Michelle Coote

Computer Aided Chemical Design

Supercomputer Usage

APAC User Guide

Leaf on Thu Mar 17 13:44:48 2011

Before you start using supercomputer facility, make sure you read this User Guide! http://nf.nci.org.au/facilities/userguide/



Monitor Resources

Leaf on Thu Mar 17 13:55:32 2011

quotasu displays the usage report for project and user. If the service unit has all been used, please submit jobs with the other project code. Otherwise your jobs priority will be lowered.

nf_limits displays imposed limits and charging rates relevant to the machine it is run on. You can type "nf_limits -n ncpus" to check the limits for $ncpus cpus.

short_files_report.py displays the /short directory usage. In cases where you get an email about the /short file quota limits exceeded, please login to supercomputer and check if you are the offender!!

In addition to these, you can also check your supercomputer time and storage usage with the following command, might be slightly easily than summing up your own.
login to vayu, and do /projects/x69/usage
or
for those on linux, you can do /cootegrp/bin/usage locally without login into vu.



ADF on raijin

Rika (via Leaf) on Thu Jun 27 11:49:21 2013

If you use standard adf input files, you may find some error message related to permission denied..
To work around it, you can use the old-style ADF input and creating atom fradments separately like:
#!/bin/sh
$ADFBIN/adf < create H file=$ADFRESOURCES/TZP/H
xc
GGA BP86
end
end input
eor
mv TAPE21 t21.H
$ADFBIN/adf < create C file=$ADFRESOURCES/TZP/C
xc
GGA BP86
end
end input
eor
mv TAPE21 t21.C
#------------------------------------------

$ADFBIN/adf << EOR

etc etc
EOR


Also, Andrey who is working on the HP-MPI made /short/public/adf-data and you can point ADFRESOURCES to that or copy /apps/adf/adf2013.01/atomicdata to your own space and point to that.

Also, > 16 cpus isn't working yet so can you stick to one node?



raijin quick reference guide

Anya on Tue Feb 18 12:09:32 2014

Please see this extremely handy Raijin info-sheet - http://nci.org.au/access/getting-help/raijin-quick-reference- guide/ - to find out what's being backed up, how to check your resources usage, access various software etc. Thanks Leaf for a hint.