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

[Fernan Saiz]

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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