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

[Andy May]

Mahesh,

I tried with similar tools and saw no problem. Here some things to try:

1. It appears from the CONFIG file that this isn't a very recent tarball 
of Molpro. Can you try with either 2012.1.2 or nightly tarball instead?

2. If the machine has AVX instruction you will probably need to pass 
option -bug3990 to configure.

3. Gfortran 4.4 is quite an old version of Gfortran, actually the first 
version which was even capable of building Molpro. If (1) and (2) don't 
help, try installing a more recent version of the compiler.

For information, I used:

./configure -batch -gcc -gfortran -blaspath 
/opt/intel/composer_xe_2013.4.183/mkl/lib/intel64 -mpp -auto-ga-openmpi

which gave me a similar CONFIG to you.

Best wishes,

Andy

On 01/07/13 20:10, G Mahesh wrote:
> 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
> <mailto: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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