[molpro-user] Test jobs failure problem with latest MOLPRO version 2012.1.4

G Mahesh gmahesh at students.iiserpune.ac.in
Wed Sep 11 14:43:41 BST 2013

Dear All,

Today I have installed latest MOLPRO version (2012.1.4) with global arrays
tool kit, gfortran, gcc as compilers, and intel MKL for BLAS libraries. In
the make test run, I have seen two types of problems or errors.

 First one is, After completing the job it's printing the below text on the
 **** File  h2o_fciqmc.xml does not validate (It happened for two jobs both
are doing fciqmc jobs)

Second one is related to SLAPAF method, it also happened with two tests
(contest_lih2_D0D1.test  & glycine_optsl.test ), the job is quitting with
out giving any error. The part of the out put is,

SLAPAF optimizer by R. Lindh entered
 length,nsAtom=            477747328                    3
contest_lih2_D0D1.test: ERRORS DETECTED: non-zero return code ... inspect

In the case of error type 1, I didn't get any .errout files like second
case so, I guess I can ignore that one. But, what should I have to do to
overcome the errror related to SLAPAF method.

I also have attached CONFIG file and one of the out put file which might
need to understand the problem.

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