vasp.5.2编译过程

Vasp.5.2编译

⒈正常安装ifort编辑器（如vasp.4.6安装过程）

修改环境变量

# .bashrc

# User specific aliases and functions

# Source global definitions

if [ -f /etc/bashrc ]; then

. /etc/bashrc

#IFORT=/home/usr1/intel/

PATH="/home/usr1/intel/fce/9.0/bin":${PATH}

PATH="/home/usr1/intel/idbe/9.0/bin":${PATH}

export PATH

MANPATH="/home/usr1/intel/fce/9.0/man":${MANPATH}

MANPATH="/home/usr1/intel/idbe/9.0/man":${MANPATH}

export MANPATH

LD_LIBRARY_PATH="/home/usr1/intel/fce/9.0/lib":${LD_LIBRARY_PATH}

export LD_LIBRARY_PATH

#

INTEL_LICENSE_FILE="/home/usr1/intel/licenses":$INTEL_LICENSE_FILE

export INTEL_LICENSE_FILE

#

fi

⒉安装mkl

⑴过程如vasp.4.6的过程

⑵编译mkl的FFTW函数库：进入到opt/intel/mkl/xxxx/interfaces/fftw3xf(默认安装)的路径,在root权限下在终端键入make libem64t compiler=intel。

加入环境变量

# .bashrc

# User specific aliases and functions

# Source global definitions

if [ -f /etc/bashrc ]; then

. /etc/bashrc

LD_LIBRARY_PATH="/opt/intel/mkl/10.0.1.014/lib/em64t":${LD_LIBRARY_PATH}

INCLUDE="/opt/intel/mkl/10.0.1.014/include":${INCLUDE}

export INCLUDE

#

fi

⒊安装openmpi

⑴解压文件，在终端中进入openmpi-xxxx（代表版本）的目录。

⑵在终端中键入./configure –prefix=/安装目录FC=ifort F77=ifort

⑶当前目录下进入超级用户并在终端键入make。

结束后再键入make install

加入环境变量

# .bashrc

export PATH="/usr/local/openmpi-1.4.2/bin":${PATH}

#

LD_LIBRARY_PATH="/usr/local/openmpi-1.4.2/lib":${LD_LIBRARY_PATH}

#

INCLUDE="/usr/local/openmpi-1.4.2/include":${INCLUDE}

#

fi

⒋安装GotoBLAS

⑴解压文件在终端下进入解压文件的目录

⑵修改Makefile.rule 第一页

#

# Beginning of user configuration

#

# This library's version

REVISION = -r1.26

# Which C compiler do you prefer? Default is gcc.

C_COMPILER = GNU

# C_COMPILER = INTEL

# C_COMPILER = PGI

# Now you don't need Fortran compiler to build library.

# If you don't spcifly Fortran Compiler, GNU g77 compatible

# interface will be used.

# 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(X86_64, SPARC, Power/PowerPC or WINDOWS).

# BINARY64 = 1

# If you want to build threaded BLAS

# SMP = 1

# You can define maximum number of threads. Basically it should be

# less than actual number of cores. If you don't specify one, it's

# automatically detected by script.

# MAX_THREADS = 16

# If you want to use legacy threaded Level 3 implementation.

# Some architecture prefer this algorithm, but it's rare.

# USE_SIMPLE_THREADED_LEVEL3 = 1

# If you want to use GotoBLAS with accerelator like Cell or GPGPU

# This is experimental and currently won't work well.

在终端运行make