PBS -N gaussianG09 #PBS -m abe #PBS -M YourEmail@griffith.edu.au #PBS -l select=1:ncpus=2:mem=3gb module load gaussian/g09 source $g09root/bsd/g09.profile source $HOME/.bashrc echo "Starting job: " cd $PBS_O_WORKDIR g09 <<END > $PBS_O_WORKDIR/pinene_2.com.out %mem=3GB %NProcshared=2 %nproc=2 %chk=pinene_2.com.chk #P rb3lyp/6-31G* FREQ iop1=timestamp Alpha-pinene 0,1 C,-0.1273692137,-0.6462988969,-0.7524944873 C,-1.4477041451,-0.2794851567,-0.0867213008 C,-2.5860464422,-1.2583783257,-0.1391304784 C,1.0856948669,-0.3322068693,0.2126188526 C,0.3211006941,0.5905762449,-1.5895340172 C,0.8727653221,1.1569894555,-0.2509716145 C,-0.2877726915,1.8205854739,0.5169186751 C,-1.509519224,0.9249157767,0.4994348271 C,0.9712833239,-0.6726944381,1.7005672426 C,2.4084796519,-0.9186471116,-0.3075889933 H,1.7573199543,1.8050219581,-0.2835783694 H,-0.4737704686,1.1570136799,-2.0846350548 H,1.105915281,0.3652327996,-2.3144053682 H,-0.1543420805,-1.63041802,-1.2341302178 H,1.0392245646,-1.7580982696,1.8515590322 H,1.7984173899,-0.2160067783,2.2599213205 H,0.0329682418,-0.3341838975,2.1448183521 H,2.426925411,-2.0066150881,-0.1652518889 H,3.256078334,-0.5002639995,0.2504468316 H,2.5858549208,-0.7228031753,-1.3687192518 H,-3.4806519207,-0.867446541,0.3570936649 H,-2.8519928168,-1.5058157478,-1.1766371331 H,-2.315284857,-2.2072614785,0.345418714 H,-2.4208684094,1.2742596113,0.9831044354 H,-0.5214551923,2.7956708978,0.0624986118 H,0.0101887933,2.0395771319,1.5539040849 END |
Sample PBS file for g16
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#!/bin/bash
#PBS -N G16Test
#PBS -m abe
#PBS -M yourEmail@griffithuni.edu.au
#PBS -l select=1:ncpus=1:mem=8gb
#PBS -j oe
#PBS -l walltime=10:00:00
###module load gaussian/g09
module load gaussian/g16
source $g16root/bsd/g16.profile
source $HOME/.bashrc
echo "Starting job: "
cd $PBS_O_WORKDIR
g09 <PA-opt_freq-conf-1.com> $PBS_O_WORKDIR/PA-opt_freq-conf-1.out |
Troubleshooting
line 9: /sw/Gaussian/g03.D01/bsd/g03.profile: Permission denied
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