[DFTB-Plus-User] MPI

[Vitaly Dozhdikov]

Dear Dr. Bálint !

At the moment DFTB+ is openMP parallel but not MPI parallel.
In last Year You wrote, that You are working on an MPI parallelized 
version of DFTB+.
How are things now? Will there be a version with MPI in this year?
I modeled a cell of liquid Si, consisting of 1152 atoms:
Steps = 8000,
TimeStep [Femtosecond] = 1.2,
Thermostat = None {  },
  KPointsAndWeights = {
0.250000000000000 0.250000000000000 0.250000000000000 1.00000000000000
-0.250000000000000 0.250000000000000 0.250000000000000 1.00000000000000
0.250000000000000 -0.250000000000000 0.250000000000000 1.00000000000000
-0.250000000000000 -0.250000000000000 0.250000000000000 1.00000000000000
   } ,
SCC = No.
Task runs on the Intel node with 12 CPU cores. And computation time was 
about 17 days.

Best regards,
Vitaly