[molpro-user] illegal implementation problem in openw?

[Grigory Shamov]

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
[skipped]
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