[CP2K-user] [CP2K:12448] Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL

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

Hi

your input file runs without problems on my local build (Trunk version).
>From your output I see that the gradient in the first iteration is
much to large (7837.47846158 should be 0.75558761). Probably, the MKL
error is just a follow up problem.

Can you run different executables (sopt, sdbg, popt) with extended
output (PRINT_LEVEL HIGH)?

regards

Juerg Hutter
--------------------------------------------------------------
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: "Nick Dunn" 
Sent by: cp... at googlegroups.com
Date: 10/31/2019 08:28PM
Subject: [CP2K:12448] Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL

I am a systems administrator working with a user who is seeing an MKL error while running cp2k. Specifically, the error message is:

"  Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.

Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.

Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.

Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.

Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
{    1,    1}:  On entry to
DSTEQR parameter number  -31 had an illegal value
{    0,    0}:  On entry to
DSTEQR parameter number  -31 had an illegal value"

The version of cp2k is 6.1, built against gcc 7.2.0, openmpi 3.0.0, and mkl 2018. The build passes the full set of regtests. I am attaching the build notes, input files, and job script to this message. Any ideas as to what might be going on?

Regards,
- Nick  
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[attachment "Si_bulk8.pbs" removed by Jürg Hutter/at/UZH]
[attachment "Si_bulk8.out" removed by Jürg Hutter/at/UZH]
[attachment "Si_bulk8.inp" removed by Jürg Hutter/at/UZH]
[attachment "GTH_POTENTIALS_Si.dms" removed by Jürg Hutter/at/UZH]
[attachment "BASIS_SET_Si.dms" removed by Jürg Hutter/at/UZH]