CPASSERT failed

kazimieras tamoliunas

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Sep 11, 2019, 4:15:56 AM9/11/19

to cp2k

Hello,

i'm trying to restart geometry optimisation after maximum number of optimisation steps was reached, without reaching threshold values. I'm trying to restart a calculation from *-1.restart.bak-3 input file, but i run into this CPASSERT problem:

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

* ___ *

* / \ *

* [ABORT] *

* \___/ CPASSERT failed *

* | *

* O/| *

* /| | *

* / \ atoms_input.F:121 *

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

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

5 read_atoms_input

4 coordinate_control_READ_COORDINATE

3 coordinate_control

2 topology_control

1 CP2K

I'm asking because there is no apparent reason for this behaviour. If i start the calculation from my own input file, everything goes well. Maybe someone has a clue of why is this happening?

Regards,

Kazimieras Tamoliūnas

kazimieras tamoliunas

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Sep 11, 2019, 4:31:37 AM9/11/19

to cp...@googlegroups.com

Input file specified atomic coordinates and topology section, which was absent in my input file. That was a thing that caused the error. Sorry for interrupting.

Regards,

Kazimieras

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