ifort+vasp编译安装

vasp的编译安装可以说是千奇百怪，我采用的是ivf的编译器和mpich2进行最简单的编译，系统是ubuntu14.04，不得不说，就是因为这个系统，当时浪费了我一个星期的时间进行编译。

首先，安装ifort，选择ifort的一大原因是因为ifort有免费适用版，可以申请到一年的适用权。先用邮箱申请一个lic，Intel会把ID和下载地址通过邮箱告诉你，下载下来正常安装即可（教育网速度尚可，能有10M/s的速度，业界良心啊。）

其次，安装mpich2，ubuntu源里自带
sudo apt-get install mpich2

对于vasp的源代码，分两步编译，一步是编译vasp.5.lib，这个只需要把makefile_ivf复制成makefile文件，把gcc和ivf换成icc和ifort即可。这部分没什么难得。

编译并行vasp程序的makefile文件首先用makefile_linux_ivf复制成makefile文件。做如下修改：

53~55行注视掉；70行（CPP_开头）把“-C”参数删掉，否则无法正常编译，这个问题纠结我一个多星期的关键所在，而且网上也没有说明；注释点BALS行，添加自己intel编译器mkl库的位置；LAPACK行留空；从mpi开始，打开相应的编译项。

最终的vasp并行编译的makefile模版如下：
.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 ftp.netlib.org # 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) # http://developer.intel.com/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 # http://www.cs.utexas.edu/users/kgoto/signup_first.html # http://www.tacc.utexas.edu/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 <$*.F | /usr/bin/cpp -P -traditional >$*$(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

# PGF89               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)

# tbdyn                 MD package of Tomas  Bucko

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

#          -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 =  -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=-O2 -ip -ftz 
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

#-----------------------------------------------------------------------
# mkl.10.0

# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines

#BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread
# even faster for VASP Kazushige Goto's BLAS

# http://www.cs.utexas.edu/users/kgoto/signup_first.html

# parallel goto version requires sometimes -libverbs

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

BLAS=-L/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread

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

LAPACK= 
# 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 (http://www.fftw.org)

# 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=mpif90 -f90=ifort

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)

# 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)

# tbdyn                 MD package of Tomas  Bucko

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

     -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc\

     -DMPI_BLOCK=8000

##    -DRPROMU_DGEMV  -DRACCMU_DGEMV  -DNGZhalf
#-----------------------------------------------------------------------

# 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) \

      $(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   = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o  /opt/libs/fftw-3.1.2/lib/libfftw3.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  mgrid.o  xclib.o  vdw_nl.o  xclib_grad.o \

         radial.o   pseudo.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  \

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

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

         mkpoints_full.o       charge.o   Lebedev-Laikov.o  stockholder.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 dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \

         hamil_high.o nmr.o    pead.o     mlwf.o     subrot.o   subrot_scf.o \

         force.o    pwlhf.o  gw_model.o optreal.o   davidson.o  david_inner.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_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \

         rmm-diis_mlr.o  linear_response_NMR.o
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.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)

$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
fftw3d.o : fftw3d.F

$(CPP)

$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
wave_high.o : wave_high.F

$(CPP)

$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
radial.o : radial.F

$(CPP)

$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
symlib.o : symlib.F

$(CPP)

$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
symmetry.o : symmetry.F

$(CPP)

$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
wave_mpi.o : wave_mpi.F

$(CPP)

$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
wave.o : wave.F

$(CPP)

$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
dynbr.o : dynbr.F

$(CPP)

$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
asa.o : asa.F

$(CPP)

$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
broyden.o : broyden.F

$(CPP)

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

$(CPP)

$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

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

《ifort+vasp编译安装》有7条评论

玻璃钢电缆支架说道：

2015年4月28日下午2:36

右边那个很形像的卡通效果很不错噢

回复
猎户项圈说道：

2014年8月19日下午3:40

太长不看。。。 😎

回复
1. hsyyf说道：
  
  2014年8月19日下午4:43
  
  反正你也用不到 😯
  
  回复
  1. 猎户项圈说道：
    
    2014年8月19日下午5:50
    
    test
    
    回复
  2. hsyyf说道：
    
    2014年8月19日下午10:27
    
    测试邮箱
    
    回复
    1. hsyyf说道：
      
      2014年8月19日下午10:27
      
      测试邮箱？？
      
      回复
    2. hsyyf说道：
      
      2014年8月19日下午11:49
      
      再次测试邮箱 👿 👿 👿
      
      回复

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