vasp安装Word文件下载.docx

1、 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

2、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

3、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 !（9）: （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windo

4、ws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.conf 8、vi /root

5、/.bash_profile和vi /etc/profile在最后增加 export PATH=$PATH:/usr/local/mpich2/binexport MPI_USEP4SSPORT=yes export MPI_P4SSPORT=22 export 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#

6、which g95 #FCOMPILER=G95#which gfortran #FCOMPILER=GFORTRAN#which ifort #FCOMPILER=INTELwhich pgf90 if 0 = $?FCOMPILER=PGIfi#which pathf90 #FCOMPILER=PATHSCALE#which xlf #FCOMPILER=IBMHAS_SMP=0#NUM_CPU=cat /proc/cpuinfo | grep -c processor#if $NUM_CPU -gt 1 ;#HAS_SMP=13、修改Makefile.rule# Beginning of

7、 user configuration # This librarys 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_COM

8、PILER = G77# F_COMPILER = G95# F_COMPILER = GFORTRAN# F_COMPILER = INTEL F_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

9、Power/PowerPC）. BINARY64 = 1# If you want to build threaded version.# You can specify number of threads by environment value# OMP_NUM_THREADS, otherwise, its automatically detected. SMP = 1# You may specify Maximum number of threads. It should be minimum.# For OpenMP users; you have to specify MAX_T

10、HREADS even if you dont# 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_BUSYW

11、AIT# 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 cant use it with ALLOC_HUGETLB# CCOMMON_OPT += -DALLOC_STATIC# If you want to use CPU affinity# CCOMMON_OPT += -DU

12、SE_CPU_AFFINITY# If you want to use memory affinity （NUMA）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. Its safe to keep comment it out if you# are not sure.# INTERFACE64 = 1# If you want to use pure thread se

13、rver 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 BINARY32BINA

14、RY64 =endifMACHINE := $（shell uname -m | sed -e s/i.86/i386/）OSNAME := $（shell uname -s | sed -e s/-.*/）ifeq （$（MACHINE）, i386）NATIVEARCH = YESifeq （$（MACHINE）, ia64）BINARY64 = YESifeq （$（MACHINE）, alpha）ifeq （$（OSNAME）, AIX）GETARCH_FLAGS = -maix64ifeq （$（OSNAME）, Darwin）ifndef BINARY64# If you need

15、 to access over 4GB chunk on 64bit system.ifdef BINARY64CCOMMON_OPT += -D_64BIT_ifdef INTERFACE64CCOMMON_OPT += -DUSE64BITINT# 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

16、# Optimization Flag for C compilerCCOMMON_OPT += -D_GNU_SOURCE# Optimization Flag for Fortran Compiler. You dont have add it.FCOMMON_OPT +=# Profiling flagsCOMMON_PROF = -pg# End of Main Configuration # TO suppress recursive includesINCLUDED = 1ifndef C_COMPILERC_COMPILER = GNUifndef F_COMPILERF_COM

17、PILER = G77ifeq （$（C_COMPILER）, GNU）COMPILER = gccCCOMMON_OPT += -Wall # -m128bit-long-doubleifneq （$（OSNAME）, CYGWIN_NT）CCOMMON_OPT += -fPIC ifndef NATIVEARCHCCOMMON_OPT += -m64GETARCH_FLAGS = -m64elseCCOMMON_OPT += -m32GETARCH_FLAGS = -m32COMMON_PROF += -fno-inlineifeq （$（C_COMPILER）, INTEL）COMPIL

18、ER = iccifeq （$（F_COMPILER）, G77）COMPILER_F77 = g77BU = _CCOMMON_OPT += -DF_INTERFACE_F2C -DNEED_F2CCONVFCOMMON_OPT += -WallFCOMMON_OPT += -fPIC FCOMMON_OPT += -m64FCOMMON_OPT += -m32ifeq （$（F_COMPILER）, G95）COMPILER_F77 = g95CCOMMON_OPT += -DF_INTERFACE_F2Cifeq （$（F_COMPILER）, GFORTRAN）COMPILER_F77

19、 = gfortranCCOMMON_OPT += -DF_INTERFACE_GFORTEXTRALIB += -lgfortranCCOMMON_OPT += -DAMD_ABIFCOMMON_OPT += -fdefault-integer-8ifeq （$（F_COMPILER）, INTEL）COMPILER_F77 = ifortFCOMMON_OPT += -fPICFCOMMON_OPT += -i8# ifeq （$（MACHINE）, i386）# USE_EXTENDED_DOUBLE = YES# INTELDIR := $（shell dirname which if

20、ort | sed -e s/bin/lib/）# EXTRALIB += -L$（INTELDIR） -Wl,-rpath,$（INTELDIR） -lirc -limf# CCOMMON_OPT += -DUSE_EXTENDED_DOUBLE# endififeq （$（F_COMPILER）, IBM）COMPILER_F77 = xlfBU = # FCOMMON_OPT += -qarch=440FCOMMON_OPT += -q64FCOMMON_OPT += -qintsize=8FCOMMON_OPT += -q32ifeq （$（F_COMPILER）, COMPAQ）if

21、eq （$（OSNAME）, Linux）COMPILER_F77 = fortCOMPILER_F77 = f77ifeq （$（F_COMPILER）, PGI）COMPILER_F77 = pgf77COMMON_PROF += -DPGICOMPILERPGCPATH = $（shell which pgcc | sed -e s/bin/pgcc/;s/linux86-64/linux86/EXTRALIB += -L$（PGCPATH）lib -Wl,-rpath,$（PGCPATH） -lpgftnrtl -lpgcs/bin/pgcc/ifdef SMPPTHREADLIB += -lpthreadifeq （$（F_COMPILER）, PATHSCALE）COMPILER_F77 = pathf90CCOMMON_OPT += -DAMD_ABI -DF_PATHSCALEifeq （$（F_COMPILER）, SUN）COMPILER_F77 = f90CCOMMON_OPT += -DF_SUNFCOMMON_OPT += -picifeq （$（F_COMPILER）, F2C）COMPILER_F