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贝芷苡铜虫 (小有名气)
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[求助]
vasp安装问题
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make: *** [fftmpiw.o] Error 1 [vasp@localhost vasp.5.2]$ |
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guohuazhong
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2楼2012-11-28 00:05:30
贝芷苡
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3楼2012-11-28 09:21:04
guohuazhong
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4楼2012-11-28 09:29:17
贝芷苡
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我更该了路径，但是现在出现这样的错误 ifort: command line remark #10010: option '-lowercase' is deprecated and will be removed in a future release. See '-help deprecated' fftmpiw.f90(53): error #5102: Cannot open include file 'fftw3.f' include 'fftw3.f' --------------^ fftmpiw.f90(95): error #5102: Cannot open include file 'fftw3.f' include 'fftw3.f' --------------^ fftmpiw.f90(116): error #5102: Cannot open include file 'fftw3.f' include 'fftw3.f' --------------^ fftmpiw.f90(231): error #5102: Cannot open include file 'fftw3.f' include 'fftw3.f' --------------^ fftmpiw.f90(462): error #6460: This is not a field name that is defined in the encompassing structure. [NODE_ME] IF (GRID%COMM%NODE_ME==1) THEN -----------------------------^ compilation aborted for fftmpiw.f90 (code 1) make: *** [fftmpiw.o] Error 1 [vasp@localhost vasp.5.2]$ ./configure -help deprecated bash: ./configure: No such file or directory [vasp@localhost vasp.5.2]$ -help deprecated bash: -help: command not found [vasp@localhost vasp.5.2]$ 我不会编程，能不能顺便教我，怎么使用帮助命令 |
5楼2012-11-28 09:33:44
贝芷苡
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6楼2012-11-28 09:36:49
guohuazhong
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7楼2012-11-28 09:56:41
贝芷苡
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.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) # 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 BLAS=-L/opt/intel/l_ccompxe_intel64_2013.1.117/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -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=-L/opt/intel/l_ccompxe_intel64_2013.1.117/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread #----------------------------------------------------------------------- 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 /home/vasp/fftw/lib/libfftw3.a |
8楼2012-11-28 10:13:06
dk1013
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我也是遇到了同样的问题。
9楼2012-11-28 12:50:10
贝芷苡
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10楼2012-11-28 13:56:35
5