[CP2K:8021] KPOINTS - Error CPASSERT in qs_collocate_density.F

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

Hi

this bug has been fixed recently (rev. 17026) in the SVN version
of the code.

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: Michele Gusso 
Sent by: cp... at googlegroups.com
Date: 07/29/2016 02:17PM
Subject: [CP2K:8021] KPOINTS - Error CPASSERT in qs_collocate_density.F

Dear CP2K developers,
I am trying to use KPOINTS with cp2k-3.0.
I can run the test c_1.inp (directory tests/QS/regtest-kp-1) with NREP 1
(i.e. MULTIPLE_UNIT_CELL 1 1 1) and NREP 2, but with NREP 3 I get the following error:
 ******************************************************************************* *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                             qs_collocate_density.F:1827 *
 *******************************************************************************

 ===== Routine Calling Stack =====
            7 calculate_rho_elec
            6 qs_rho_update_rho
            5 scf_env_initial_rho_setup
            4 init_scf_run
            3 qs_energies
            2 qs_forces
            1 CP2K

I used up to 192 processors. CP2K vers 3.0 compiled with ifort 14.0 + openpmi 1.4.3 + mkl 11.1
Best regards,
Michele.




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