lammps-安裝步驟詳解-已測試

lamps 在終端輸入cd（lammps.tar.gz放在/mnt下(cp/tarxvflamps.tarmvlammps-5Dec10 (重命c(diǎn)dlmp/src/STUBSmakecleancdvi 后出#g++=RedHatLinuxbox,g++4,gfortran,noMPI,noS=/bin/sh#compiler/linker#specifyflagsandlibrariesneededforyourCC g++4CCFLAGS= -g-ODEPFLAGS= LINK g++4LINKFLAGS= -g-OLIB=ARCHIVE= ARFLAGS SIZE #然后存檔，退出，終端輸cd/mnt/lmp/srcmakecle makeserial之后linux開始編譯，最后會在/mnt/lmp/src下生成lmp_serial可執(zhí)行文件mvlmp_serial2計算終端輸cdcp/mnt/lmp/src/lmp 即開始lammps的并行安1終端輸入cdgunzipfftw-2.1.5.tar.gz (源碼fftw-2.1.5.tar.gz/mnt下)tarxvffftw-2.1.5.tarcdfftw- --enable-floatmake (fftw-2.1.5即安裝在/opt/fftw下2終端輸入cdtarxvfmpich2-1.3.1.tarcd/mpich2- make (mpich即安裝在/opt/mpich下 開始編If[-f/etc/bashrc];. 3lammpscd/mnttarxvflammps.tarmvlammps-5Dec10lmpcd/lmp/srcmakeyes-allmakeno-gpumakeno-user-atc(幾個特殊的package:meam,poems,reax,gpu,user-atc需要特安裝，如下cd/mnt/lmp/lib/meammake–f (cd/mnt/lmp/lib/poemsmake–fMakefile.g++cd/mnt/lmp/lib/reaxmake–f(然后對Makefile.serial文件進(jìn)行編譯cdvi (i可修改#g++=RedHatLinuxbox,g++4,gfortran,MPICH2,S=##compiler/linker#specifyflagsandlibrariesneededforyourCC g++4CCFLAGS= -g-ODEPFLAGS= LINK g++4LINKFLAGS= -g-OLIB=ARCHIVE= ARFLAGS SIZE ##LAMMPS-specific#specifysettingsforLAMMPSfeaturesyouwill#LAMMPSifdefoptions,seeLMP_INC -#MPIlibrary,canbesrc/STUBSdummylib#INC=pathformpi.h,MPIcompilersettings#PATH=pathforMPIlibrary#LIB=nameofMPIMPI_INC - - -MPI_LIB - -lmpich-#FFTlibrary,canbe-DFFT_NONEifnotusingPPPMfromKSPACE#INC=-DFFT_FFTW,-DFFT_IN,-DFFT_NONE,etc,FFTcompilersettings#PATH=pathforFFTlibrary#LIB=nameofFFTFFT_INC FFT_LIB - #additionalsystemlibrariesneededbyLAMMPSpackage#thesesettingsareIGNOREDifthecorrespondingLAMMPSpackage#(e.g.gpu,meam)isNOTincludedintheLAMMPSbuild#SYSLIB=namesoflibraries#SYSPATH=pathsoflibrariesgpu_SYSLIB= meam_SYSLIB= -lmeam–lgfortran -lpoems-reax_SYSLIB= -lreax-lgfortranuser-atc_SYSLIB=-lblas-llapack -meam_SYSPATH= reax_SYSPATH= ##buildrulesanddependencies#noneedtoeditthissection EXTRA_INC=$(LMP_INC)$(PKG_INC)$(MPI_INC)$(FFT_INC)EXTRA_LIB=$(PKG_LIB)$(MPI_LIB)$(FFT_LIB)$(PKG_SYSLIB)#Link $(LINK)$(LINKFLAGS)$(EXTRA_PATH)$(OBJ)$(EXTRA_LIB)$(LIB)-o$(SIZE)#Library $(ARCHIVE)$(ARFLAGS)$(EXE)#Compilation$(CC)$(CCFLAGS)$(EXTRA_INC)-c$(CC)$(CCFLAGS)$(EXTRA_INC)$(DEPFLAGS)$<>#IndividualDEPENDS=include存檔退出 exit)，終端輸入cd/mnt/lmp/srcmakecle make (lammps開始安裝，最后可生成lmp_serial的執(zhí)行文件mvlmp_serial4并行計算一examplecdcp/o