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Improve restart handler #201

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cpignedoli opened this issue Oct 30, 2023 · 0 comments
Open

Improve restart handler #201

cpignedoli opened this issue Oct 30, 2023 · 0 comments

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@cpignedoli
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There are cases where it is clear from the CP2K output (ABORT) that the input file is wrong and attempting to restart a failed calculation is useless. We should detect these cases and avoid restarting.

*******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/  The requested basis set <ZVP-MOLOPT-GTH-Q6> for element <O> was not *
 *    |                 found in the basis set files <BASIS_MOLOPT>            *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                          aobasis/basis_set_types.F:1515 *
 *******************************************************************************

On the other hand, it could happen that restarting cp2k fails because the writing of a .wfn did not complete, in that case, it would be convenient to have the handler point to the latest available .wfn.bak file

Extrapolation method: initial_guess
At line 833 of file /run/user/21827/easybuild/build/CP2K/9.1/CrayGNU-21.09/cp2k-9.1/src/qs_mo_io.F (unit = 1, file = './parent_calc/aiida-RESTART.wfn')
Fortran runtime error: End of file
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