Invoke lammsp calculation after a Matlab/c++/Fortran evaluation

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1

Hi LAMMPS users,

I meet a problem in which the evaluation requires three separated packages. The first package, as shown in following image, is a Molecular Dynamics (MD) program. The second one is a Quantum Dynamics (DFT) program, and the last one is a Matlab/c++/Fortran program.

I would like to run a MD simulation followed by a DFT calculation. Then a comparison between MD and DFT results will be carried out using a Matlab/c++/Fortran program. This procedure, as shown in following image, is repeated until a certain criteria is satisfied.

image003.png

I mean that: when the MD simulation finishes, it will automatically call the DFT task. Then when the DFT task finishes, the Matlab/c++/Fortran program will be called. Finally, when the Matlab/c++/Fortran program finishes, the MD simulation will be carried out again.

Is it possible to do this ?

Best regards,

Thi Dinh TA

PhD Candidate

School of Mechanical, Materials & Mechatronic Engineering

University of Wollongong

NSW 2522, Australia

Phone : (+61) 405 234 812

Email: dtt507@…3974…

2

Yes, it can be done in various ways. I suggest you

read Sections 6.10, 6,19, and Section Python 11

of the LAMMPS manual, for various ways LAMMPS

can be used in a larger workflow.

Steve

image003.png