Lammps の変更点 - MPC for JAIST

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Lammps へ行く。
Lammps の差分を削除
[[MPC Group]]/[[並列計算機]]
*INSTALL [#n36c6b85]
** xc30 [#edceecc1]
+ Decompress the source of LAMMPS and Change directory.
 % tar zxvf lammps-stable.tar.gz
 % cd lammps-XXX/src
+ Set Environment 
 % module swap PrgEnv-cray PrgEnv-gnu
 % module load fftw
+ 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
+ Install VOLONOI
++ Download source of volo++ and decommpress.
 http://math.lbl.gov/voro++/
++ Edit config.mk file as follows
 CXX = CC
 PREFIX = /work/xxxxx/xxxxx (your work directory)
++ Compile , Install
 % make
 % make install
+ Install Other libraries
 % cd /work/k-miya/lammps/lib (lib directory in lammps source)
-- meam, poems, qmmm, reax
 % cd meam (poems, qmmm, reax)
+++ Edit Makefile.gfortran (Makefile.g++) 
 F90 = ftn ( CC = cc, MPICXX = CC) 
+++ Compile
 % make -f Makefile.gfortran (Makefile.g++)
+ Install lammps
++ Edit Lammps setting for voronoi
 % cd (lammps_dir)/src/VORONOI
++ 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 )
++ Copy makefile
 % cd MAKE
 % cp Makefile.xt5 Makefile.xc30
++ Edit Makefile.xc30
 CCFLAGS = -O3
 SHFLAGS = -dynamic -fPIC -mcmodel=medium
 FFT_INC = (blank)
 FFT_PATH = (blank)
 FFT_LIB = -lfftw3
++ Compile
 % cd ..
 % make -j2 xc30