Lammps

MPC Group/並列計算機

INSTALL †

xc30 †

1. Decompress the source of LAMMPS and Change directory.

   % tar zxvf lammps-stable.tar.gz
   % cd lammps-XXX/src

2. Set Environment

   % module swap PrgEnv-cray PrgEnv-gnu
   % module load fftw

3. Set Package Status

   % make no-GPU
   % make no-KIM
   % make yes-USER-PHONON
   % make yes-USER-QMMM
   % make yes-USER-REAX

   You can add/delete the packages settings as you need. To check the package list, type as follows.

   % make package-status

4. Install VOLONOI
   1. Download source of volo++ and decommpress.

      http://math.lbl.gov/voro++/

   2. Edit config.mk file as follows

      CXX = CC
      PREFIX = /work/xxxxx/xxxxx (your work directory)

   3. Compile , Install

      % make
      % make install

5. Install Other libraries

   % cd /work/k-miya/lammps/lib (lib directory in lammps source)

   • meam, poems, qmmm, reax

     % cd meam (poems, qmmm, reax)

     1. Edit Makefile.gfortran (Makefile.g++)

        F90 = ftn ( CC = cc, MPICXX = CC) 

     2. Compile

        % make -f Makefile.gfortran (Makefile.g++)

6. Install lammps
   1. Edit Lammps setting for voronoi

      % cd (lammps_dir)/src/VORONOI

   2. Edit Makefile.lammps as follows

      voronoi_SYSINC = -I/work/k-miya/voro++-0.4.6/include/voro++ (directory including voronoi header files )
      voronoi_SYSLIB = -lvoro++
      voronoi_SYSPATH = -L/work/k-miya/voro++-0.4.6/lib ( library directory of voronoi )

   3. Copy makefile

      % cd MAKE
      % cp Makefile.xt5 Makefile.xc30

   4. Edit Makefile.xc30

      CCFLAGS = -O3
      SHFLAGS = -dynamic -fPIC -mcmodel=medium
      FFT_INC = (blank)
      FFT_PATH = (blank)
      FFT_LIB = -lfftw3

   5. Compile

      % cd ..
      % make -j2 xc30