[molpro-user] illegal implementation problem in openw?

Grigory Shamov Grigory.Shamov at umanitoba.ca
Tue Apr 1 16:05:42 BST 2014

Hi All,

Our users encountered a strange problem; for some of the jobs Molpro stops
right after reading basis set:


Recomputing integrals since basis changed

Using cartesian basis functions

Library entry C      S cc-pVDZ              selected for orbital group  1
Library entry F      D cc-pVDZ              selected for orbital group  7

impl= 2
? Error
? Illegal implementation number
? The problem occurs in openw

Could you please suggest, what could be the reason for it?

The "openw" routine seem to be a file opener? This build of Molpro 12.1 is
a shared file, MVAPICH2 and this particular job ran on 2 cores of a single
node, using $TMPDIR on a globally shared filesystem.

Grigory Shamov

HPC Analyst, Westgrid/Compute Canada
E2-588 EITC Building, University of Manitoba
(204) 474-9625

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