VASP并行版本安装

VASP install

(1) yum install gcc-c++

[aaa@localhost]yum install gcc-c++

●gcc, g++ and gfortran is required by some packages.

(2) intel C&fortran ipcc&ifort

[aaa@localhost]tar zxvf parallel_studio_xe_2013_update2.tgz

[aaa@localhost]cd parallel_studio_xe_2013_update2

[aaa@localhost]./install.sh

Figure 1. (a) screen-shot during installing of intel fortran.

Setting .bashrc enviroment

Figure 1. (b) .bashrc environment setting for intel fortran.

●.bashrc setting: must add in .bashrc in either root or common users

(3) Installing openmpi

(3.1) [aaa@localhost] ./configure CC=icc CXX=g++ F77=ifort FC=ifort --prefix=/home/aaa/programs/openmpi (3.2) [aaa@localhost] make all

(3.3) [aaa@localhost] make install

Figure 2. bashrc environment setting for openmpi.

●“./configure CC=icc CXX=icpc F77=ifort FC=ifort”indicates that install openmpi it might be

better to use same provider(INTEL) for C and fortran complier

●.bashrc setting: must add in .bashrc in either root or common users

(4) fftw

[aaa@localhost] tar zxvf fftw-3.3.5.tar.gz

[aaa@localhost] cd fftw-3. 3.5

[aaa@localhost]./configure --prefix=/home/aaa/programs/fftw-3.3.5

[aaa@localhost] make

[aaa@localhost] make install

(5)makefile for vasp.5.lib

Notice: The files in vasp.5.lib when it is initialized should be new.

.SUFFIXES: .inc .f .F

# C-preprocessor

CPP = icpc -E -P -C $*.F >$*.f

CC = icc

FC=ifort

CFLAGS = -O

OFLAGS = -O3 -align -xT

FFLAGS = -O0 -FI

FREE = -FR

DOBJ = preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o

#-----------------------------------------------------------------------

# general rules

#-----------------------------------------------------------------------

libdmy.a: $(DOBJ) lapack_double.o linpack_double.o lapack_atlas.o

-rm libdmy.a

ar vq libdmy.a $(DOBJ)

.c.o:

$(CC) $(CFLAGS) -c $*.c

.F.o:

$(CPP)

$(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f

.F.f:

$(CPP)

.f.o:

$(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f

Figure 3. makefile for vasp.5.lib.

(6) makefile for vasp.5.3

Notice: The fftw should be set in right path in makefile

.SUFFIXES: .inc .f .f90 .F

#-----------------------------------------------------------------------

# Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron

# based systems

FFLAGS = -FR -names lowercase -assume byterecl -heap-arrays 64 -I/home/aaa/programs/intel/composer_xe_2013.2.146/mkl/include/fftw OFLAG=-O2 -ip

OFLAG_HIGH = $(OFLAG)

OBJ_HIGH =

OBJ_NOOPT =

DEBUG = -FR -O0

INLINE = $(OFLAG)

# mkl path for ifc 12 compiler

MKL_PATH=$(MKLROOT)/lib/intel64

MKL_FFTW_PATH=$(MKLROOT)/interfaces/fftw3xf/

# BLAS