<div dir="ltr"><div>Dear all,</div><div>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:</div><div><br></div><div>                        --------------------------------------------------------<br>                        level_shift [a.u.]:                                 0.00<br>                        --------------------------------------------------------<br>                        Outer loop SCF in use <br>                        No variables optimised in outer loop<br>                        eps_scf                                         1.00E-05<br>                        max_scf                                             1000<br>                        No outer loop optimization<br>                        step_size                                       5.00E-01<br></div><div> mepos           0           0 numpe           1           1<br> ncol_global         104<br> nrow_global         104<br> ncol_locals           0<br> nrow_locals           0<br><br> *******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/                 sum of local cols not equal global cols              *<br> *    |                                                                        *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                                   fm/cp_fm_struct.F:254 *<br> *******************************************************************************</div><div><br></div><div>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.</div><div><br></div><div>I would really appreciate any help.</div><div><br></div><div>Best regards,</div><div> - Fernan Saiz, PhD</div><div>Materials Science Institute of Barcelona (ICMAB-CSIC)</div><div>Campus de la UAB, Bellaterra, Spain<br></div></div>