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

[NaOH]

Hi Ben,


Last week, I sent the input files to benjamin.hourahine at strath.ac.uk. I wonder if you receive them. Thank you!




Best regards


NaOH
 




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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!
       
       
       
       
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                                 Best               regards
             
             
             NaOH
           
         
       
        
       
              
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