vasp安装

1．安装linux(1) 虚拟机的安装(2) VMware配置linux，过程如下：a)选择File菜单下的“New Virtual Machine”出现新虚拟机向导后单击“下一步”选择“Typical”典型安装。

b)再单击“下一步”，在选择操作系统界面的“Guest Operation System”中选择“Linux”，然后单击Version对应的下拉菜单选择具体的Linux版本，此处我选择的是“Red Hat Linux”。

c)单击“下一步”进入安装目录选择界面。

该界面上面的文本框是系统的名字，保持默认值即可，下面的文本框需要选择虚拟机操作系统的安装位置。

(2) VMware下linux的安装a)安装第一张虚拟光盘（如果直接用光盘安装，可省去此步及后述的第五步。

直接将光盘插入物理光驱即可）选择VM菜单下的Settings选项，单击比Hardware选项卡下的CD—ROMl，在右边的“connection”单选按钮组中选择“Use ISO image”然后按“OK”。

b)启动虚拟光驱点击工具栏上的绿色启动按钮或屏幕显示区的start this virtual machine命令，然后按“ok”。

RED HAT会自动进入安装程序的界面。

首先询问的是以图形界面还是以文本界面安装，依据提示按回车选择图形界面安装，接下来询问是否要测试光驱，这里选择不要即可。

方法是：在VMware窗口上单击一下鼠标（实现从windows切换至VMware）,再按键盘上的TAB键，然后按空格。

注意：光标从Windows切换到VMware只需在VMware窗口上单击鼠标左健，而从VMware 回到Windows，则要按Ctrl十Alt。

提醒大家的是，在对虚拟机进行操作前一定要确保光标在VMware中。

c)设置分区依提示选择完安装语言、键盘、鼠标、安装类型(与Windows类似，此处不再详述)后进入磁盘分区界面，此时会出现警告，既然是在虚拟机上进行的操作，此处大胆地选“是”就可以在接下来的窗口中一路默认连按“下一步”后，弹出“你已选择了要在—F列驱动器内删除所有分区……”的警告，选择“是”进入引导程序装载界面。

d)设置口令在引导程序装载界面连按“下一步”。

设置完系统语言和时区后进入根口令的设置界面，这里的根口令相当于Windows 2000的系统管理员密码。

设置好口令后连按“下一步”，等待安装软件包，直到出现更换光盘的提示。

e) 创建个人用户账号和密码重启后，系统提示你创建一个个人账号和密码，和Windows中创建一个新用户相当。

f) 其它设置选择日期和试听声卡后问你是否注册，选择“否，我不想注册我的系统”，接下来问有无附加安装，在此我们先不安装，直接按“前进”。

VMware内系统再次重启。

g) 登录系统启动后。

系统询问用户名和密码。

输入在步骤6中设置的户名和密码或输入用户名“root”和第4步中你所设置的根口令即可。

至此，出现界面，Linux的安装完成了。

登陆root出现鉴定故障，可执行如下操作修改：(1)以用户账号进入终端，允许root账号登陆：(2)$ su(3)输入密码：(4)＃vi /etc/pam.d/gdm(5)删除其中的一行auth required pam_succeed_if.souser != root quiet(6):wq保存并退出。

(7)＃vi /etc/pam.d/gdm-passwaord(8)删除其中的一行auth required pam_succeed_if.souser != root quiet(9):wq保存并退出。

(4) VMware下windows和linux共享文件的方法由于VASP和很多数据库的安装文件是保存在windows下面的，而linux对有些U盘并不容易识别，所以最好能使linux使用windows下面的文件。

用VMware tools 工具命令yum install gcc*2．安装ifort编译器3安装MPI1、解压文件,mpich2-1.3.1.tar2、./configure --prefix=/usr/local/mpich2 --with-rsh=ssh3、make4、make install5、新建/etc/mpd.conf文件，内容为secretword=myword6、命令touch /etc/mpd.conf7、命令chmod 600 /etc/mpd.conf8、vi /root/.bash_profile和vi /etc/profile在最后增加export PATH=$PATH:/usr/local/mpich2/binexport MPI_USEP4SSPORT=yesexport MPI_P4SSPORT=22export P4_RSHCOMMAND=ssh4安装数学库GotoBlas、fftw1、解压文件，GotoBLAS-1.09.tar2、修改detect文件如下rm -f getarch.cmdmake clean##which g77 > /dev/null 2> /dev/null##if [ 0 == $? ]; then##FCOMPILER=G77##fi##which g95 > /dev/null 2> /dev/null##if [ 0 == $? ]; then##FCOMPILER=G95##fi##which gfortran > /dev/null 2> /dev/null##if [ 0 == $? ]; then##FCOMPILER=GFORTRAN##fi##which ifort > /dev/null 2> /dev/null##if [ 0 == $? ]; then##FCOMPILER=INTEL##fiwhich pgf90 > /dev/null 2> /dev/nullif [ 0 == $? ]; thenFCOMPILER=PGIfi##which pathf90 > /dev/null 2> /dev/null##if [ 0 == $? ]; then##FCOMPILER=PATHSCALE##fi##which xlf > /dev/null 2> /dev/null##if [ 0 == $? ]; then##FCOMPILER=IBM##fiHAS_SMP=0##NUM_CPU=`cat /proc/cpuinfo | grep -c processor` ##if [ $NUM_CPU -gt 1 ]; then##HAS_SMP=1##fi3、修改Makefile.rule## Beginning of user configuration## This library's versionREVISION = -r1.09# Which do you prefer to use for C compiler? Default is gcc.# I recommend you to use GCC because inline assembler is required.C_COMPILER = GNU# C_COMPILER = INTEL# Which do you prefer to use for Fortran compiler? Default is GNU g77. # F_COMPILER = G77# F_COMPILER = G95# F_COMPILER = GFORTRAN# F_COMPILER = INTELF_COMPILER = PGI# F_COMPILER = PATHSCALE# F_COMPILER = IBM# F_COMPILER = COMPAQ# F_COMPILER = SUN# F_COMPILER = F2C# If you need 64bit binary; some architecture can accept both 32bit and # 64bit binary(EM64T, Opteron, SPARC and Power/PowerPC).BINARY64 = 1# If you want to build threaded version.# You can specify number of threads by environment value# "OMP_NUM_THREADS", otherwise, it's automatically detected.SMP = 1# You may specify Maximum number of threads. It should be minimum.# For OpenMP users; you have to specify MAX_THREADS even if you don't # use threaded BLAS(MAX_THREADS >= OMP_NUM_THREADS * GOTO_NUM_THREADS) MAX_THREADS = 4# Default setting is using busy wait synchronization instead of# pthread barrier to improve performance. If you see performance# decrement, please uncomment this.# CCOMMON_OPT += -DNOUSE_BUSYWAIT# If you need Special memory management;# Using HugeTLB file system(Linux / AIX / Solaris)# CCOMMON_OPT += -DALLOC_HUGETLB# Using static allocation instead of dynamic allocation# You can't use it with ALLOC_HUGETLB# CCOMMON_OPT += -DALLOC_STATIC# If you want to use CPU affinity# CCOMMON_OPT += -DUSE_CPU_AFFINITY# If you want to use memory affinity (NUMA)# You can't use it with ALLOC_STATIC# NUMA_AFFINITY = 1# If you want to drive whole 64bit region by BLAS. Not all Fortran # compiler supports this. It's safe to keep comment it out if you # are not sure.# INTERFACE64 = 1# If you want to use pure thread server model.# Default is only OMP_NUM_THREADS - 1 threads are spawned to reduce # thread overhead. This is not implemented yet.# CCOMMON_OPT += -DALL_THREADED# If you have special compiler to run script to determine architecture. GETARCH_CC =GETARCH_FLAGS =## End of user configuration#ifdef BINARY32BINARY64 =endifMACHINE := $(shell uname -m | sed -e s/i.86/i386/)OSNAME := $(shell uname -s | sed -e s/\-.*//)ifeq ($(MACHINE), i386)BINARY64 =NATIVEARCH = YESendififeq ($(MACHINE), ia64)BINARY64 = YESNATIVEARCH = YESendififeq ($(MACHINE), alpha)BINARY64 = YESNATIVEARCH = YESendififeq ($(OSNAME), AIX)NATIVEARCH = YESGETARCH_FLAGS = -maix64endififeq ($(OSNAME), Darwin)ifndef BINARY64NATIVEARCH = YESendifendif# If you need to access over 4GB chunk on 64bit system.ifdef BINARY64CCOMMON_OPT += -D__64BIT__ifdef INTERFACE64CCOMMON_OPT += -DUSE64BITINTendifendif# If you need modified GEMV/GEMM to find best parameters;# CCOMMON_OPT += -DPARAMTEST# CCOMMON_OPT += -DPREFETCHTEST# Common Optimization Flag; -O2 is enough.COMMON_OPT += -O2# Optimization Flag for C compilerCCOMMON_OPT += -D_GNU_SOURCE# Optimization Flag for Fortran Compiler. You don't have add it. FCOMMON_OPT +=# Profiling flagsCOMMON_PROF = -pg################## End of Main Configuration ###################### TO suppress recursive includesINCLUDED = 1ifndef C_COMPILERC_COMPILER = GNUendififndef F_COMPILERF_COMPILER = G77endififeq ($(C_COMPILER), GNU)COMPILER = gccCCOMMON_OPT += -Wall # -m128bit-long-doubleifneq ($(OSNAME), CYGWIN_NT)CCOMMON_OPT += -fPICendififndef NATIVEARCHifdef BINARY64CCOMMON_OPT += -m64GETARCH_FLAGS = -m64elseCCOMMON_OPT += -m32GETARCH_FLAGS = -m32endifendifCOMMON_PROF += -fno-inlineendififeq ($(C_COMPILER), INTEL)COMPILER = iccCCOMMON_OPT += -fPICendififeq ($(F_COMPILER), G77)COMPILER_F77 = g77BU = _CCOMMON_OPT += -DF_INTERFACE_F2C -DNEED_F2CCONV FCOMMON_OPT += -Wallifneq ($(OSNAME), CYGWIN_NT)FCOMMON_OPT += -fPICendififndef NATIVEARCHifdef BINARY64FCOMMON_OPT += -m64elseFCOMMON_OPT += -m32endifendifendififeq ($(F_COMPILER), G95)COMPILER_F77 = g95BU = _CCOMMON_OPT += -DF_INTERFACE_F2CFCOMMON_OPT += -Wallifneq ($(OSNAME), CYGWIN_NT)FCOMMON_OPT += -fPICendififndef NATIVEARCHifdef BINARY64FCOMMON_OPT += -m64elseFCOMMON_OPT += -m32endifendifendififeq ($(F_COMPILER), GFORTRAN) COMPILER_F77 = gfortranBU = _CCOMMON_OPT += -DF_INTERFACE_GFORT FCOMMON_OPT += -WallEXTRALIB += -lgfortranifneq ($(OSNAME), CYGWIN_NT) FCOMMON_OPT += -fPICendififndef NATIVEARCHifdef BINARY64FCOMMON_OPT += -m64CCOMMON_OPT += -DAMD_ABIifdef INTERFACE64FCOMMON_OPT += -fdefault-integer-8 endifelseFCOMMON_OPT += -m32endifendifendififeq ($(F_COMPILER), INTEL)COMPILER_F77 = ifortBU = _CCOMMON_OPT += -DF_INTERFACE_F2CFCOMMON_OPT += -fPICifdef INTERFACE64FCOMMON_OPT += -i8endif# ifeq ($(MACHINE), i386)# USE_EXTENDED_DOUBLE = YES# INTELDIR := $(shell dirname `which ifort` | sed -e 's/bin/lib/') # EXTRALIB += -L$(INTELDIR) -Wl,-rpath,$(INTELDIR) -lirc -limf # CCOMMON_OPT += -DUSE_EXTENDED_DOUBLE# endifendififeq ($(F_COMPILER), IBM)COMPILER_F77 = xlfBU =# FCOMMON_OPT += -qarch=440ifdef BINARY64FCOMMON_OPT += -q64ifdef INTERFACE64FCOMMON_OPT += -qintsize=8endifelseFCOMMON_OPT += -q32endifendififeq ($(F_COMPILER), COMPAQ)ifeq ($(OSNAME), Linux)COMPILER_F77 = fortFCOMMON_OPT += -fPICelseCOMPILER_F77 = f77endifBU = _endififeq ($(F_COMPILER), PGI)COMPILER_F77 = pgf77BU = _CCOMMON_OPT += -DF_INTERFACE_F2CFCOMMON_OPT += -fPICCOMMON_PROF += -DPGICOMPILERifndef BINARY64PGCPATH = $(shell which pgcc | sed -e 's/bin\/pgcc//;s/linux86-64/linux86/') EXTRALIB += -L$(PGCPATH)lib -Wl,-rpath,$(PGCPATH) -lpgftnrtl -lpgcelsePGCPATH = $(shell which pgcc | sed -e 's/bin\/pgcc//')EXTRALIB += -L$(PGCPATH)lib -Wl,-rpath,$(PGCPATH) -lpgftnrtl -lpgcifdef INTERFACE64FCOMMON_OPT += -i8endifendif# ifeq ($(MACHINE), i386)# USE_EXTENDED_DOUBLE = YES# INTELDIR := $(shell dirname `which ifort` | sed -e 's/bin/lib/') # EXTRALIB += -L$(INTELDIR) -Wl,-rpath,$(INTELDIR) -lirc -limf # CCOMMON_OPT += -DUSE_EXTENDED_DOUBLE# endifendififneq ($(OSNAME), CYGWIN_NT)ifdef SMPPTHREADLIB += -lpthreadendifendififeq ($(F_COMPILER), PATHSCALE)COMPILER_F77 = pathf90BU = _CCOMMON_OPT += -DAMD_ABI -DF_PATHSCALEFCOMMON_OPT += -fPICifndef BINARY64CCOMMON_OPT += -DF_INTERFACE_F2CFCOMMON_OPT += -m32elseFCOMMON_OPT += -m64ifdef INTERFACE64FCOMMON_OPT += -i8endifendifendififeq ($(F_COMPILER), SUN)COMPILER_F77 = f90BU = _CCOMMON_OPT += -DF_SUNFCOMMON_OPT += -picifndef BINARY64CCOMMON_OPT += -DF_INTERFACE_F2Cendifendififeq ($(F_COMPILER), F2C)COMPILER_F77 = f2cf77BU = _CCOMMON_OPT += -DF_INTERFACE_F2C -DNEED_F2CCONVFCOMMON_OPT += -Wall -fPICendififdef SMPCCOMMON_OPT += -DSMP_SERVERifeq ($(OSNAME), Linux)CCOMMON_OPT += -pthreadendifendififndef GETARCH_CCGETARCH_CC = gccendifARCH := $(shell (cd $(TOPDIR); ./getarch 0 $(GETARCH_CC) $(GETARCH_FLAGS))) SUBARCH := $(shell (cd $(TOPDIR); ./getarch 1 $(GETARCH_CC) $(GETARCH_FLAGS))) ARCHSUBDIR := $(shell (cd $(TOPDIR); ./getarch 2 $(GETARCH_CC) $(GETARCH_FLAGS))) CONFIG := $(shell (cd $(TOPDIR); ./getarch 3 $(GETARCH_CC) $(GETARCH_FLAGS))) FU := $(shell (cd $(TOPDIR); ./getarch 4 $(GETARCH_CC) $(GETARCH_FLAGS))) LIBSUBARCH := $(shell (cd $(TOPDIR); ./getarch 5 $(GETARCH_CC) $(GETARCH_FLAGS)))CORE := $(shell (cd $(TOPDIR); ./getarch 6 $(GETARCH_CC) $(GETARCH_FLAGS)))ifndef MAX_THREADSMAX_THREADS := $(shell (cd $(TOPDIR); ./getarch 7 $(GETARCH_CC) $(GETARCH_FLAGS))) endifCCOMMON_OPT += -DMAX_CPU_NUMBER=$(MAX_THREADS)LIBPREFIX = libgotoARFLAGS =CPP = $(CC) -EAR = $(COMPILER_PREFIX)arAS = $(COMPILER_PREFIX)asLD = $(COMPILER_PREFIX)ldRANLIB = $(COMPILER_PREFIX)ranlibinclude $(TOPDIR)/Makefile.$(ARCHSUBDIR)CCOMMON_OPT += -DASMNAME=$(FU)$(*F) -DASMFNAME=$(FU)$(*F)$(BU) -DNAME=$(*F)$(BU) -DCNAME=$(*F)ifeq ($(CORE), PPC440)CCOMMON_OPT += -DALLOC_QALLOCendififeq ($(CORE), PPC440FP2)CCOMMON_OPT += -DALLOC_STATICendififdef NUMA_AFFINITYCCOMMON_OPT += -DUSE_MEMORY_AFFINITYMISCLIB += -lnumaEXTRALIB += -lnumaendififeq ($(FU), _)CCOMMON_OPT += -DFUNDERSCORE=$(FU) -DNEEDFUNDERSCOREendififeq ($(BU), _)CCOMMON_OPT += -DBUNDERSCORE=$(BU) -DNEEDBUNDERSCOREendifCFLAGS = $(COMMON_OPT) $(CCOMMON_OPT) -I$(TOPDIR) $(CONFIG)PFLAGS = $(COMMON_OPT) $(CCOMMON_OPT) -I$(TOPDIR) $(CONFIG) -DPROFILE $(COMMON_PROF)FFLAGS += $(COMMON_OPT) $(FCOMMON_OPT)FPFLAGS = $(COMMON_OPT) $(FCOMMON_OPT) $(COMMON_PROF)ifndef SMPLIBNAME = $(LIBPREFIX)_$(LIBSUBARCH)$(REVISION).aLIBNAME_P = $(LIBPREFIX)_$(LIBSUBARCH)$(REVISION)_p.aelseLIBNAME = $(LIBPREFIX)_$(LIBSUBARCH)p$(REVISION).aLIBNAME_P = $(LIBPREFIX)_$(LIBSUBARCH)p$(REVISION)_p.aendifLIBSONAME = $(LIBNAME:.a=.so)LIBDLLNAME = $(LIBNAME:.a=.dll)LIBDYNNAME = $(LIBNAME:.a=.dylib)LIBWIN2KNAME = $(LIBNAME:.a=.lib)LIBDEFNAME = $(LIBNAME:.a=.def)LIBEXPNAME = $(LIBNAME:.a=.exp)LIBZIPNAME = $(LIBNAME:.a=.zip)LIBS = $(TOPDIR)/$(LIBNAME)LIBS_P = $(TOPDIR)/$(LIBNAME_P)CC = $(COMPILER_PREFIX)$(COMPILER)FC = $(COMPILER_PREFIX)$(COMPILER_F77).SUFFIXES: .po .o .f.f.o:$(FC) $(FFLAGS) -c $<.f.po:$(FC) $(FPFLAGS) -pg -c $<ACMLPATH = /opt/acml3.5.0MKLPATH = /opt/intel/mkl/9.0/lib# MKLPATH = $(HOME)/misc/mkl/9.0/libATLASPATH = /opt/atlas/3.7.8FLAMEPATH = $(HOME)/flame/lib4、./quickbuild.32bit 生成libgoto_katmaip-r1.09.so文件5、cp libgoto_katmaip-r1.09.so /usr/local/lib6、安装fftw 解压fftw-3.1.2.tar7、./configure --prefix=/usr/local/fftw8、make9、make install5 安装VASP1、)解压vasp.5.2和vasp.5.lib：tar xzvf vasp.5.2.tar.gztar xzvf vasp.5.lib.tar.gz2、进入vasp.5.libcp makefile.linux_pg makefilemake若安装过程中出现libdmy.a is up to date则输入：rm *.o然后每次出现询问是否删除×××.o的文件时依次输入y按回车键最后make3、进入vasp.5.2目录下，在终端输入：cp makefile.linux_pg makefilevi makefile修改4、修改makefile，把/usr/local/fftw/include/下的fftw3.f文件拷贝到vasp目录下，终端make Vasp拷贝到usr/bin。