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[交流]
【求助】vasp安装与编译问题(100金币)
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各位大虾，对VASP安装和编译问题，我实在感到迷茫。 论坛上的资料绝大多数是以VASP.4.6，vasp.4.lib，L_mkl_p_9.1.023, l_fc_pl_9.1.036为例，可能大多数是抄袭或直接引用过来。不排除按步就班，编译成功的。 但是现在各种软件不断更新，其中L_mkl_p_9.1.023在RHEL5以上的版本就不能成功，GLIBC不匹配，网上也没有找到解决方法。升级GLIBC或导致不可预知的后果。 同时mkl,ifc及vasp均为新版本，前两个升级了N次了。 各位高手大虾，本人是初学，自已弄了一台组装8cpu服务器瞎折腾，安装了RHEL5.2。但是vasp安装却始终装不上，安装过程按照论坛资料上的那以SUSE为例的版本，最后不能make成功，错误信息为：cannot find -lmkl_lapack。本次试过N次了，因为对makefile的修改比较烦琐，害怕改错或漏改了某处，所以做了不10次的修改，但都不能MAKE成功。心恢意冷，只好在这里求助了。 希望有大虾提供我一个自已编译成功的安装过程，希望是RHEL5以上系统的。当然越详细越好！100金币酬劳。每个回贴一个金币，拒绝灌水！ 本人EMAIL: hedge80@sina.com.cn. 同时问一下，为什么对makefile文件要做这么多的改动？这些改动的依据是什么？每安装一次（不管是哪一个版本）都要做这么多的改动吗？拷贝vasp.4.lib中的makefile.linux文件时如何选择？（里面有很多的makefile文件）. 另外安装Mkl和ifc的时候，修改环境变量主要是修改什么？？ 我的问题可能太弱，但后进末学，勿怪。 [ Last edited by hedge on 2010-11-29 at 17:16 ] |
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小木虫(金币+0.5):给个红包，谢谢回帖交流
cenwanglai(金币+2):谢谢回复！ 2010-12-08 16:52:14
小木虫(金币+0.5):给个红包，谢谢回帖交流
cenwanglai(金币+2):谢谢回复！ 2010-12-08 16:52:14
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你要知道你的ifort icc还有MKL的路径 用p4那个Makefile文件 安装上ifort icc MKL后还要把它们source一下 如source /opt/intel/Compiler/11.1/072/bin/intel64/ifortvars_intel64 把里面FC BLAS LAPACK路径改为你的安装路径就行了 如FC=/opt/intel/Compiler/11.1/073/bin/intel64/ifort BLAS=-L/opt/intel/mkl/10.2.4.032/lib/em64t -lmkl_intel_ilp64 -lmkl_core -lguide -lpthread lapack LAPACK=-L/opt/intel/mkl/10.2.6.038/lib/em64t -lmkl_intel_lp64 -lmkl_blacs_lp64 -lmkl_sequential -lmkl_vml_mc -lmkl_core -liomp5 希望能对你有所帮助 |
7楼2010-12-08 16:48:07
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cenwanglai(金币+3):谢谢，欢迎常来！ 2010-12-01 09:44:20
hedge(金币+16): 2010-12-01 14:27:16
cenwanglai(金币+3):谢谢，欢迎常来！ 2010-12-01 09:44:20
hedge(金币+16): 2010-12-01 14:27:16
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我认为VASP的安装几乎与Linux的发行版无关，我在Ubuntu10.04（双核，奔D）上安装成功过，在Ubuntu10.10（四核，Intel）上也安装成功过，昨天刚刚在RHEL6（四核Intel）上安装成功VASP4.6。我是按照intel官方论坛上做的，它使用的icc、ifc、RHEL和intel自己的mpi、mkl；而我使用的是gcc、gfortran、openmpi、mkl和Ubuntu（RHEL6也用过，makefile没有改动）我发现我几乎没有做什么改动就照搬下来了。我安装的经验表明：VASP的安装与使用的编译器和数学库有关，只要编译器和数学库一样（主要是数学库），makefile文件就一样。 这是我整理编写的我编译安装的过程，32位的和64位的串/并行都有，RHEL6上也照此步骤和设置，没有改动。网上很多帖子已经给出了很详细的过程和解答，我这里只给出我安装过程中的命令和makefile需要修改的地方，我感觉应该对你有用。 据说，在Intel平台上使用IFC、ICC、MKL最快，另外，使用IFC计算大体系有时会出现Segment Fault，但是同样的体系这个问题在Gfortran上没有出现过，所以我一直用Gfortran；关于这个问题见http://muchong.com/bbs/viewthread.php?tid=2583137和http://muchong.com/bbs/viewthread.php?tid=2493388 希望对你有用。 [ Last edited by Prettyswan on 2010-12-1 at 22:43 ] |
» 本帖已获得的红花（最新10朵）
qphll6楼2010-12-01 09:25:36
2楼2010-11-29 17:05:21
3楼2010-11-29 19:58:00
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全部的makefile文件： .SUFFIXES: .inc .f .f90 .F #----------------------------------------------------------------------- # Makefile for Intel Fortran compiler for P4 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) #----------------------------------------------------------------------- #CPP = $(CPP_) -DHOST=\"LinuxIFC\" \ -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \ # -DRPROMU_DGEMV -DRACCMU_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 -xW -tpp7 OFLAG_HIGH = $(OFLAG) OBJ_HIGH = OBJ_NOOPT = DEBUG = -FR -O0 INLINE = $(OFLAG) #----------------------------------------------------------------------- # the following lines specify the position of BLAS and LAPACK # on P4, VASP works fastest with the libgoto library # so that's what I recommend #----------------------------------------------------------------------- # Atlas based libraries #ATLASHOME= $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_P4SSE2/ #BLAS= -L$(ATLASHOME) -lf77blas -latlas # use specific libraries (default library path might point to other libraries) #BLAS= $(ATLASHOME)/libf77blas.a $(ATLASHOME)/libatlas.a # 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/9.1.023/lib/em64t -lmkl_em64t -lguide -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 " \ # --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=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 = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \ -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \ -DMPI_BLOCK=500 \ -DRPROMU_DGEMV -DRACCMU_DGEMV #----------------------------------------------------------------------- # location of SCALAPACK # if you do not use SCALAPACK simply uncomment the line SCA #----------------------------------------------------------------------- BLACS=$(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) # 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 #----------------------------------------------------------------------- # 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 -O1 -tpp7 -xW -prefetch- -unroll0 -vec_report3 -c $*$(SUFFIX) fft3dfurth.o : fft3dfurth.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) dynbr.o : dynbr.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) wave.o : wave.F $(CPP) $(FC) -FR -lowercase -O0 -c $*$(SUFFIX) LDApU.o : LDApU.F $(CPP) $(FC) -FR -lowercase -O2 -c $*$(SUFFIX) |
4楼2010-11-29 20:34:50
5楼2010-11-29 22:47:36
8楼2010-12-18 18:00:12
★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
sunyang1988(金币+3):辛苦了 2010-12-25 22:49:27
小木虫(金币+0.5):给个红包，谢谢回帖交流
sunyang1988(金币+3):辛苦了 2010-12-25 22:49:27
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全部的makefile .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 -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/Compiler/11.0/074/mkl/include/fftw \ -I/opt/intel/Compiler/11.0/074/include \ -I/opt/intel/Compiler/11.0/074/mkl/include \ -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 #----------------------------------------------------------------------- # mkl.10.0 # set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines BLAS= -L/opt/intel/Compiler/11.0/074/mkl/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 # 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) \ $(BLAS) # options for linking, nothing is required (usually) LINK = #----------------------------------------------------------------------- # fft libraries: # VASP.5.2 can use fftw.3.1.X (http://www.fftw.org) # since this version is faster on P4 machines, we recommend to use it #----------------------------------------------------------------------- #FFT3D = fft3dfurth.o fft3dlib.o # alternatively: fftw.3.1.X is slighly faster and should be used if available #FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a #======================================================================= # MPI section, uncomment the following lines until # general rules and compile lines # presently we recommend OPENMPI, since it seems to offer better # performance than lam or mpich # # !!! Please do not send me any queries on how to install MPI, I will # certainly not answer them !!!! #======================================================================= #----------------------------------------------------------------------- # fortran linker for mpi #----------------------------------------------------------------------- FC=mpif90 FCL=$(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 \ -L/opt/intel/Compiler/11.0/074/mkl/lib/em64t \ -lfftw3xf_gnu -lmkl_emt64t -lguide -lpthread -lm \ -L/opt/intel/Compiler/11.0/074/lib/intel64 -lsvml -limf \ $(LAPACK) $(BLAS) $(SCA) # FFT: fftmpi.o with fft3dlib of Juergen Furthmueller FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o \ /opt/intel/Compiler/11.0/074/mkl/lib/em64t/libfftw3xf_gnu.a # 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/Compiler/11.0/074/mkl/lib/em64t/libfftw3xf_gnu.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) $(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) 更加详细的步骤见http://muchong.com/bbs/viewthread.php?tid=1399868&fpage=1 |
9楼2010-12-25 21:36:15
10楼2012-05-10 15:43:36
11楼2012-05-11 02:20:13
