Comments (2)
dwbaron
commented on July 3, 2024
1
@t-young31 it seems the problem comes from mpi with orca, I try to use ash to do some quantum molecular dynamic simulation, and with multi cpu core the orca will crash and quit, after I change the core to only 1 finally I get the results.
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t-young31
commented on July 3, 2024
Hi @dwbaron, this looks like an ORCA error (autode.log.log: WARNING STDERR: '[acemap:2245125] Signal: Segmentation fault (11)\n'). Maybe there's some more helpful messages in the ORCA output file (1-2_shift/conformers/*.out)? It's probably worth checking if a parallel ORCA job works on its own too
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Related Issues (20)
- Better optimisers for NEB
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- Optimiser bugs
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- Increase default SCF cycles in Q-Chem HOT 2
- SMILES input -> molecule bug HOT 3
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- Failed to create a complete set of delocalised internal coordinates HOT 3
- Codecov pytest runs are not using xTB on windows CI runs
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- Problem with decarboxylation reactions HOT 4
- Solvent not being added with G09 for TS quick-reaction coordinate HOT 1
- Autode error "Could not get energy" for the XTB calculation HOT 2
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