This repository is a Markov State Model integrated with Molecular Dynamics (MSM-MD) simulation codes which includes 1 shell scripts run on HPC (Archie-WeST), file extension .sh 2 LAMMPS codes for nickel superalloy fatigue microstates initiation, in..msm, *.alloy 3 python codes that automatically execute LAMMPS simulation programme, *.py 4 and Matlab codes for MSM simulation, *.m
The MD codes run on LAMMPS (LAMMPS 64-bit 20170127 and LAMMPS 64-bit 5 Nov 2016) which assosiated with the change of polycrystalline modelling of FCC structure, dislocation recogonition, and Peierls-Nabarro dislocation energy potential field which in repository:
https://github.com/jeffenhuang/lammps.git
The simulation content includes: (a), a parallel computing of nickel superalloys fatigue response microstates under a temperature of 893 K with NPT ensemble; (b), a serial computing, same as (a) does; (c), MSM simulation of fatigue process on matlab with the MD simulation result of the microstates.