F: 617 error

[Pasan Henadeera]

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.

[Krack Matthias (PSI)]

There is a “*” missing for the multiplication in the line

ABC 5.430697500${SCALE_FACTOR} 5.430697500*${SCALE_FACTOR} 5.430697500*${SCALE_FACTOR}

 

M.

 

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[Pasan Henadeera]

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 *

 *******************************************************************************

[Krack Matthias (PSI)]

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

 

M.

 

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[Pasan Henadeera]

Thank you very much.