[CP2K-user] [CP2K:11527] cp2k.psmp and cp2k.popt on the test systems H2O-128 and H2O-32

[hut... at chem.uzh.ch]

Hi

this is a very strange behavior. I'm not able to reproduce this
on my system. The error points to a severe problem with the
basis set or the geometry. However, that is not possible
as the same input runs with the popt executable. Leaves
a problem with the threaded libraries, but why is then the
other example working?
I can only suggest to further investigate the problem by running
more tests using different number of OMP threads 1,2,4 and different
number of MPI threads.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Torstein Fjermestad" 
Sent by: cp... at googlegroups.com
Date: 04/03/2019 05:19PM
Subject: [CP2K:11527] cp2k.psmp and cp2k.popt on the test systems H2O-128 and H2O-32

Dear cp2k users, 

I have run some tests of cp2k.psmp and cp2k.popt on the test systems H2O-128 and H2O-32.
I did three tests (labelled TEST 1, TEST 2, and TEST 3), and the details are shown below.

The summary of the results is that cp2k.psmp fails for H2O-128, but not for H2O-32.
Is this an expected result? 
Has anyone tested cp2k.psmp for these systems before?

Thanks in advance for your help.
Regards,
Torstein 
 



TEST 1: 
Test system H2O-128 (https://github.com/cp2k/cp2k/blob/master/tests/QS/benchmark/H2O-128.inp)
Executable: cp2k.psmp
The calculation was run on 4 nodes, 16 tasks per node, and 2 threads per task.
This resulted in the following error message:


 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/    Cholesky decompose failed: the matrix is not positive definite or *
 *    |                              ill-conditioned.                          *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                  fm/cp_fm_cholesky.F:94 *
 *******************************************************************************


 ===== Routine Calling Stack =====

           10 cp_fm_cholesky_decompose
            9 make_full_inverse_cholesky
            8 make_preconditioner
            7 prepare_preconditioner
            6 init_scf_loop
            5 scf_env_do_scf
            4 qs_energies
            3 qs_forces
            2 qs_mol_dyn_low
            1 CP2K

TEST 2:
Test system H2O-128 (https://github.com/cp2k/cp2k/blob/master/tests/QS/benchmark/H2O-128.inp)
Executable: cp2k.popt
The calculation was run on 4 nodes and  32 tasks per node.
This resulted in a normal termination of the program

TEST 3:
Test system: H2O-32 (https://github.com/cp2k/cp2k/blob/master/tests/QS/benchmark/H2O-32.inp)
Executable: cp2k.psmp
The calculation was run on 4 nodes, 16 tasks per node, and 2 threads per task.
This resulted in a normal termination of the program





  
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