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ifort(10.1.012) + MKL(10.0.2.018) + OpenMPI(1.4.4)编译并行vasp-5.2.2
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ifort,MKL以及OpenMPI的安装不多赘述,可以参考 http://muchong.com/bbs/viewthread.php?tid=1930406 http://muchong.com/bbs/viewthread.php?tid=4433857 0.编译MKL中的fftw 3.x Fortran wrapper library cd /opt/intel/mkl/10.1.0.015/interfaces/fftw3xf make libem64t compiler=intel 如果没有安装icc的话,需要使用gcc,则 make libem64t compiler=gnu 1.解压vasp软件包 tar zxvf vasp.5.2.tar.gz tar zxvf vasp.5.lib.tar.gz 2. 编译 VASP带的lib得到libdmy.a cd vasp.5.lib cp makefile.linux_ifc_P4 makefile vi makefile 修改 FC=ifort make 3.编译vasp cd vasp.5.2 cp makefile.linux_ifc_P4 makefile 修改整个文件如附件 主要要修改的地方如下：(一定注意将重复的部分去掉,因为这个makefile的模版比较杂乱,可以直接用附件的文件根据自己情况修改) FC=mpif90 FCL=$(FC) CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX) CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \ -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \ -DMPI_BLOCK=8000 \ -DRPROMU_DGEMV -DRACCMU_DGEMV -DscaLAPACK FFLAGS = -I/opt/intel/mkl/10.0.2.018/include/fftw -FR -lower_case OFLAG=-O3 OFLAG_HIGH = $(OFLAG) OBJ_HIGH = OBJ_NOOPT = DEBUG = -FR -O0 INLINE = $(OFLAG) BLAS= -L/opt/intel/mkl/10.0.2.018/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread LAPACK= -L/opt/intel/mkl/10.0.2.018/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread SCA= /opt/intel/mkl/10.0.2.018/lib/em64t/libmkl_scalapack_lp64.a /opt/intel/mkl/10.0.2.018/lib/em64t/libmkl_blacs_openmpi_lp64.a LIB = -L../vasp.5.lib -ldmy \ ../vasp.5.lib/linpack_double.o $(LAPACK) \ $(SCA) $(BLAS) FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/intel/mkl/10.0.2.018/lib/em64t/libfftw3xf_intel.a 编译完毕. make ~/bin cp vasp ~/bin 测试：（测试文件见附件） mpirun -np 8 ~/bin/vasp >vasp.out &[ Last edited by zhangguangping on 2012-6-6 at 21:33 ] 需要注意的是在编译intel的fftw3xf的时候，虽然有两种方法: make libem64t compiler=intel 和 make libem64t compiler=gnu， 如果你没有icc，也不要使用gnu的这个命令，因为编译到最后会报如下错误： fftw3d.o: In function `fftmakeplan_': 。。。等等 这个时候需要的是修改makefile为： ifeq ($(compiler),gnu) override CC=gcc -D_GNU else override compiler=intel override CC=gcc endif 或者把gnu下面的gcc的参数去掉： ifeq ($(compiler),gnu) override CC=gcc else override compiler=intel override CC=icc endif 这样的话，make libem64t compiler=gnu编译也是可以的。 也就是说即使指明用intel,也要用gcc编译。这样生成的文件大小和用gnu大小都是不一样的。 [ Last edited by zhangguangping on 2014-1-11 at 12:11 ] vasp 5.3.2编译时不能直接用vasp 5.2的makefile.附件中上传了5.3.2的makefile.其中， FC=mpif90 -I/home/software/intel/composer_xe_2013.5.192/mkl/include/fftw中的-I/home/software/intel/composer_xe_2013.5.192/mkl/include/fftw是为了编译fftmpiw.F时用的。因为编译fftmpiw.F的规则是 fftmpiw.o : fftmpiw.F $(CPP) $(FC) -FR -lowercase -O1 $(INCS) -c $*$(SUFFIX) 或者将/home/software/intel/composer_xe_2013.5.192/mkl/include/fftw目录下的fftw3.f文件拷贝到当下编译目录中也可以。[ Last edited by zhangguangping on 2014-12-11 at 07:19 ] |
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张广平，你好，根据你的帖子我安装了ifort 2013（里面有mkl），openmpi-1.6.3，编译了vasp5.2.lib, 最后编译vasp5.2时遇到了问题，求助大侠。 我的配置 ubuntu 10.04，32位系统，cpu intel P4 双核。 makefile内容： .SUFFIXES: .inc .f .f90 .F SUFFIX=.f90 FC=mpif90 FCL=$(FC) CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX) CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \ -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \ -DMPI_BLOCK=8000 \ -DRPROMU_DGEMV -DRACCMU_DGEMV -DscaLAPACK # FFLAGS = -I/opt/intel/mkl/10.0.2.018/include/fftw -FR -lower_case FFLAGS = -I/opt/intel/mkl/include/fftw -FR -lower_case OFLAG=-O3 OFLAG_HIGH = $(OFLAG) OBJ_HIGH = OBJ_NOOPT = DEBUG = -FR -O0 INLINE = $(OFLAG) # BLAS= -L/opt/intel/mkl/10.0.2.018/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread BLAS= -L/opt/intel/mkl/lib/ia32 -lmkl_intel -lmkl_sequential -lmkl_core -lpthread # LAPACK= -L/opt/intel/mkl/10.0.2.018/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread LAPACK= -L/opt/intel/mkl/lib/ia32 -lmkl_intel -lmkl_sequential -lmkl_core -lpthread # SCA= /opt/intel/mkl/10.0.2.018/lib/em64t/libmkl_scalapack_lp64.a /opt/intel/mkl/10.0.2.018/lib/em64t/ libmkl_blacs_openmpi_lp64.a SCA= /opt/intel/mkl/lib/ia32/libmkl_scalapack_core.a /opt/intel/mkl/lib/ia32/libmkl_blacs_openmpi.a LIB = -L../vasp.5.lib -ldmy \ ../vasp.5.lib/linpack_double.o $(LAPACK) \ $(SCA) $(BLAS) #FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/intel/mkl/10.0.2.018/lib/em64t/libfftw3xf_intel.a FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/intel/composer_xe_2013.1.117/mkl/interfaces/fftw3xf/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) 错误如下： rm -f vasp mpif90 -o vasp main.o 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 symmetry.o symlib.o lattlib.o random.o 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 fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/intel/composer_xe_2013.1.117/mkl/interfaces/fftw3xf/libfftw3xf_gnu.a -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o -L/opt/intel/mkl/lib/ia32 -lmkl_intel -lmkl_sequential -lmkl_core -lpthread /opt/intel/mkl/lib/ia32/libmkl_scalapack_core.a /opt/intel/mkl/lib/ia32/libmkl_blacs_openmpi.a -L/opt/intel/mkl/lib/ia32 -lmkl_intel -lmkl_sequential -lmkl_core -lpthread main.o: In function `MAIN__': main.f90:(.text+0x2e69): undefined reference to `rdatab_' main.f90:(.text+0x1ab0d): undefined reference to `rdatab_' main.f90:(.text+0x1ada0): undefined reference to `rdatab_' main.f90:(.text+0x1ccdc): undefined reference to `wforce_' main.f90:(.text+0x1df46): undefined reference to `rdatab_' main.f90:(.text+0x2cb44): undefined reference to `wforce_' main.f90:(.text+0x2d625): undefined reference to `wforce_' main.f90:(.text+0x2dabb): undefined reference to `wforce_' main.f90:(.text+0x2e4ea): undefined reference to `wforce_' main.f90:(.text+0x30909): undefined reference to `wforce_' main.f90:(.text+0x311b9): undefined reference to `reopen_' main.f90:(.text+0x31aa2): undefined reference to `reopen_' main.f90:(.text+0x32259): undefined reference to `wforce_' xml.o: In function `vaspxml_mp_xml_flush_': xml.f90:(.text+0x25): undefined reference to `wforce_' main_mpi.o: In function `main_mpi_mp_init_mpi_': main_mpi.f90:(.text+0x2b5): undefined reference to `rdatab_' main_mpi.f90:(.text+0x42b): undefined reference to `rdatab_' main_mpi.f90:(.text+0x5b0): undefined reference to `rdatab_' main_mpi.f90:(.text+0x7dc): undefined reference to `rdatab_' poscar.o: In function `poscar_mp_rd_poscar_head_': poscar.f90:(.text+0x793): undefined reference to `nitems_' poscar.f90:(.text+0xc91): undefined reference to `nitems_' poscar.f90:(.text+0xf29): undefined reference to `nitems_' poscar.f90:(.text+0x136b): undefined reference to `nitems_' poscar.f90:(.text+0x168a): undefined reference to `nitems_' poscar.o:poscar.f90:(.text+0x1a50): more undefined references to `nitems_' follow poscar.o: In function `poscar_mp_outpos_trail_': poscar.f90:(.text+0x9cbc): undefined reference to `reopen_' pseudo.o: In function `pseudo_mp_rd_pseudo_': pseudo.f90:(.text+0xa1f): undefined reference to `length_' pseudo.o: In function `pseudo_mp_rdpars_': pseudo.f90:(.text+0xa89a): undefined reference to `length_' nonlr.o: In function `nonlr_mp_lreal_compat_mode_': nonlr.f90:(.text+0x163): undefined reference to `rdatab_' constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_': constrmag.f90:(.text+0x1ab): undefined reference to `rdatab_' constrmag.f90:(.text+0x4ba): undefined reference to `rdatab_' constrmag.f90:(.text+0x846): undefined reference to `rdatab_' constrmag.f90:(.text+0xf12): undefined reference to `rdatab_' cl_shift.o:cl_shift.f90:(.text+0x159d0): more undefined references to `rdatab_' follow core_rel.o: In function `core_rel_mp_init_core_rel_': core_rel.f90:(.text+0x51b0b): undefined reference to `strip_' core_rel.f90:(.text+0x51d10): undefined reference to `rdatab_' core_rel.f90:(.text+0x51ea3): undefined reference to `rdatab_' core_rel.f90:(.text+0x52022): undefined reference to `rdatab_' core_rel.f90:(.text+0x521b8): undefined reference to `rdatab_' core_rel.f90:(.text+0x52351): undefined reference to `rdatab_' core_rel.o:core_rel.f90:(.text+0x524e1): more undefined references to `rdatab_' follow reader.o: In function `reader_': reader.f90:(.text+0x250): undefined reference to `strip_' reader.f90:(.text+0x36c): undefined reference to `rdatab_' reader.f90:(.text+0x4ed): undefined reference to `rdatab_' reader.f90:(.text+0x6be): undefined reference to `rdatab_' reader.f90:(.text+0x753): undefined reference to `strip_' reader.f90:(.text+0x76a): undefined reference to `lower_' reader.f90:(.text+0x893): undefined reference to `rdatab_' reader.f90:(.text+0xa43): undefined reference to `rdatab_' reader.f90:(.text+0xb3b): undefined reference to `strip_' reader.f90:(.text+0xb52): undefined reference to `lower_' reader.f90:(.text+0xcbd): undefined reference to `rdatab_' reader.f90:(.text+0xe3e): undefined reference to `rdatab_' reader.f90:(.text+0xfc2): undefined reference to `rdatab_' reader.f90:(.text+0x114a): undefined reference to `rdatab_' reader.f90:(.text+0x12e4): undefined reference to `rdatab_' reader.o:reader.f90:(.text+0x140a): more undefined references to `rdatab_' follow reader.o: In function `reader_': reader.f90:(.text+0xa64e): undefined reference to `strip_' reader.f90:(.text+0xa850): undefined reference to `rdatab_' writer.o: In function `writer_mp_writer_reader_': writer.f90:(.text+0x147): undefined reference to `rdatab_' writer.f90:(.text+0x29b): undefined reference to `rdatab_' tutor.o: In function `vtutor_': tutor.f90:(.text+0x8f): undefined reference to `strip_' fileio.o: In function `fileio_mp_readni_': fileio.f90:(.text+0x8c6c): undefined reference to `nitems_' fileio.f90:(.text+0x8cc8): undefined reference to `subwrd_' fileio.f90:(.text+0x8ce7): undefined reference to `chkint_' fileio.f90:(.text+0x8d63): undefined reference to `strip_' fileio.o: In function `fileio_mp_readch_': fileio.f90:(.text+0x9322): undefined reference to `nitems_' fileio.f90:(.text+0x939d): undefined reference to `subwrd_' fileio.f90:(.text+0x93bf): undefined reference to `chkint_' fileio.f90:(.text+0x9479): undefined reference to `strip_' fileio.o: In function `fileio_mp_readpot_': fileio.f90:(.text+0xb674): undefined reference to `nitems_' fileio.f90:(.text+0xb6e6): undefined reference to `subwrd_' fileio.f90:(.text+0xb708): undefined reference to `chkint_' fileio.f90:(.text+0xb7c2): undefined reference to `strip_' fock.o: In function `fock_mp_xc_fock_reader_': fock.f90:(.text+0x1bd): undefined reference to `rdatab_' fock.f90:(.text+0x34c): undefined reference to `rdatab_' fock.f90:(.text+0x4be): undefined reference to `rdatab_' fock.f90:(.text+0x638): undefined reference to `rdatab_' fock.f90:(.text+0x796): undefined reference to `rdatab_' fock.o:fock.f90:(.text+0x8f4): more undefined references to `rdatab_' follow fock.o: In function `fock_mp_xc_fock_reader_': fock.f90:(.text+0xfd4): undefined reference to `strip_' fock.f90:(.text+0xfe3): undefined reference to `upper_' fock.f90:(.text+0x10e0): undefined reference to `rdatab_' fock.f90:(.text+0x1238): undefined reference to `rdatab_' fock.f90:(.text+0x1397): undefined reference to `rdatab_' fock.f90:(.text+0x14f2): undefined reference to `rdatab_' fock.f90:(.text+0x16b1): undefined reference to `rdatab_' fock.o:fock.f90:(.text+0x18e9): more undefined references to `rdatab_' follow fock.o: In function `fock_mp_setup_fock_': fock.f90:(.text+0x46fa): undefined reference to `wforce_' dimer_heyden.o: In function `dimer_heyden_mp_dimer_': dimer_heyden.f90:(.text+0x1b50e): undefined reference to `rdatab_' dimer_heyden.f90:(.text+0x1b677): undefined reference to `rdatab_' dimer_heyden.f90:(.text+0x1b7e0): undefined reference to `rdatab_' dimer_heyden.f90:(.text+0x1b962): undefined reference to `rdatab_' dimer_heyden.f90:(.text+0x1bae4): undefined reference to `rdatab_' dimer_heyden.o:dimer_heyden.f90:(.text+0x1bc66): more undefined references to `rdatab_' follow subrot_scf.o: In function `subrotscf_mp_subrot_scf_': subrot_scf.f90:(.text+0x6ced): undefined reference to `wforce_' subrot_scf.o: In function `subrotscf_mp_setup_subrot_scf_': subrot_scf.f90:(.text+0xe009): undefined reference to `rdatab_' gw_model.o: In function `gw_model_mp_gwdynsm1_ij_': gw_model.f90:(.text+0x15b3): undefined reference to `rdatab_' electron.o: In function `elmin_': electron.f90:(.text+0x3349): undefined reference to `wforce_' electron.f90:(.text+0x4403): undefined reference to `rdatab_' electron.f90:(.text+0x605a): undefined reference to `wforce_' electron_all.o: In function `elmin_all_': electron_all.f90:(.text+0x6c72): undefined reference to `wforce_' electron_all.f90:(.text+0x7f1b): undefined reference to `rdatab_' electron_all.f90:(.text+0x855e): undefined reference to `wforce_' pardens.o: In function `pardens_mp_parchg_': pardens.f90:(.text+0x58a): undefined reference to `wforce_' pardens.f90:(.text+0xd87): undefined reference to `wforce_' pardens.f90:(.text+0x123c): undefined reference to `clean_' pardens.f90:(.text+0x1249): undefined reference to `nxtfru_' pardens.f90:(.text+0x134e): undefined reference to `clean_' pardens.f90:(.text+0x1367): undefined reference to `nxtfru_' pardens.f90:(.text+0x21b8): undefined reference to `wforce_' pardens.f90:(.text+0x2f39): undefined reference to `wforce_' pardens.f90:(.text+0x2ff9): undefined reference to `wforce_' pardens.f90:(.text+0x57cf): undefined reference to `nxtfru_' pardens.f90:(.text+0x585f): undefined reference to `wforce_' pardens.o: In function `pardensparchg_mp_read_pard_': pardens.f90:(.text+0x6876): undefined reference to `wforce_' pardens.f90:(.text+0x6a42): undefined reference to `nxtfru_' pardens.f90:(.text+0x6cf7): undefined reference to `rdatab_' pardens.f90:(.text+0x6de2): undefined reference to `rdatab_' pardens.f90:(.text+0x7188): undefined reference to `wforce_' pardens.f90:(.text+0x7272): undefined reference to `rdatab_' pardens.f90:(.text+0x7988): undefined reference to `rdatab_' pardens.f90:(.text+0x7e00): undefined reference to `wforce_' pardens.f90:(.text+0x7e96): undefined reference to `wforce_' pardens.f90:(.text+0x7f1e): undefined reference to `wforce_' pardens.f90:(.text+0x7ff7): undefined reference to `rdatab_' pardens.f90:(.text+0x849c): undefined reference to `wforce_' pardens.f90:(.text+0x8571): undefined reference to `rdatab_' pardens.f90:(.text+0x85f7): undefined reference to `wforce_' pardens.f90:(.text+0x86cc): undefined reference to `rdatab_' pardens.f90:(.text+0x8752): undefined reference to `wforce_' pardens.f90:(.text+0x88cb): undefined reference to `rdatab_' pardens.f90:(.text+0x8ecd): undefined reference to `wforce_' pardens.f90:(.text+0x8fc1): undefined reference to `rdatab_' pardens.f90:(.text+0x96ce): undefined reference to `wforce_' pardens.o: In function `pardensparchg_mp_write_eigv_': pardens.f90:(.text+0xae30): undefined reference to `wforce_' paircorrection.o: In function `pair_correction_': paircorrection.f90:(.text+0x15c): undefined reference to `rdatab_' optics.o: In function `calc_nabij_': optics.f90:(.text+0xef): undefined reference to `rdatab_' optics.f90:(.text+0x2b4): undefined reference to `rdatab_' optics.f90:(.text+0x4b6): undefined reference to `rdatab_' optics.f90:(.text+0x67c): undefined reference to `rdatab_' elpol.o:elpol.f90:(.text+0x1e92): more undefined references to `rdatab_' follow elinear_response.o: In function `mlrf_main_mp_lrf_main_': elinear_response.f90:(.text+0x5c4e): undefined reference to `wforce_' elinear_response.f90:(.text+0xcf68): undefined reference to `wforce_' elinear_response.o: In function `mlrf_main_mp_lrf_rphi_': elinear_response.f90:(.text+0x19c6e): undefined reference to `wforce_' elinear_response.f90:(.text+0x1c53c): undefined reference to `wforce_' elinear_response.o: In function `mlrf_main_mp_lr_reader_': elinear_response.f90:(.text+0x218d3): undefined reference to `rdatab_' elinear_response.f90:(.text+0x21a3d): undefined reference to `rdatab_' elinear_response.f90:(.text+0x21b9c): undefined reference to `rdatab_' elinear_response.f90:(.text+0x21cfb): undefined reference to `rdatab_' elinear_response.f90:(.text+0x21e5a): undefined reference to `rdatab_' elinear_response.o:elinear_response.f90:(.text+0x21fc0): more undefined references to `rdatab_' follow ilinear_response.o: In function `lri_main_mp_lr_main_': ilinear_response.f90:(.text+0x6f4b): undefined reference to `wforce_' ilinear_response.f90:(.text+0x1e322): undefined reference to `wforce_' linear_optics.o: In function `mlr_optic_mp_lr_optic_': linear_optics.f90:(.text+0x987): undefined reference to `wforce_' linear_response.o: In function `mlr_main_mp_lr_skeleton_': linear_response.f90:(.text+0x33db): undefined reference to `wforce_' linear_response.f90:(.text+0x3be8): undefined reference to `wforce_' linear_response.o:linear_response.f90:(.text+0x49dc): more undefined references to `wforce_' follow wannier.o: In function `wannier_mp_wannier_reader_': wannier.f90:(.text+0x144): undefined reference to `rdatab_' electron_OEP.o: In function `elmin_oep_': electron_OEP.f90:(.text+0x40bf): undefined reference to `wforce_' electron_OEP.f90:(.text+0x4d1b): undefined reference to `rdatab_' electron_OEP.f90:(.text+0x8555): undefined reference to `wforce_' electron_lhf.o: In function `elmin_lhf_': electron_lhf.f90:(.text+0x3093): undefined reference to `wforce_' electron_lhf.f90:(.text+0x3cda): undefined reference to `rdatab_' electron_lhf.f90:(.text+0x64e0): undefined reference to `wforce_' wave_cacher.o: In function `wave_cacher_mp_eddiag_gw_': wave_cacher.f90:(.text+0x4d44): undefined reference to `rdatab_' chi.o: In function `xi_mp_response_reader_': chi.f90:(.text+0x146): undefined reference to `rdatab_' chi.f90:(.text+0x1d4): undefined reference to `strip_' chi.f90:(.text+0x1e3): undefined reference to `lower_' chi.f90:(.text+0x1f2): undefined reference to `length_' chi.f90:(.text+0x5b5): undefined reference to `rdatab_' chi.f90:(.text+0x724): undefined reference to `rdatab_' chi.f90:(.text+0x886): undefined reference to `rdatab_' chi.f90:(.text+0x9e8): undefined reference to `rdatab_' chi.f90:(.text+0xb4a): undefined reference to `rdatab_' chi.o:chi.f90:(.text+0xcc1): more undefined references to `rdatab_' follow chi.o: In function `xi_mp_calculate_xi_': chi.f90:(.text+0xbaae): undefined reference to `wforce_' chi.f90:(.text+0x100a5): undefined reference to `wforce_' chi.o: In function `xi_mp_set_gw_from_algo_': chi.f90:(.text+0x31f51): undefined reference to `strip_' chi.f90:(.text+0x31f5b): undefined reference to `lower_' chi.f90:(.text+0x31f65): undefined reference to `length_' make: *** [vasp] 错误 1 |
35楼2013-01-26 16:55:37
37楼2013-04-05 09:24:19
39楼2013-04-07 03:59:43
45楼2013-05-05 13:12:53
50楼2013-10-04 15:27:39
简单回复
uuv20107楼
2012-06-06 21:38
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五星好评 
2012-06-07 08:55
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五星好评
2012-06-07 13:51
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五星好评 顶一下，感谢分享！
lwk20513楼
2012-06-09 18:36
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五星好评 顶一下，感谢分享！
redsnowolf18楼
2012-09-13 20:57
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五星好评 顶一下，感谢分享！
weiyongkai19楼
2012-09-13 22:41
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五星好评 
gll32974832721楼
2012-10-12 14:48
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五星好评 顶一下，感谢分享！
sg1840892622楼
2012-10-14 18:18
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五星好评
liangkuai24楼
2012-10-17 07:26
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谢谢分享~~
xiayu200225楼
2012-10-30 10:29
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三星好评 顶一下，感谢分享！
xfys829226楼
2012-11-13 14:13
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五星好评 顶一下，感谢分享！
无所谓10927楼
2012-11-23 23:52
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五星好评 顶一下，感谢分享！
yunfan95129楼
2012-12-13 15:26
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五星好评 顶一下，感谢分享！
yunfan95130楼
2012-12-13 15:27
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yunfan95131楼
2012-12-13 15:33
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furukawabona32楼
2013-01-18 23:14
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五星好评 顶一下，感谢分享！
lxmn34楼
2013-01-22 10:15
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五星好评 顶一下，感谢分享！
37113199036楼
2013-04-04 15:08
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五星好评 顶一下，感谢分享！
2535104838楼
2013-04-05 16:59
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五星好评 顶一下，感谢分享！
wenj67440楼
2013-04-09 12:48
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五星好评 顶一下，感谢分享！
脚印消失41楼
2013-04-16 19:25
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五星好评 顶一下，感谢分享！
huichli42楼
2013-04-17 15:55
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五星好评 顶一下，感谢分享！
tang91143楼
2013-04-19 11:04
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五星好评 顶一下，感谢分享！
tswangan44楼
2013-04-19 23:02
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五星好评 顶一下，感谢分享！
拍拍熊出隐刀46楼
2013-05-11 14:49
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五星好评 顶一下，感谢分享！
truemantwo47楼
2013-06-18 21:49
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三星好评 顶一下，感谢分享！
cc1987022048楼
2013-06-23 10:41
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五星好评 顶一下，感谢分享！
漫天飘雪49楼
2013-08-12 10:14
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五星好评 顶一下，感谢分享！
