[DFTB-Plus-User] MPI problem for DFTB+ 18.1

[NaOH]

Hi
I'm running DFTB+ 18.1 with MPI support and meet a problem doing molecular dynamics. All the output files stop updating at fixed point for a specific run, such as MD step 38 scf step 2 or MD step 22 scf step 10. No error messages with DEBUG=2 (wonder if it works). I try compiling with INTEL MKL 2018/2017 and MPICH 3.2.1/3.2/1.5 and the results are the same. Running dftb+ without MPI works properly. Someone have any ideas on what is going wrong? Thank you!




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Best regards


NaOH
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