[molpro-user] -W wfdir problem

Dr Seth OLSEN s.olsen1 at uq.edu.au
Tue Jun 21 04:22:53 BST 2005


The answer to this problem is likely the use of the -<file-number> 
<dir> option.  This places the file number <file-number> in 
wavefunction <dir> during runtime.  This is as opposed to say, -W 
which copies the wavefunction file to a permenent directory _after_ 
job completion - this may be a problem if the working directory is not 
visible or becomes deleted if the job fails, as in some cluster 
facilities.  An example usage would be:

molpro -2 `pwd` inputfile.com

Where the bash command pwd and the command-replacement `` operators 
have been used.




Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 


----- Original Message -----
From: Rika Kobayashi <rxk900 at anusf.anu.edu.au>
Date: Thursday, June 16, 2005 12:24 pm
Subject: [molpro-user] -W wfdir problem
> Hello,
> We are having problems with storage of our wavefunction files, 
> with both the
> default
> -W$PBS_O_WORKDIR    # directory to store permanent copies of wf 
> files (2,3)
> and overriding command line
> molpro -n 1 -W . input
> seemingly ignored to put the .wfn file into our transient scratch 
> spacewhich is where we have set our rundir.
> We have our own implementation of mpirun which we have to modify 
> to handle
> certain environment variables so I suspect that may be the case 
> here but
> I'm having trouble finding what needs to be set and where.
> I can see wfndir getting interpreted correctly in molpro.c,
> I can see where the .wfn file gets opened in filass.f
> but I can't find the connection between the wavefunction directory 
> and the file open.
> We know we can work around this by setting -d to the cwd but this 
> generates a lot
> of unwanted files especially when running in parallel.
> Full filenames in the input as FILE,2,FULLPATH/wfn.wfn doesn't 
> seem to work
> (possibly because it's more than 32 characters).
> At the moment we are copying back the .wfn file from our scratch 
> space at the end
> of the job but obviously this is unsatisfactory if the job doesn't 
> complete.
> We have an SGI Altix 3700 BX2 running SUSE Linux and otherwise 
> seems to be running
> Molpro without problems.
> Rika
> -------------------------------------------------------------------
> ----------
> Dr Rika Kobayashi                	
> ANU Supercomputer Facility        	phone: (02) 6125 5986
> Australian National University          fax:   (02) 6125 8199
> Canberra, ACT 0200,                	email: 
Rika.Kobayashi at anu.edu.au
> Australia                               
> http://www.anusf.anu.edu.au/~rxk900--------------------------------
> ---------------------------------------------

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