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.
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