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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

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

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}

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

⑶之后在终端下运行quickbuild.64bit生成一个和机器内核有关的文件作为BLAS的库。

⒌编译VASP

⑴进入vasp.5.lib目录

在终端输入cp makefile.linux_ifc_P4 makefile

进入makefile：将FC=ifc改成ifort

编译VASP

⑴进入vasp.5.2的目录

在终端输入cp makefile.linux_ifc_P4 makefile

修改makefile文件

.SUFFIXES: .inc .f .f90 .F

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

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

# bases systems

# we recommend this makefile for both Intel as well as AMD systems

# for AMD based systems appropriate BLAS and fftw libraries are

# however mandatory (whereas they are optional for Intel platforms)

# The makefile was tested only under Linux on Intel and AMD platforms

# the following compiler versions have been tested:

# - ifc.7.1 works stable somewhat slow but reliably

# - ifc.8.1 fails to compile the code properly

# - ifc.9.1 recommended (both for 32 and 64 bit)

# - ifc.10.1 partially recommended (both for 32 and 64 bit)

# tested build 20080312 Package ID: l_fc_p_10.1.015

# the gamma only mpi version can not be compiles

# using ifc.10.1

# it might be required to change some of library pathes, since

# LINUX installation vary a lot

# Hence check ***ALL*** options in this makefile very carefully

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

# BLAS must be installed on the machine

# there are several options:

# 1) very slow but works:

# retrieve the lapackage from https://www.sodocs.net/doc/5814823395.html,

# and compile the blas routines (BLAS/SRC directory)

# please use g77 or f77 for the compilation. When I tried to

# use pgf77 or pgf90 for BLAS, VASP hang up when calling

# ZHEEV (however this was with lapack 1.1 now I use lapack 2.0)

# 2) more desirable: get an optimized BLAS

# the two most reliable packages around are presently:

# 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium)

# https://www.sodocs.net/doc/5814823395.html,/software/products/mkl/

# this is really excellent, if you use Intel CPU's

# 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD,

# around 30 GFlops on Quad core)

# Kazushige Goto's BLAS

# https://www.sodocs.net/doc/5814823395.html,/users/kgoto/signup_first.html

# https://www.sodocs.net/doc/5814823395.html,/resources/software/

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

# all CPP processed fortran files have the extension .f90

SUFFIX=.f90

#----------------------------------------------------------------------- # fortran compiler and linker

#----------------------------------------------------------------------- FC=ifort

# fortran linker

FCL=$(FC)

#----------------------------------------------------------------------- # whereis CPP ?? (I need CPP, can't use gcc with proper options)

# that's the location of gcc for SUSE 5.3

# CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C

# that's probably the right line for some Red Hat distribution:

# CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C

# SUSE X.X, maybe some Red Hat distributions:

CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)

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

# possible options for CPP:

# NGXhalf charge density reduced in X direction

# wNGXhalf gamma point only reduced in X direction

# avoidalloc avoid ALLOCATE if possible

# PGF90 work around some for some PGF90 / IFC bugs

# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD

# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS) # RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS) #-----------------------------------------------------------------------

CPP = $(CPP_) -DHOST=\"LinuxIFC\" \

-Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \

# -DRPROMU_DGEMV -DRACCMU_DGEMV

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

# general fortran flags (there must a trailing blank on this line)

# byterecl is strictly required for ifc, since otherwise

# the WAVECAR file becomes huge

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

FFLAGS = -I/opt/intel/mkl/10.0.1.014/include/fftw -FR -lowercase -assume byterecl

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

# optimization

# we have tested whether higher optimisation improves performance

# -axK SSE1 optimization, but also generate code executable on all mach.

# xK improves performance somewhat on XP, and a is required in order

# to run the code on older Athlons as well

# -xW SSE2 optimization

# -axW SSE2 optimization, but also generate code executable on all mach.

# -tpp6 P3 optimization

# -tpp7 P4 optimization

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

# ifc.9.1, ifc.10.1 recommended

OFLAG=-O3

OFLAG_HIGH = $(OFLAG)

OBJ_HIGH =

OBJ_NOOPT =

DEBUG = -FR -O0

INLINE = $(OFLAG)

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

# the following lines specify the position of BLAS and LAPACK

# VASP works fastest with the libgoto library

# so that's what we recommend

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

#ATLASHOME=/home/usr1/software/vasp/opt_libs/atlas/Linux_HAMMER64SSE2_2/lib #BLAS= -L$(ATLASHOME) -lf77blas -latlas

# mkl.10.0

# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines

#BLAS=-L/opt/intel/mkl/10.0.1.014/lib/em64t -lmkl -lpthread

BLAS=/home/usr1/software/GotoBLAS/libgoto_opteronp-r1.26.so

# even faster for VASP Kazushige Goto's BLAS

# https://www.sodocs.net/doc/5814823395.html,/users/kgoto/signup_first.html

# parallel goto version requires sometimes -libverbs

#BLAS= /opt/libs/libgoto/libgoto.so

# LAPACK, simplest use vasp.5.lib/lapack_double

LAPACK= ../vasp.5.lib/lapack_double.o

# use the mkl Intel lapack

#LAPACK= -lmkl_lapack

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

LIB = -L../vasp.5.lib -ldmy \

../vasp.5.lib/linpack_double.o $(LAPACK) \

$(BLAS)

# options for linking, nothing is required (usually)

LINK =

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

# fft libraries:

# VASP.5.2 can use fftw.3.1.X (https://www.sodocs.net/doc/5814823395.html,)

# since this version is faster on P4 machines, we recommend to use it

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

#FFT3D = fft3dfurth.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available

#FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a

#=======================================================================

# MPI section, uncomment the following lines until

# general rules and compile lines

# presently we recommend OPENMPI, since it seems to offer better

# performance than lam or mpich

# !!! Please do not send me any queries on how to install MPI, I will

# certainly not answer them !!!!

#=======================================================================

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

# fortran linker for mpi

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

FC=/usr/local/openmpi-1.4.2/bin/mpif90

FCL=$(FC)

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

# additional options for CPP in parallel version (see also above):

# NGZhalf charge density reduced in Z direction

# wNGZhalf gamma point only reduced in Z direction

# scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net)

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

CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \

-Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \

-DMPI_BLOCK=8000

## -DRPROMU_DGEMV -DRACCMU_DGEMV

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

# location of SCALAPACK

# if you do not use SCALAPACK simply leave that section commented out

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

#BLACS=$(HOME)/archives/SCALAPACK/BLACS/

#SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK

#SCA= $(SCA_)/libscalapack.a \

# $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a

SCA=

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

# libraries for mpi

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

LIB = -L../vasp.5.lib -ldmy \

../vasp.5.lib/linpack_double.o $(LAPACK) \

-L/opt/intel/mkl/10.0.1.014/lib/em64t \

-lmkl_em64t -lguide -lpthread -lm \

# $(SCA) $(BLAS)

# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller

#FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/intel/mkl/10.0.1.014/lib/em64t/libfftw3xf_intel.a

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

# general rules and compile lines

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

BASIC= symmetry.o symlib.o lattlib.o random.o

SOURCE= base.o mpi.o smart_allocate.o xml.o \

constant.o jacobi.o main_mpi.o scala.o \

asa.o lattice.o poscar.o ini.o xclib.o xclib_grad.o \

radial.o pseudo.o mgrid.o gridq.o ebs.o \

mkpoints.o wave.o wave_mpi.o wave_high.o \

$(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \

mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \

metagga.o constrmag.o cl_shift.o relativistic.o LDApU.o \

paw_base.o egrad.o pawsym.o pawfock.o pawlhf.o paw.o \

mkpoints_full.o charge.o dipol.o pot.o \

dos.o elf.o tet.o tetweight.o hamil_rot.o \

steep.o chain.o dyna.o sphpro.o us.o core_rel.o \

aedens.o wavpre.o wavpre_noio.o broyden.o \

dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \

brent.o stufak.o fileio.o opergrid.o stepver.o \

chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \

mymath.o internals.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \ hamil_high.o nmr.o force.o \

pead.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.o

davidson.o \

electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o \ optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \ hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \

lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \

linear_optics.o linear_response.o \

setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \ ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \ ump2.o bse.o acfdt.o chi.o sydmat.o

INC=

vasp: $(SOURCE) $(FFT3D) $(INC) main.o

rm -f vasp

$(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK)

makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)

$(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB) zgemmtest: zgemmtest.o base.o random.o $(INC)

$(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB) dgemmtest: dgemmtest.o base.o random.o $(INC)

$(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)

ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC) $(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)

kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)

$(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)

clean:

-rm -f *.g *.f *.o *.L *.mod ; touch *.F

main.o: main$(SUFFIX)

$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX)

xcgrad.o: xcgrad$(SUFFIX)

$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX)

xcspin.o: xcspin$(SUFFIX)

$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX)

makeparam.o: makeparam$(SUFFIX)

$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX)

makeparam$(SUFFIX): makeparam.F main.F

# MIND: I do not have a full dependency list for the include

# and MODULES: here are only the minimal basic dependencies

# if one strucuture is changed then touch_dep must be called

# with the corresponding name of the structure

base.o: base.inc base.F

mgrid.o: mgrid.inc mgrid.F

constant.o: constant.inc constant.F

lattice.o: lattice.inc lattice.F

setex.o: setexm.inc setex.F

pseudo.o: pseudo.inc pseudo.F

poscar.o: poscar.inc poscar.F

mkpoints.o: mkpoints.inc mkpoints.F

wave.o: wave.inc wave.F

nonl.o: nonl.inc nonl.F

nonlr.o: nonlr.inc nonlr.F

$(OBJ_HIGH):

$(CPP)

$(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)

$(OBJ_NOOPT):

$(CPP)

$(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)

fft3dlib_f77.o: fft3dlib_f77.F

$(CPP)

$(F77) $(FFLAGS_F77) -c $*$(SUFFIX)

.F.o:

$(CPP)

$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)

.F$(SUFFIX):

$(CPP)

$(SUFFIX).o:

$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)

# special rules

#----------------------------------------------------------------------- # these special rules are cummulative (that is once failed

# in one compiler version, stays in the list forever)

# -tpp5|6|7 P, PII-PIII, PIV

# -xW use SIMD (does not pay of on PII, since fft3d uses double prec)

# all other options do no affect the code performance since -O1 is used

fft3dlib.o : fft3dlib.F

$(CPP)

$(FC) -FR -lowercase -O2 -c $*$(SUFFIX) fft3dfurth.o : fft3dfurth.F

$(CPP)