[molpro-user] Temporary MOLPRO files

naundorf at chemie.fu-berlin.de naundorf at chemie.fu-berlin.de
Thu Oct 15 20:13:07 BST 2009

Dear MOLPRO users,
I have a few questions about the temprary file handling of MOLPRO:

-is there any way to make the temp files persistent (i.e. no unlink system
call after creation)? I found the old message from 2003 about the 
'-DKEEPTEMP' parameter during compiletime, but maybe now there is some
simpler commandline option or MOLPRO input command for that now. (The
unlinked temporary files interact not favourably with the checkpointing
system of our computer center, so they would like 'normal' ones.)

-is there any good way to calculate (or at least guess) the size of the
temp files which will be created just by parsing the input? (Again our
computing center - if they start too many high I/O jobs at the same time
their disks either fill up completely or get killed from too much
throughput. Ideally they plan to sort the jobs to mix high and low I/O
jobs automatically on each of their nodes, without calling the resident
MOLPRO expert to count the number of basis functions and integrals for
each job.)

Holger Naundorf

Dr. Holger Naundorf
naundorf at chemie.fu-berlin.de
Freie Universität Berlin
Phone (++49)(+30)838-55383

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