[CP2K-user] [CP2K:15697] F: 617 error

[Krack Matthias (PSI)]

Check the atomic coordinates. That error is usually triggered by too short interatomic distances.

M.

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Pasan Henadeera
Gesendet: Dienstag, 6. Juli 2021 16:46
An: cp2k <cp... at googlegroups.com>
Betreff: Re: [CP2K:15697] F: 617 error

Thanks. That error was resolved. However I am now facing a different error.

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                GEOMETRY wrong or EMAX_SPLINE too small!              *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                               fist_neighbor_lists.F:607 *
 *******************************************************************************

On Tuesday, July 6, 2021 at 8:04:31 PM UTC+5:30 Matthias Krack wrote:
There is a “*” missing for the multiplication in the line
ABC 5.430697500${SCALE_FACTOR} 5.430697500*${SCALE_FACTOR} 5.430697500*${SCALE_FACTOR}

M.

Von: c... at googlegroups.com <c... at googlegroups.com> Im Auftrag von Pasan Henadeera
Gesendet: Dienstag, 6. Juli 2021 16:25
An: cp2k <c... at googlegroups.com>
Betreff: [CP2K:15695] F: 617 error

Hi, I tried to adapt the NaCl cell optimization tutorial for Bulk Si. However, I am facing the following error. Is there any way of figuring what this error points to in my input script?

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                               input/input_parsing.F:617 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            6 val_create_parsing
            5 section_vals_parse
            4 section_vals_parse
            3 section_vals_parse
            2 section_vals_parse
            1 read_input
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
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