Lammps
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開始行:
[[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 so...
-- 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/vor...
voronoi_SYSLIB = -lvoro++
voronoi_SYSPATH = -L/work/k-miya/voro++-0.4.6/lib ( libr...
++ 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
終了行:
[[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 so...
-- 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/vor...
voronoi_SYSLIB = -lvoro++
voronoi_SYSPATH = -L/work/k-miya/voro++-0.4.6/lib ( libr...
++ 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
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