[molpro-user] -W wfdir problem

Nick Wilson WilsonNT at Cardiff.ac.uk
Fri Jun 17 09:59:32 BST 2005

Dear Rika,

The management of named files is handled in the front-end in 
utilities/molpro.c before and after calling the main molpro executable 
and so has no interaction with mpirun.

Before launching the main executable the input file is parsed and the 
named files determined.
  /* include procedure files */
These files are copied from wfndir into rundir.
  /* process input file .. replacing and remembering files */
The molpro exectuable is then run and when it exits the named files are 
moved back into wfndir
  /* copy files */

Best wishes,
Nick Wilson

Rika Kobayashi wrote:
> 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 space
> which 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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