[molpro-user] failed test jobs

Andy May MayAJ1 at cardiff.ac.uk
Mon Dec 6 20:59:24 GMT 2010


Yes, we've seen this with Intel 12 compiler. It appears due to
over-aggressive optimization of some files by the compiler. For your
system (64-bit Linux) the solution is to modify CONFIG such that:

OPT1=explicit_util.f cclocal.f utlmar.F matrix1.F

then remove the object files:

rm -f src/explicit/explicit_util.f
rm -f src/local/cclocal.f
rm -f src/blas/utlmar.F
rm -f src/blas/matrix1.F

and run 'make' to recompile the appropriate files.

Once we've found the solution for 32-bit machines there will be an
official patch to 2010.1 which will do the above automatically.

Best wishes,


On 06/12/10 19:06, Mintz, Benjamin J. wrote:
> Dear Users,
> I recently built a serial version of molpro 2010.1 for a linux cluster
> containing dual quad-core nehalem processors, and I had four test jobs
> fail.  All four testjobs ended with the error "The problem occurs in
> ccsd_loc".  I am currently not planning on performing LCCSD
> computations, and I was wondering if I need to be concerned with these
> failed test jobs.  I attached one of the .errout files as an example.  I
> would appreciate any help.
> Thanks,
> Benjamin J. Mintz
> Research Associate, Postdoctoral
> Oak Ridge Leadership Computing Facility (OLCF)
> Oak Ridge National Laboratory
> Phone: (865) 574-6639
> Email: mintzbj at ornl.gov <mailto:mintzbj at ornl.gov>
> Gmail: bm0037 at gmail.com <mailto:bm0037 at gmail.com>
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