[molpro-user] I/O error with large basis sets

Alan amn41 at cam.ac.uk
Wed Aug 6 10:11:14 BST 2014

I’m trying to perform a RKS calculation with an aug-cc-pv5Z basis set. It runs well with a smaller (triple-zeta) basis, but with the 5Z I always get an error 

 ERROR WRITING        32768 WORDS AT OFFSET14331453987. TO FILE 1  IMPLEMENTATION=df   FILE HANDLE=  1012  IERR=******
 ? Error
 ? I/O error
 ? The problem occurs in writew

I thought I had set the scratch space dirs correctly. I run molrpo as :

export TMPDIR=/path/to/scratch
molpros  -d ${TMPDIR} -W ${TMPDIR}/wfu jobname

the scratch dir seems plenty big! 

df -h /path/to/scratch returns

Size  Used Avail Use% Mounted on
224G  5.7G  207G   3% /path/to/scratch

Am I missing something about how to use large amounts of scratch space? Any help is very much appreciated.

Alan Nichol

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