[DFTB-Plus-User] Different trajectory and energies for different MDrestartFrequency and steps

[jsxz]

Dear all,
Thank you for your reply!
If EwaldParameter is not 0.0, it takes a long time running. May be more than three times than that  case  0.0.
    
I immediately try the same system with the same settings with the serial code, and consider EwaldParameter using around 0.1 to 0.2 as a value to compare with the obtained results.


    

I would be really thankful for any help.
 Best regards

Xiaobao Zhang

      
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