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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
@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.
I' have installed orca and xtb, but when I run the example code, it gives the error as below
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