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odd error 2016.2

Posted: 28 Jun 2017, 11:27
by michaljz

I have installed and I am beginning to use DALTON2016.2 on a new computer.
There is a problem with a relatively small job, please find attached
the *dal, *.mol files and the output.

It is a small basis set DFT calculation of spin-spin coupling constants
in a medium size molecule, and the problem is odd because:

a) the job runs fine when I eliminate the DSO term,
b) the job runs fine when I eliminate symmetry! (forbid it in mol file)
- although a priori it becomes larger and more complicated
c) the job runs fine on two other computers where I have 2013 and 2015
Dalton versions.

The error is always "Segmentation fault", always in or immediately after
the DSO term, and might be related to the linking of system
libraries ( etc).

However, we have tried a dozen or more combinations, scalar and parallel,
with Intel MPI and OpenMPI; most of them pass succesfully ALL the provided
Dalton tests, habdle this calculation without symmetry, but not a single
compiled version managed to complete this calculation with symmetry.

All suggestions will be welcome.

Michal (Jaszunski)