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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
The text was updated successfully, but these errors were encountered:
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.
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
The text was updated successfully, but these errors were encountered: