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vasp安装

2024-03-30 来源：个人技术集锦


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MPI

1、解压文件, mpich2-1.3.1.tar

2、./configure --prefix=/usr/local/mpich2 --with-rsh=ssh

3、make

4、make install

5、新建/etc/mpd.conf文件，内容为secretword=myword

6、命令touch /etc/mpd.conf

7、命令chmod 600 /etc/mpd.conf

8、vi /root/.bash_profile和vi /etc/profile在最后增加

export PATH=$PATH:/usr/local/mpich2/bin

export MPI_USEP4SSPORT=yes

export MPI_P4SSPORT=22

export P4_RSHCOMMAND=ssh

4安装数学库GotoBlas、fftw

1、解压文件，GotoBLAS-1.09.tar

2、修改detect文件如下

rm -f getarch.cmd

make 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

##fi

which pgf90 > /dev/null 2> /dev/null

if [ 0 == $? ]; then

FCOMPILER=PGI

fi

##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

##fi

HAS_SMP=0

##NUM_CPU=`cat /proc/cpuinfo | grep -c processor`

##if [ $NUM_CPU -gt 1 ]; then

##HAS_SMP=1

##fi

3、修改Makefile.rule

#

# Beginning of user configuration

#

# This library's version

REVISION = -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 = 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 Power/PowerPC).

BINARY64 = 1

# If you want to build threaded version.

# You can specify number of threads by environment value

# \"OMP_NUM_THREADS\

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 BINARY32

BINARY64 =

endif

MACHINE := $(shell uname -m | sed -e s/i.86/i386/)

OSNAME := $(shell uname -s | sed -e s/\\-.*//)

ifeq ($(MACHINE), i386)

BINARY64 =

NATIVEARCH = YES

endif

ifeq ($(MACHINE), ia64)

BINARY64 = YES

NATIVEARCH = YES

endif

ifeq ($(MACHINE), alpha)

BINARY64 = YES

NATIVEARCH = YES

endif

ifeq ($(OSNAME), AIX)

NATIVEARCH = YES

GETARCH_FLAGS = -maix64

endif

ifeq ($(OSNAME), Darwin)

ifndef BINARY64

NATIVEARCH = YES

endif

endif

# If you need to access over 4GB chunk on 64bit system.

ifdef BINARY64

CCOMMON_OPT += -D__64BIT__

ifdef INTERFACE64

CCOMMON_OPT += -DUSE64BITINT

endif

endif

# 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 compiler

CCOMMON_OPT += -D_GNU_SOURCE

# Optimization Flag for Fortran Compiler. You don't have add it.

FCOMMON_OPT +=

# Profiling flags

COMMON_PROF = -pg

################## End of Main Configuration #####################

# TO suppress recursive includes

INCLUDED = 1

ifndef C_COMPILER

C_COMPILER = GNU

endif

ifndef F_COMPILER

F_COMPILER = G77

endif

ifeq ($(C_COMPILER), GNU)

COMPILER = gcc

CCOMMON_OPT += -Wall # -m128bit-long-double

ifneq ($(OSNAME), CYGWIN_NT)

CCOMMON_OPT += -fPIC

endif

ifndef NATIVEARCH

ifdef BINARY64

CCOMMON_OPT += -m64

GETARCH_FLAGS = -m64

else

CCOMMON_OPT += -m32

GETARCH_FLAGS = -m32

endif

endif

COMMON_PROF += -fno-inline

endif

ifeq ($(C_COMPILER), INTEL)

COMPILER = icc

CCOMMON_OPT += -fPIC

endif

ifeq ($(F_COMPILER), G77)

COMPILER_F77 = g77

BU = _

CCOMMON_OPT += -DF_INTERFACE_F2C -DNEED_F2CCONV

FCOMMON_OPT += -Wall

ifneq ($(OSNAME), CYGWIN_NT)

FCOMMON_OPT += -fPIC

endif

ifndef NATIVEARCH

ifdef BINARY64

FCOMMON_OPT += -m64

else

FCOMMON_OPT += -m32

endif

endif

endif

ifeq ($(F_COMPILER), G95)

COMPILER_F77 = g95

BU = _

CCOMMON_OPT += -DF_INTERFACE_F2C

FCOMMON_OPT += -Wall

ifneq ($(OSNAME), CYGWIN_NT)

FCOMMON_OPT += -fPIC

endif

ifndef NATIVEARCH

ifdef BINARY64

FCOMMON_OPT += -m64

else

FCOMMON_OPT += -m32

endif

endif

endif

ifeq ($(F_COMPILER), GFORTRAN)

COMPILER_F77 = gfortran

BU = _

CCOMMON_OPT += -DF_INTERFACE_GFORT

FCOMMON_OPT += -Wall

EXTRALIB += -lgfortran

ifneq ($(OSNAME), CYGWIN_NT)

FCOMMON_OPT += -fPIC

endif

ifndef NATIVEARCH

ifdef BINARY64

FCOMMON_OPT += -m64

CCOMMON_OPT += -DAMD_ABI

ifdef INTERFACE64

FCOMMON_OPT += -fdefault-integer-8

endif

else

FCOMMON_OPT += -m32

endif

endif

endif

ifeq ($(F_COMPILER), INTEL)

COMPILER_F77 = ifort

BU = _

CCOMMON_OPT += -DF_INTERFACE_F2C

FCOMMON_OPT += -fPIC

ifdef INTERFACE64

FCOMMON_OPT += -i8

endif

# 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

# endif

endif

ifeq ($(F_COMPILER), IBM)

COMPILER_F77 = xlf

BU =

# FCOMMON_OPT += -qarch=440

ifdef BINARY64

FCOMMON_OPT += -q64

ifdef INTERFACE64

FCOMMON_OPT += -qintsize=8

endif

else

FCOMMON_OPT += -q32

endif

endif

ifeq ($(F_COMPILER), COMPAQ)

ifeq ($(OSNAME), Linux)

COMPILER_F77 = fort

FCOMMON_OPT += -fPIC

else

COMPILER_F77 = f77

endif

BU = _

endif

ifeq ($(F_COMPILER), PGI)

COMPILER_F77 = pgf77

BU = _

CCOMMON_OPT += -DF_INTERFACE_F2C

FCOMMON_OPT += -fPIC

COMMON_PROF += -DPGICOMPILER

ifndef BINARY64

PGCPATH = $(shell which pgcc | sed -e 's/bin\\/pgcc//;s/linux86-64/linux86/')

EXTRALIB += -L$(PGCPATH)lib -Wl,-rpath,$(PGCPATH) -lpgftnrtl -lpgc

else

PGCPATH = $(shell which pgcc | sed -e 's/bin\\/pgcc//')

EXTRALIB += -L$(PGCPATH)lib -Wl,-rpath,$(PGCPATH) -lpgftnrtl -lpgc

ifdef INTERFACE64

FCOMMON_OPT += -i8

endif

endif

# 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

# endif

endif

ifneq ($(OSNAME), CYGWIN_NT)

ifdef SMP

PTHREADLIB += -lpthread

endif

endif

ifeq ($(F_COMPILER), PATHSCALE)

COMPILER_F77 = pathf90

BU = _

CCOMMON_OPT += -DAMD_ABI -DF_PATHSCALE

FCOMMON_OPT += -fPIC

ifndef BINARY64

CCOMMON_OPT += -DF_INTERFACE_F2C

FCOMMON_OPT += -m32

else

FCOMMON_OPT += -m64

ifdef INTERFACE64

FCOMMON_OPT += -i8

endif

endif

endif

ifeq ($(F_COMPILER), SUN)

COMPILER_F77 = f90

BU = _

CCOMMON_OPT += -DF_SUN

FCOMMON_OPT += -pic

ifndef BINARY64

CCOMMON_OPT += -DF_INTERFACE_F2C

endif

endif

ifeq ($(F_COMPILER), F2C)

COMPILER_F77 = f2cf77

BU = _

CCOMMON_OPT += -DF_INTERFACE_F2C -DNEED_F2CCONV

FCOMMON_OPT += -Wall -fPIC

endif

ifdef SMP

CCOMMON_OPT += -DSMP_SERVER

ifeq ($(OSNAME), Linux)

CCOMMON_OPT += -pthread

endif

endif

ifndef GETARCH_CC

GETARCH_CC = gcc

endif

ARCH := $(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_THREADS

MAX_THREADS $(GETARCH_FLAGS)))

:= $(shell (cd $(TOPDIR); ./getarch 7 $(GETARCH_CC)

endif

CCOMMON_OPT += -DMAX_CPU_NUMBER=$(MAX_THREADS)

LIBPREFIX = libgoto

ARFLAGS =

CPP = $(CC) -E

AR = $(COMPILER_PREFIX)ar

AS = $(COMPILER_PREFIX)as

LD = $(COMPILER_PREFIX)ld

RANLIB = $(COMPILER_PREFIX)ranlib

include $(TOPDIR)/Makefile.$(ARCHSUBDIR)

CCOMMON_OPT += -DASMNAME=$(FU)$(*F) -DNAME=$(*F)$(BU) -DCNAME=$(*F)

ifeq ($(CORE), PPC440)

CCOMMON_OPT += -DALLOC_QALLOC

endif

ifeq ($(CORE), PPC440FP2)

CCOMMON_OPT += -DALLOC_STATIC

endif

ifdef NUMA_AFFINITY

-DASMFNAME=$(FU)$(*F)$(BU)

CCOMMON_OPT += -DUSE_MEMORY_AFFINITY

MISCLIB += -lnuma

EXTRALIB += -lnuma

endif

ifeq ($(FU), _)

CCOMMON_OPT += -DFUNDERSCORE=$(FU) -DNEEDFUNDERSCORE

endif

ifeq ($(BU), _)

CCOMMON_OPT += -DBUNDERSCORE=$(BU) -DNEEDBUNDERSCORE

endif

CFLAGS = $(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 SMP

LIBNAME = $(LIBPREFIX)_$(LIBSUBARCH)$(REVISION).a

LIBNAME_P = $(LIBPREFIX)_$(LIBSUBARCH)$(REVISION)_p.a

else

LIBNAME = $(LIBPREFIX)_$(LIBSUBARCH)p$(REVISION).a

LIBNAME_P = $(LIBPREFIX)_$(LIBSUBARCH)p$(REVISION)_p.a

endif

LIBSONAME = $(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/acml3.5.0

MKLPATH = /opt/intel/mkl/9.0/lib

# MKLPATH = $(HOME)/misc/mkl/9.0/lib

ATLASPATH = /opt/atlas/3.7.8

FLAMEPATH = $(HOME)/flame/lib

4、./quickbuild.32bit 生成libgoto_katmaip-r1.09.so文件

5、cp libgoto_katmaip-r1.09.so /usr/local/lib

6、安装fftw 解压fftw-3.1.2.tar

7、./configure --prefix=/usr/local/fftw

8、make

9、make install

5 安装VASP

1、)解压vasp.5.2和vasp.5.lib：

tar xzvf vasp.5.2.tar.gz

tar xzvf vasp.5.lib.tar.gz

2、进入vasp.5.lib

cp makefile.linux_pg makefile

make

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make

3、进入vasp.5.2目录下，在终端输入：

cp makefile.linux_pg makefile

vi 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

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