[molpro-user] Problems during make MOLPRO_OPTIONS=-n4 test

Andy May MayAJ1 at cardiff.ac.uk
Mon Jul 1 18:38:58 BST 2013


Please could you post both the CONFIG file and lif_msmrci output file so 
we can try to reproduce the problem.

Best wishes,


On 01/07/13 17:47, G Mahesh wrote:
> Dear MOLPRO users,
> We have recently installed MOLPRO on our cluster having 64 cores using
> global arrays. During the installation, we have used all gfortran
> compilers except intel version of mkl for blas libraries.
> After installation, up to serial testing everything was fine. but, when
> we tried to run the test files with 4 cores then, the test job
> lif_msmrci.test is creating problem. It is stopping suddenly by printing
> the below error in the out put. I guess, it's related to memory issue.
> echo of the out put having error.
>   ? Error
>   ? micro iteration not converged
>   ? The problem occurs in cif12solve
> Strange error;  in the out put, it had done only 2 iterations and
> printing that micro iteration not converged.
> Please help me to resolve the problem.
> Thanks,
> Mahesh.
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