QuantumATK V-2023.12-SP1 version released on Mar 11, 2024
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# ---------------------------------------------------------------- # Electrodes Calculation # ---------------------------------------------------------------- # sc 0 : Fermi Energy = 0.00000 Ry rank 0 in job 2 node01_40687 caused collective abort of all ranks exit status of rank 0: killed by signal 9
Try the latest version of MPICH2, 1.0.8. It is hard to say what the problem might be. Could even be a bug in the application.