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lammps_MoS_REBO

install (easy method)

  1. git clone https://github.com/by-student-2017/lammps_MoS_REBO.git
  2. cd lammps_MoS_REBO
  3. chmod +x install.sh
  4. ./install.sh

run (easy method) (elastic at any temperature)

  1. cd lammps_MoS_REBO/utorial_elastic_Temp_MoS2
  2. chmod +x run.sh
  3. ./run.sh

install (conventional method)

  1. cd ~
  2. wget https://lammps.sandia.gov/tars/lammps-3Mar20.tar.gz
  3. tar zxvf lammps-3Mar20.tar.gz
  4. cd ~
  5. wget https://research.matse.psu.edu/sinnott/sites/research.matse.psu.edu.sinnott/themes/custom/fb/css/files/MoS_REBO_fordistribution.zip
  6. sudo apt install unzip
  7. unzip MoS_REBO_fordistribution.zip
  8. cp pair_rebomos.cpp ~/lammps-3Mar20/src
  9. cp pair_rebomos.h ~/lammps-3Mar20/src
  10. cd lammps-3Mar20
  11. mkdir build
  12. cd build
  13. cmake -D BUILD_MPI=on -D PKG_USER-MEAMC=on -D PKG_MANYBODY=on -D PKG_MC=on ../cmake
  14. cmake --build .

run (thermal conductivity)

  1. cd ~/lammps_MoS_REBO/tutorial_thermal_MoS2
  2. ~/lammps-3Mar20/build/lmp < in.lmp

run (elastic at any temperature)

  1. cd ~/lammps_MoS_REBO/utorial_elastic_Temp_MoS2
  2. ~/lammps-3Mar20/build/lmp < in.elastic
  3. python3 compliance_python3.py

in.lmp

pair_style      rebomos
pair_coeff      * * MoS.REBO.set5b M S

References

[1] https://research.matse.psu.edu/sinnott/software

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