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首先感謝大家的熱心幫忙！
冒昧的把本人的安裝麻煩貼出來，希望能得到你的指點，由于實驗室本人室唯一一個開始安裝vasp軟件的人。即使用大家講的安裝經驗都不能通過，因為網上的intel compiler, OS更新太快，別人講的舊系統(tǒng)都不能安裝�？隙ㄓ泻芏嘞蛭疫@樣，利用最新版本的系統(tǒng)安裝vasp，而不能成功的。花了很長時間都沒有裝成，所以向大家請教了。
1. 系統(tǒng)； Cent os 6.2
uname -a
Linux localhost.localdomain 2.6.32-220.el6.x86_64 #1 SMP Tue Dec 6 19:48:22 GMT 2011 x86_64 x86_64 x86_64 GNU/Linux
2.根據(jù) 官方并行安裝需要的軟件，已下載
l_ccompxe_intel64_2011.8.273.tgz NCOM_L_CMP_FOR_NR2M-RVWSDGX5.lic
l_fcompxe_intel64_2011.8.273.tgz NCOM_L_CMP_FOR_NR2M-RVWSDGX5.lic
mpich2-1.4.1p1.tar.gz
vasp.4.6.tar.gz vasp.4.lib.tar.gz
注；由于l_ccompxe_intel64_2011.8.273.tgz 或者l_fcompxe_intel64_2011.8.273.tgz 里面已經帶intel MKL，就沒有下載MKL
3. 安裝軟件結果的成功標志
[mao@localhost ~]$ which ifort
/opt/intel/composer_xe_2011_sp1.8.273/bin/intel64/ifort
[mao@localhost ~]$ which icc
/opt/intel/composer_xe_2011_sp1.8.273/bin/intel64/icc
[mao@localhost ~]$ which mpd
/opt/intel/composer_xe_2011_sp1.8.273/mpirt/bin/intel64/mpd
[mao@localhost ~]$ which mpicc
~/Downloads/MPI/mpich2-install/bin/mpicc
[mao@localhost ~]$ which mpiexec
~/Downloads/MPI/mpich2-install/bin/mpiexec
[mao@localhost ~]$ which mpirun
~/Downloads/MPI/mpich2-install/bin/mpirun
[mao@localhost ~]$ which gfortran
/usr/bin/gfortran
[mao@localhost ~]$ which gcc
/usr/bin/gcc
[mao@localhost ~]$ which g++
/usr/bin/g++
[mao@localhost ~]$ which c++
/usr/bin/c++
注；修改了./bashrc
4， vasp 編譯
（1）vasp.4.lib.tar.gz
[mao@localhost VASP]$ tar -zxvf vasp.4.lib.tar.gz
vasp.4.lib/
vasp.4.lib/makefile.rs6000
vasp.4.lib/makefile.linux_ifc_P4
vasp.4.lib/sclock_nec.F
vasp.4.lib/sclock_t3d.F
vasp.4.lib/derrf.c
vasp.4.lib/fujitsu.F
vasp.4.lib/README.lapack
vasp.4.lib/ptimers.f
vasp.4.lib/ptimers.h
vasp.4.lib/linpack_double.f
vasp.4.lib/makefile.dec
vasp.4.lib/makefile.nec
vasp.4.lib/makefile.t3d
vasp.4.lib/makefile.t3e
vasp.4.lib/makefile.sgi
vasp.4.lib/makefile.sp2
vasp.4.lib/makefile.sun
vasp.4.lib/makefile.vpp
vasp.4.lib/drdatab.F
vasp.4.lib/lapack_double_1.1.f
vasp.4.lib/crayerrf.F
vasp.4.lib/diolib.F
vasp.4.lib/lapack_double.f
vasp.4.lib/serrf.c
vasp.4.lib/preclib.F
vasp.4.lib/dclock_simple.c
vasp.4.lib/linpack_single.f
vasp.4.lib/makefile.linux
vasp.4.lib/timing_.c
vasp.4.lib/dclock.c
vasp.4.lib/sclock_cray.F
vasp.4.lib/lapack_single.f
vasp.4.lib/makefile.linux_pg
vasp.4.lib/timing_ds20.c
vasp.4.lib/makefile.rs6000_p1
vasp.4.lib/makefile.linux_ifc_ath
vasp.4.lib/makefile.linux_ifc_opt
vasp.4.lib/makefile.linux_pgi_opt
vasp.4.lib/dclock_.c
vasp.4.lib/stripnr
vasp.4.lib/lapack_atlas.f
vasp.4.lib/errf.F
vasp.4.lib/timing.fujitsu.F
vasp.4.lib/makefile.fujitsu
vasp.4.lib/makefile.hpux_itanium
vasp.4.lib/derrf_.c
vasp.4.lib/dclock_ds20.c
vasp.4.lib/makefile.linux_alpha
vasp.4.lib/makefile.linux_efc_itanium
vasp.4.lib/makefile.hp
vasp.4.lib/makefile.cray
vasp.4.lib/timing.c
vasp.4.lib/lapack_single_1.1.f
vasp.4.lib/dlexlib.F
vasp.4.lib/makefile.linux_abs
vasp.4.lib/itmtv.s
vasp.4.lib/derrf_t3d.c
[mao@localhost vasp.4.lib]$ cp makefile.linux_ifc_ath makefile
[mao@localhost vasp.4.lib]$ gedit makefile
# FC=ifc 改成 FC=ifort
[mao@localhost vasp.4.lib]$ make
gcc -E -P -C preclib.F >preclib.f
ifort -O0 -FI -FR -c preclib.f
cc -O -c timing_.c
cc -O -c derrf_.c
cc -O -c dclock_.c
gcc -E -P -C diolib.F >diolib.f
ifort -O0 -FI -FR -c diolib.f
gcc -E -P -C dlexlib.F >dlexlib.f
ifort -O0 -FI -FR -c dlexlib.f
gcc -E -P -C drdatab.F >drdatab.f
ifort -O0 -FI -FR -c drdatab.f
ifort -O0 -FI -c lapack_double.f
ifort -O0 -FI -c linpack_double.f
ifort -O0 -FI -c lapack_atlas.f
rm libdmy.a
rm: cannot remove `libdmy.a': No such file or directory
make: [libdmy.a] Error 1 (ignored)
ar vq libdmy.a preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o
ar: creating libdmy.a
a - preclib.o
a - timing_.o
a - derrf_.o
a - dclock_.o
a - diolib.o
a - dlexlib.o
a – drdatab.o
得到 libdmy.a
（2）vasp.4.6.tar.gz
[mao@localhost VASP]$ tar -zxvf vasp.4.6.tar.gz
vasp.4.6/
vasp.4.6/xml_writer.F
vasp.4.6/main_mpi.F
vasp.4.6/us.F
vasp.4.6/makefile.rs6000
vasp.4.6/zgemm_opt.f
vasp.4.6/makefile.linux_ifc_P4
vasp.4.6/finite_diff.F
vasp.4.6/lattice.F
vasp.4.6/lattlib.F
vasp.4.6/nonl.inc
vasp.4.6/fftmpi.F
vasp.4.6/fftw3d.F
vasp.4.6/dfast.F
vasp.4.6/LDApU.F
vasp.4.6/relativistic.F
vasp.4.6/dgemv.f
vasp.4.6/fft3dfurth_f77.F
vasp.4.6/dipol.F
vasp.4.6/fft3dfujitsu.F
vasp.4.6/rmm-diis.F
vasp.4.6/asa.F
vasp.4.6/wave_mpi.F
vasp.4.6/ebs.F
vasp.4.6/dos.F
vasp.4.6/elf.F
vasp.4.6/ini.F
vasp.4.6/mix.F
vasp.4.6/mpi.F
vasp.4.6/paw.F
vasp.4.6/pot.F
vasp.4.6/rot.F
vasp.4.6/shm.F
vasp.4.6/edtest.F
vasp.4.6/tet.F
vasp.4.6/stm.F
vasp.4.6/xml.F
vasp.4.6/symbol.inc
vasp.4.6/makefile.dec
vasp.4.6/makefile.nec
vasp.4.6/makefile.t3d
vasp.4.6/makefile.t3e
vasp.4.6/makefile.sgi
vasp.4.6/makefile.sp2
vasp.4.6/makefile.sun
vasp.4.6/makefile.vpp
vasp.4.6/fft3dsimple.F
vasp.4.6/README
vasp.4.6/mkpoints.inc
vasp.4.6/cube.inc
vasp.4.6/fft3dfurth.F
vasp.4.6/makeparam.F
vasp.4.6/scala.F
vasp.4.6/dgemmtest.F
vasp.4.6/sphpro.F
vasp.4.6/fft3dlib.F
vasp.4.6/fft3dnec.F
vasp.4.6/mkpoints.F
vasp.4.6/setex.F
vasp.4.6/constrmag.F
vasp.4.6/all.table
vasp.4.6/poscar.inc
vasp.4.6/xcgrad.F
vasp.4.6/elpol.F
vasp.4.6/zgemmtest.F
vasp.4.6/charge.F
vasp.4.6/stepprecor.F
vasp.4.6/dynbr.F
vasp.4.6/setexch.F
vasp.4.6/stepver.F
vasp.4.6/makefile.linux_pg
vasp.4.6/fileio.F
vasp.4.6/radial.F
vasp.4.6/chgloc.F
vasp.4.6/fft3dessl+furth.F
vasp.4.6/makefile.linux_ifc_ath
vasp.4.6/makefile.linux_ifc_opt
vasp.4.6/mgrid.F
vasp.4.6/poscar.F
vasp.4.6/potex1.F
vasp.4.6/potex2.F
vasp.4.6/hamil_rot.F
vasp.4.6/base.F
vasp.4.6/steep.F
vasp.4.6/makefile.linux_pgi_opt
vasp.4.6/opergrid.F
vasp.4.6/xcspin.F
vasp.4.6/constant.F
vasp.4.6/force.F
vasp.4.6/dyna.F
vasp.4.6/jacobi.F
vasp.4.6/random.F
vasp.4.6/constant.inc
vasp.4.6/fftmpiw.F
vasp.4.6/setexm.inc
vasp.4.6/cl_shift.F
vasp.4.6/nonlr.inc
vasp.4.6/electron.F
vasp.4.6/main.F
vasp.4.6/constr_cell_relax.F
vasp.4.6/music.F
vasp.4.6/wave.inc
vasp.4.6/symlib.F
vasp.4.6/hamil.F
vasp.4.6/makefile.hpux_itanium
vasp.4.6/wavpre.F
vasp.4.6/nonl.F
vasp.4.6/tutor.F
vasp.4.6/fft3dcray.F
vasp.4.6/ffttest.F
vasp.4.6/pm.inc
vasp.4.6/smart_allocate.F
vasp.4.6/fft3dessl.F
vasp.4.6/choleski2.F
vasp.4.6/nonlr.F
vasp.4.6/symmetry.F
vasp.4.6/test.F
vasp.4.6/step.F
vasp.4.6/lattice.inc
vasp.4.6/wave.F
vasp.4.6/makefile.linux_alpha
vasp.4.6/lincom.table
vasp.4.6/makefile.linux_efc_itanium
vasp.4.6/mgrid.inc
vasp.4.6/metagga.F
vasp.4.6/preprocess
vasp.4.6/optreal.F
vasp.4.6/paircorrection.F
vasp.4.6/makefile.altrix
vasp.4.6/pseudo.F
vasp.4.6/makefile.hp
vasp.4.6/fftmpi_map.F
vasp.4.6/wavpre_noio.F
vasp.4.6/makefile.cray
vasp.4.6/pseudo.inc
vasp.4.6/subrot.F
vasp.4.6/param.inc
vasp.4.6/optics.F
vasp.4.6/ftflop.F
vasp.4.6/pardens.F
vasp.4.6/base.inc
vasp.4.6/reader.F
vasp.4.6/writer.F
vasp.4.6/setlocalpp.F
vasp.4.6/rpro.table
vasp.4.6/brent.F
vasp.4.6/broyden.F
vasp.4.6/chain.F
vasp.4.6/xclib.F
vasp.4.6/dgemm_opt.f
vasp.4.6/fft3dlib_f77.F
vasp.4.6/stufak.F
vasp.4.6/makefile.linux_abs
vasp.4.6/mpimy.inc
vasp.4.6/davidson.F
vasp.4.6/broyden.inc
[mao@localhost vasp.4.6]$ cp makefile.linux_ifc_ath makefile
[mao@localhost vasp.4.6]$ gedit makefile
[mao@localhost vasp.4.6]$ make
./preprocess base.f90 -DMPI -DHOST=\"LinuxIFC_ath\" -DIFC -Dkind8 -DNGZhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV
mpif90 -FR -lowercase -assume byterecl -O3 -axK -tpp6 -c base.f90
ifort: command line remark #10010: option '-lowercase' is deprecated and will be removed in a future release. See '-help deprecated'
ifort: command line error: option '-axK' not supported
make: *** [base.o] Error 1
makefile 文件的修改過程；（有4處，坐下面的中文標注）
.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for Athlon XP systems
#
# The makefile was tested only under Linux on Intel platforms
# (Suse 5.3- Suse 9.0)
# the followin compiler versions have been tested
# 5.0, 6.0, 7.0 and 7.1 (some 8.0 versions seem to fail compiling the code)
# presently we recommend version 7.1 or 7.0, since these
# releases have been used to compile the present code versions
#
# 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) most desirable: get an optimized BLAS
#
# the two most reliable packages around are presently:
# 3a) Intels own optimised BLAS (PIII, P4, Itanium)
# http://developer.intel.com/software/products/mkl/
# this is really excellent when you use Intel CPU's
#
# 3b) or obtain the atlas based BLAS routines
# http://math-atlas.sourceforge.net/
# you certainly need atlas on the Athlon, since the mkl
# routines are not optimal on the Athlon.
# If you want to use atlas based BLAS, check the lines around LIB=
#
# 3c) mindblowing fast SSE2 (4 GFlops on P4, 2.53 GHz)
# Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
#
#-----------------------------------------------------------------------
# all CPP processed fortran files have the extension .f90
SUFFIX=.f90
#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=ifc
# 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
# IFC work around some IFC bugs
# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4
# 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)
# for Atlas -DRPROMU_DGEMV is recommended
#-----------------------------------------------------------------------
CPP = $(CPP_) -DHOST=\"LinuxIFC_ath\" \
-Dkind8 -DNGXhalf -DCACHE_SIZE=5000 -DPGF90 -Davoidalloc \
-DRPROMU_DGEMV
#-----------------------------------------------------------------------
# general fortran flags (there must a trailing blank on this line)
#-----------------------------------------------------------------------
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
#-----------------------------------------------------------------------
OFLAG=-O3 -axK -tpp6
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)
#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
# on Athlon, VASP works fastest with the Atlas library
# so that's what I recommend
#-----------------------------------------------------------------------
# Atlas based libraries
ATLASHOME= $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_ATHLONXP_SSE1/
BLAS= -L$(ATLASHOME) -lf77blas -latlas
# use the mkl Intel libraries for p4 (www.intel.com)
# mkl.5.1
# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4 -lpthread
# mkl.5.2 requires also to -lguide library
# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4 -lguide -lpthread
# even faster Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
#BLAS= /opt/libs/libgoto/libgoto_p4_512-r0.6.so
# LAPACK, simplest use vasp.4.lib/lapack_double
#LAPACK= ../vasp.4.lib/lapack_double.o
# use atlas optimized part of lapack
LAPACK= ../vasp.4.lib/lapack_atlas.o -llapack -lcblas
# use the mkl Intel lapack
#LAPACK= -lmkl_lapack
#-----------------------------------------------------------------------
LIB = -L../vasp.4.lib -ldmy \
../vasp.4.lib/linpack_double.o $(LAPACK) \
$(BLAS)
# options for linking (for compiler version 6.X, 7.1) nothing is required
LINK =
# compiler version 7.0 generates some vector statments which are located
# in the svml library, add the LIBPATH and the library (just in case)
#LINK = -L/opt/intel/compiler70/ia32/lib/ -lsvml
#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.6 can use fftw.3.0.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------
FFT3D = fft3dfurth.o fft3dlib.o
#FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.0.1/lib/libfftw3.a
#=======================================================================
# MPI section, uncomment the following lines
#
# one comment for users of mpich or lam:
# You must *not* compile mpi with g77/f77, because f77/g77
# appends *two* underscores to symbols that contain already an
# underscore (i.e. MPI_SEND becomes mpi_send__). The pgf90/ifc
# compilers however append only one underscore.
# Precompiled mpi version will also not work !!!
#
# We found that mpich.1.2.1 and lam-6.5.X to lam-7.0.4 are stable
# mpich.1.2.1 was configured with
# ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000" \
# -f90="pgf90 -Mx,119,0x200000" \
# --without-romio --without-mpe -opt=-O \
#
# lam was configured with the line
# ./configure -prefix /opt/libs/lam-7.0.4 --with-cflags=-O -with-fc=ifc \
# --with-f77flags=-O --without-romio
#
# please note that you might be able to use a lam or mpich version
# compiled with f77/g77, but then you need to add the following
# options: -Msecond_underscore (compilation) and -g77libs (linking)
#
# !!! Please do not send me any queries on how to install MPI, I will
# certainly not answer them !!!!
#=======================================================================
#-----------------------------------------------------------------------
# fortran linker for mpi: if you use LAM and compiled it with the options
# suggested above, you can use the following line
#-----------------------------------------------------------------------
#FC=mpif77
改成 FC=mpif90
#FCL=$(FC) 改成
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)
# 1000 or 2000 are the optimal CACHE_SIZE for the parallel version
# and IFC on Athlon XP (gK)
#-----------------------------------------------------------------------
#CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC_ath\" -DIFC \
# -Dkind8 -DNGZhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \
# -DRPROMU_DGEMV
改成
CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC_ath\" -DIFC \
-Dkind8 -DNGZhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc \
-DRPROMU_DGEMV
#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------
BLACS=$(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.4.lib -ldmy \
# ../vasp.4.lib/linpack_double.o $(LAPACK) \
# $(SCA) $(BLAS)
改成
LIB = -L../vasp.4.lib -ldmy \
../vasp.4.lib/linpack_double.o $(LAPACK) \
$(SCA) $(BLAS)
# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
#FFT3D = fftmpi.o fftmpi_map.o fft3dlib.o
# fftw.3.0.1 is slighly faster and should be used if available
#FFT3D = fftmpiw.o fftmpi_map.o fft3dlib.o /opt/libs/fftw-3.0.1/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 setex.o radial.o \
pseudo.o mgrid.o mkpoints.o wave.o wave_mpi.o $(BASIC) \
nonl.o nonlr.o dfast.o choleski2.o \
mix.o charge.o xcgrad.o xcspin.o potex1.o potex2.o \
metagga.o constrmag.o pot.o cl_shift.o force.o dos.o elf.o \
tet.o hamil.o steep.o \
chain.o dyna.o relativistic.o LDApU.o sphpro.o paw.o us.o \
ebs.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 \
dipol.o xclib.o chgloc.o subrot.o optreal.o davidson.o \
edtest.o electron.o shm.o pardens.o paircorrection.o \
optics.o constr_cell_relax.o stm.o finite_diff.o \
elpol.o setlocalpp.o
INC=
vasp: $(SOURCE) $(FFT3D) $(INC) main.o
rm -f vasp
$(FCL) -o vasp $(LINK) main.o $(SOURCE) $(FFT3D) $(LIB)
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
#-----------------------------------------------------------------------
# -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 -e95 -vec_report3 -O1 -tpp6 -prefetch -unroll0 -c $*$(SUFFIX)
$(CPP)
$(FC) -FR -lowercase -e95 -c $*$(SUFFIX)
lattlib.o: lattlib.F
$(CPP)
$(FC) -FR -lowercase -e95 -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)
dynbr.o : dynbr.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
us.o : us.F
$(CPP)
$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)
broyden.o : broyden.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
wave.o : wave.F
$(CPP)
$(FC) -FR -lowercase -O0 -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
問題所在；
vasp.4.lib 應該是編譯過去了，但在編譯vasp.4.6時，改了一些makefile的基本問題，
可是就是編譯不過去，不知道有哪為最近成功安裝過vasp程序能否指點一下。先謝謝了！ |
|
回復此樓
10+3