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[求助]
vasp 編譯主程序時(shí)候出錯(cuò)，求好心人看一下 已有4人參與
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國(guó)慶從頭開(kāi)始裝了四天，現(xiàn)在卡在了最后一步編譯上，實(shí)在看不下去了，求好心人幫看一下 ifort，icc，openmpi經(jīng)過(guò)測(cè)試都沒(méi)有問(wèn)題，VASP的函數(shù)庫(kù)也編譯通過(guò)，系統(tǒng)是centos6.5 報(bào)的第一個(gè)錯(cuò)是ifort: command line remark #10010: option '-lowercase' is deprecated and will be removed in a future release. See '-help deprecated'，不過(guò)看網(wǎng)上人說(shuō)沒(méi)什么大問(wèn)題，是新版本編譯器不識(shí)別這個(gè)參數(shù)了 第二個(gè)錯(cuò)是main.f90(3101): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'. 7281 FORMAT(I4,' F= ',E14.8,' E0= ',E14.8,1X,' d E =',E12.6)，實(shí)在不明白這是什么，貌似是語(yǔ)法錯(cuò)誤？還是不識(shí)別？網(wǎng)上也搜不到解決辦法 最后退出編譯時(shí)候的信息： rm -f vasp /usr/local/bin/mpif90 -o vasp main.o base.o mpi.o smart_allocate.o xml.o constant.o jacobi.o main_mpi.o scala…………（后面還有一大串，就省略了） ifort: error #10236: File not found: '/usr/local/lib/openmpi:/usr/local/lib:/opt/intel/impi/4.1.3.049/intel64/lib:/opt/intel/composer_xe_2011_sp1.9.293/compiler/lib/intel64:/opt/intel/composer_xe_2011_s……（以下省略） make: *** [vasp] Error 1 vasp是前不久小木蟲(chóng)上下的vasp.5.2.12 vasp.5.lib 我懷疑極有可能是makefile文件的問(wèn)題，我在網(wǎng)上找了幾份，每份都不一樣，注釋的函數(shù)庫(kù)，參數(shù)各不相同，參考了很多份之后寫(xiě)下了這個(gè)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 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=/opt/intel/composer_xe_2011_sp1.9.293/bin/intel64/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 BaLAS 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= /usr/GotoBLAS/GotoBLAS2/libgoto2_nehalemp-r1.13.so # LAPACK, simplest use vasp.5.lib/lapack_double LAPACK= /usr/VASP/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) \ $(BLAS) # options for linking, nothing is required (usually) #LINK = #----------------------------------------------------------------------- # fft libraries: # VASP.5.2 can use fftw.3.1.X (http://www.fftw.org) # since this version is faster on P4 machines, we recommend to use it #----------------------------------------------------------------------- #FFT3D = fft3dfurth.o fft3dlib.o # alternatively: fftw.3.1.X is slighly faster and should be used if available #FFT3D = fftw3d.o fft3dlib.o /opt/intel/composer_xe_2011_sp1.10.319/mkl/interfaces/fftw3xf/libfftw3xf_intel.a #======================================================================= # MPI section, uncomment the following lines until # general rules and compile lines # presently we recommend OPENMPI, since it seems to offer better # performance than lam or mpich # # !!! Please do not send me any queries on how to install MPI, I will # certainly not answer them !!!! #======================================================================= #----------------------------------------------------------------------- # fortran linker for mpi #----------------------------------------------------------------------- FC=/usr/local/bin/mpif90 FCL=$(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) # 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 = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \ -DCACHE_SIZE=8000 -DPGF90 -Davoidalloc -DNGZhalf \ -DMPI_BLOCK=8000 -DRPROMU_DGEMV -DRACCMU_DGEMV #----------------------------------------------------------------------- # location of SCALAPACK # if you do not use SCALAPACK simply leave that section commented out #----------------------------------------------------------------------- #BLACS=$(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) \ $(SCA) $(BLAS) $(LD_LIBRARY_PATH) \ # 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/intel/composer_xe_2011_sp1.10.319/mkl/interfaces/fftw3xf/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 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) |
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mywai520
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★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
yysskk: 金幣+15, 感謝回復(fù)，應(yīng)該是解決了 2014-05-05 14:49:09
感謝參與，應(yīng)助指數(shù) +1
yysskk: 金幣+15, 感謝回復(fù)，應(yīng)該是解決了 2014-05-05 14:49:09
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錯(cuò)誤比較難找，建議你自己去琢磨。下面有幾個(gè)編譯成功的例子以其makefile,希望對(duì)你有用： http://www.gaoyang168.com/bbs/viewthread.php?tid=7255487 http://vasp1860.blog.edu.cn/home ... g&id=635897 |
2樓2014-05-04 18:33:53
jerkwin
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★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
yysskk: 金幣+20, ★★★很有幫助, 感謝回復(fù)~ 2014-05-05 14:49:50
感謝參與，應(yīng)助指數(shù) +1
yysskk: 金幣+20, ★★★很有幫助, 感謝回復(fù)~ 2014-05-05 14:49:50
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ifort: error #10236: File not found: '/usr/local/lib/openmpi:/usr/local/lib:/opt/intel/impi/4.1.3.049/intel64/lib:/opt/intel/composer_xe_2011_sp1.9.293/compiler/lib/intel64:/opt/intel/composer_xe_2011_s……（以下省略） 錯(cuò)誤說(shuō)得很明白 需要的intel和openmpi的文件找不到, 可能是你沒(méi)有把他們加到.bashrc里面, 或者你路徑寫(xiě)錯(cuò)了 |
3樓2014-05-04 21:14:48
mywai520
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4樓2014-05-04 22:08:36
liliangfang
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5樓2014-05-05 07:46:36
chuanghua304
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★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
yysskk: 金幣+50, ★★★★★最佳答案, 感謝回復(fù)，參照你的makefile改的，應(yīng)該是成功編譯了 2014-05-05 14:47:13
感謝參與，應(yīng)助指數(shù) +1
yysskk: 金幣+50, ★★★★★最佳答案, 感謝回復(fù)，參照你的makefile改的，應(yīng)該是成功編譯了 2014-05-05 14:47:13
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6樓2014-05-05 08:40:45
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可能是我路徑有問(wèn)題吧？換了一份makefile文件，錯(cuò)誤依舊，想問(wèn)一下error后面那堆路徑是什么意思？是我沒(méi)把那堆路徑加進(jìn)去，還是在那堆路徑里面找不到？ 這是.bashrc，路徑是肯定沒(méi)問(wèn)題的，我都一個(gè)一個(gè)檢查過(guò)了，應(yīng)該是寫(xiě)少了吧，如果有空的話麻煩給看一眼吧，謝謝了~ #C++ and Fortran source /opt/intel/composer_xe_2011_sp1.10.319/bin/compilervars.sh intel64 source /opt/intel/composer_xe_2011_sp1.9.293/bin/compilervars.sh intel64 #MPI runtime source /opt/intel/impi/4.1.3.049/intel64/bin/mpivars.sh #openmpi export LD_LIBRARY_PATH=/usr/local/lib:$LD_LIBRARY_PATH export LD_LIBRARY_PATH=/usr/local/lib/openmpi:$LD_LIBRARY_PATH export PATH=/usr/local/bin:$PATH export INCLUDE=/usr/local/include:$INCLUDE export INCLUDE=/usr/include:$INCLUDE export INCLUDE=/opt/intel/composer_xe_2011_sp1.10.319/mkl/include/fftw/:$INCLUDE |
7樓2014-05-05 09:23:31
mengfc
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庫(kù)文件的目錄出了問(wèn)題。 CP_INTEL_DIR= /opt/intel/composer_xe_2011_sp1.10.319 export PATH=${CP_INTEL_DIR}/bin/intel64:$PATH export LD_LIBRARY_PATH=${CP_INTEL_DIR}/compiler/lib/intel64:${CP_INTEL_DIR}/mkl/lib/intel64:$LD_LIBRARY_PATH export LIBRARY_PATH=${CP_INTEL_DIR}/compiler/lib/intel64:${CP_INTEL_DIR}/mkl/lib/intel64:$LIBRARY_PATH export MANPATH=${CP_INTEL_DIR}/man/en_US:$MANPATH export INCLUDE=${CP_INTEL_DIR}/mkl/include:$INCLUDE export FPATH=${CP_INTEL_DIR}/mkl/include:$FPATH export CPATH=${CP_INTEL_DIR}/mkl/include:$CPATH export INTEL_LICENSE_FILE=${CP_INTEL_DIR}/licenses:$INTEL_LICENSE_FILE 用這個(gè)試一下 |
8樓2014-05-05 09:30:40
9樓2014-05-05 10:22:03
mengfc
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10樓2014-05-05 10:36:42
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