How to use 2NNMEAM+Qeq in-house code "KISSMDQ"

by 지준호 posted Aug 01, 2022
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Not like the LAMMPS, the “KISSMDQ” can’t calculate using parallel process so it is very slow. LAMMPS will be optimized in the future but not now.

 

you need to study how to use KISSMDQ.

I attached some files

  1. Kissmdq examples : examples of running kissmdq
    1. To run : “kissmdq md incar.~~” (~~=input script name)
    2. kissmdq = the program file after the compilation in step 2. (first, it will be “a.out”)
  2. Kissmdq_source_code : after you unzip the code, go inside the directory and do  “ifort main.f90” which is the process for fortran compile.
  3. Kissmdq_manual : introduction of input script

 

I hope this will help your research

Kind regards

Joonho Ji


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