[CP2K:7866] Re: "Cholesky failed" problems new in cp2k 3.0 and trunk versions

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Jun 28 13:57:44 UTC 2016


just wanted to confirm that I recently (version 3.0) have add a
feature that allows to define basis sets as a union from different
parts and sources.
Apparently this caused the problems described by Marcella for your case.



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: Marcella Iannuzzi 
Sent by: cp... at googlegroups.com
Date: 06/28/2016 03:45PM
Subject: [CP2K:7866] Re: "Cholesky failed" problems new in cp2k 3.0 and trunk versions

Dear Christian
the problem in your input is that the basis sets are given two times, once writing the coefficient directly in the input file and once through the basis set file. Hence, you have doubled the basis set functions, but adding two times the same functions. Hence the overlap matrix is ill conditioned. Just remove one of the two specifications in the input, for every kind, and it should work.
I assume that in the older version, the basis set was assigned only once, and the other part of the input was ignored.  
On Tuesday, June 28, 2016 at 2:15:49 PM UTC+2, Christian Tuma wrote:Dear cp2k developers,

one of our cp2k users at HLRN (Cray-XC machine) provided me with an MD input (230 atoms - Au slab plus CO molecule) that works flawlessly with cp2k versions 2.4 and 2.6.2, but fails with the recent 3.0 and current trunk versions. Here the error message is

"Cholesky failed: the matrix is not positive definite or ill-conditioned."

and appears just before the first SCF iteration. Switching off the preconditioning is a workaround, but then performance is very poor. I have attached all files necessary to reproduce the problem.

Some technical details: Tried with GCC 6.1 (with Cray's LibSci 16.03.1) and Intel 16.0.3 (with MKL), also in debug mode. Configured and linked against external libraries (ELPA, libint, libxc, libsmm, FFTW3). Always crashes with the 3.0 and trunk versions, no problems with 2.4 and 2.6.2. So the only thing that correlates with the crash is the cp2k release 3.0 and younger, it is certainly not due to the compiler or one of the external libraries ... 

Now I wonder whether something new was introduced since version 3.0 in the context of the preconditioning which causes the problem. Somebody who can advice?

Christian Tuma


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