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

G Mahesh gmahesh at students.iiserpune.ac.in
Mon Jul 1 17:47:31 BST 2013

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.


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