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

[Ben Hourahine]

Hello NaOH,

Is this repeatably always at the same point or after different (random)
numbers of iterations? Also is this on a single shared memory machine, a
homogeneous cluster or heterogeneous machines?

There are a number of possible MPI-related problems that might be
causing this, but without the input files I can't narrow this down (send
off list if you want me to look at them).

DEBUG=2 checks for problems that are not communication related, instead
looking for things like array bound errors and some numerical errors.

Regards

Ben

On 16/07/18 15:46, NaOH wrote:
> 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!
>
>
> ------------------
> Best regards
>
> NaOH
>  
>
>
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      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
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