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

Andy May MayAJ1 at cardiff.ac.uk
Wed Sep 11 16:14:39 BST 2013


Please do not worry about fciqmc related failures, these are known 
problems and already reported in our bug list.

The SLAPAF problem will be fixed in the upcoming 2012.1.5 release, but 
you can already download the 'nightly' tarball which contains the fix.

Best wishes,


On 11/09/13 14:43, G Mahesh wrote:
> 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 terminal
>   **** 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
>   Grad
>   length,nsAtom=            477747328                    3
> contest_lih2_D0D1.test: ERRORS DETECTED: non-zero return code ...
> inspect output
> 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.
> Thanks,
> Mahesh
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