[molpro-user] -W wfdir problem

[Nick Wilson]

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.
  molpro.c:720
  /* include procedure files */
These files are copied from wfndir into rundir.
  molpro.c:455
  /* 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
  molpro.c:646
  /* 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
> -----------------------------------------------------------------------------
>