Monday, September 15, 2014

Change sw potential and include packages in Lammps

  • Change SW potential
1. Copy file pair_sw.cpp to ./lammps/src/  folder
2. Copy file Makefile.linux to ./lammps/src/MAKE/ folder
3. Copy fftw fold to ./lammps/ folder
#4. Go to folder ./lammps/src/
#5. make -j linux
  • Include Phonon package in lammps
4. Go to website: http://code.google.com/p/fix-phonon/wiki/Install_with_LAMMPS
5. Go to folder src
   edit Makefile under src, append "user-phonon" to the variable "PACKUSER"
5. make yes-kspace
6. make yes-user-phonon
  •  install meam library
7. $cd ./lammps/lib/meam/
8. $make -f Makefile.gfortran
  •  install reax library
9. $cd ./lammps/lib/reax/
10. $make -f Makefile.gfortran

11. Go to folder ./lammps/src/
12. $make yes-meam
13. $make yes-reax
  • include rebo potential
14.$make yes-manybody
15. $make -j linux



#some useful commands:  make package-status, make yes-all , make no-all, make clean-all, make package
#check which package/lib have been installed:
$ lmp_linux -h

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