Molcas Forum

tyc86bwz52

Member

Registered: 2019-07-23

Posts: 1

OpenMolcas 8.4: Failing standard/additional tests with parallel runs

Dear all,
I managed to built serial as well as parallel versions (using Intel MKL) of the OpenMolcas 8.4 binaries both on behalf of Intel Parallel Studio XE
Composer 2015 and GCC 4.8.5 on a Scientific Linux 7.6 OS platform.
Wrt. the serial binaries, all standard and additional test, as being launched by "pymolcas verify", are passing successfully.
But, unfortunately, while using the parallel binaries, some of the prepacked tests within the standard (no. 055 and 076) and additional
group of tests (no. 381, 806, 811 and 812) fail cause of (minimal) violation of the predefined, respective tolerance criteria.
So, my question in this place: Have all the tests including their tolerance criteria been designed and tested so as to guarantee successful
results under conditions of parallel execution of OpenMolcas?

Thanks for your time and support

Regards
Sebastian

Sebastian Kraus
Team IT am Institut für Chemie

Technische Universität Berlin
Fakultät II
Institut für Chemie
Sekretariat C3
Straße des 17. Juni 135
10623 Berlin

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: OpenMolcas 8.4: Failing standard/additional tests with parallel runs

Short answer: No, the tests are not guaranteed to pass in parallel, and there are no regular verification runs in parallel. If the only failures are due to small numerical errors, you can be satisfied.