[CP2K-user] [CP2K:11228] error: sum of local cols not equal global cols

[Krack Matthias (PSI)]

Dear Fernan

I cannot reproduce that error with your input files using the current cp2k trunk (nor the 6.1 release) version. You are possibly using a miscompiled cp2k executable.

HTH

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Fernan Saiz
Sent: Sonntag, 3. Februar 2019 10:49
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:11228] error: sum of local cols not equal global cols

Dear all,
I am trying to run a geometry optimization of a unit cell of MoS2 with CP2k compiled with gcc on my desktop. Please see input script files. The problem that I face is that cp2k aborts the simulation with the following error: 'sum of local cols not equal global cols'. The last lines of the log.out file look like:

                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Outer loop SCF in use
                        No variables optimised in outer loop
                        eps_scf                                         1.00E-05
                        max_scf                                             1000
                        No outer loop optimization
                        step_size                                       5.00E-01
 mepos           0           0 numpe           1           1
 ncol_global         104
 nrow_global         104
 ncol_locals           0
 nrow_locals           0

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                 sum of local cols not equal global cols              *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                   fm/cp_fm_struct.F:254 *
 *******************************************************************************

I have extensively used cp2k and I usually modify little my input script files for each system, including the main one (mos2.inp) for this case, so I suspect that the error cannot reside on the DFT parameters I employ. However, this is the first time I face this error. Furthermore, if I run this script with a version of CP2k compiler with Intel on a cluster, I get a segmentation fault of the type: forrtl: severe (174): SIGSEGV, segmentation fault occurred.

I would really appreciate any help.

Best regards,
 - Fernan Saiz, PhD
Materials Science Institute of Barcelona (ICMAB-CSIC)
Campus de la UAB, Bellaterra, Spain
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