[molpro-user] -W wfdir problem

Rika Kobayashi rxk900 at anusf.anu.edu.au
Thu Jun 16 03:24:42 BST 2005

We are having problems with storage of our wavefunction files, with both the
-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.


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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