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

[Torstein Fjermestad]

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





-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190403/06901cae/attachment.htm>