KPOINTS - Error CPASSERT in qs_collocate_density.F

Michele Gusso michel... at enea.it
Fri Jul 29 12:17:13 UTC 2016


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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160729/9e3e60ce/attachment.htm>


More information about the CP2K-user mailing list