[CP2K:7989] I have a problem with CPASSERT failed error in pw/pw_grids.F:881

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Jul 20 08:20:37 UTC 2016


the problem is related to the size of your calculation.
With the cutoff asked and a box of size 150 Angstrom you
request about 3.5 10^9 plane waves. 
CP2K can probably handle such large systems, as long as the 
number of plane waves per MPI process is smaller than 
2^31 (4 byte integer). I never tested such a case.

Looking at your system, I would suggest to use a (much) smaller box
or if you really want to do this, go to a very large computer
with many processor and a lot of memory.


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: "Chris K. Lee" 
Sent by: cp... at googlegroups.com
Date: 07/20/2016 04:57AM
Subject: [CP2K:7989] I have a problem with CPASSERT failed error in pw/pw_grids.F:881

I'm new to this program and trying to do an calculaiton with my system
I made an input but there's so many errors.
I corrected my mistakes step by step.
But I meet a problem which I can't figure it out what the problem is.
I attached my input and output.

 ===== Routine Calling Stack =====             8 pw_grid_distribute
            7 pw_grid_setup_internal
            6 pw_grid_setup
            5 pw_env_rebuild
            4 qs_env_rebuild_pw_env
            3 qs_env_setup
            2 qs_init_subsys
            1 CP2K


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[attachment "z3_ex20.inp" removed by Jürg Hutter/at/UZH]
[attachment "z3_ex20.out" removed by Jürg Hutter/at/UZH]

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