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

[G Mahesh]

Dear Andy,

Here is the files those you have asked for.

Thanks,
Mahesh.


On Mon, Jul 1, 2013 at 11:08 PM, Andy May <MayAJ1 at cardiff.ac.uk> wrote:

> Mahesh,
>
> Please could you post both the CONFIG file and lif_msmrci output file so
> we can try to reproduce the problem.
>
> Best wishes,
>
> Andy
>
>
> 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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>>
>>
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