Compilation and Installation

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Go to the LAMMPS installation package directory.

   cd  /path/to/LAMMPS

3. Decompress the LAMMPS installation package.

   tar -xvf lammps-5Jun2019.tar.gz

4. Go to the src directory.

   cd lammps-5Jun19/src

5. Modify the MAKE/Makefile.mpi file.
   1. Open the MAKE/Makefile.mpi file.

      vi MAKE/Makefile.mpi

   2. Press i to enter the edit mode and modify the CCFLAGS, LINKFLAGS, FFT_INC, FFT_PATH, and FFT_LIB lines in the MAKE/Makefile.mpi file.

      CC = mpicxx
      CCFLAGS = -g -O3 -I/path/to/BISHENG/include/c++/v1 -L/path/to/BISHENG/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi
      SHFLAGS = -fPIC
      DEPFLAGS = -M
      LINK = mpicxx
      LINKFLAGS =  -g -O -L/path/to/BISHENG/lib -std=c++11 -stdlib=libc++ -lc++ -lc++abi
      LIB =
      SIZE = size
      ......
      ARCHIVE = ar
      ARFLAGS = -rc
      SHLIBFLAGS = -shared
      FFT_INC = -DFFT_FFTW -I/path/to/FFTW/include 
      FFT_PATH = -L/path/to/FFTW/lib  
      FFT_LIB = -lfftw3

   3. Press Esc, type :wq!, and press Enter to save the file and exit.
6. Perform the compilation.

   make yes-KSPACE
   make yes-MPIIO
   make yes-MOLECULE
   make yes-MANYBODY
   make yes-USER-REAXC
   make mpi -j