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雁儿霏霏木虫 (正式写手)
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[求助]
vasp编译，编译结尾出现错误， 请各位大师指教！谢谢！
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vasp编译，严格按照http://muchong.com/bbs/viewthread.php?tid=10728477的方法，今编译结尾出现错误如下： 请各位大师指教！谢谢！（另外工作站中同时存在ifort 2011版和2013版，不知道是否跟着有关系） rm -f vasp mpif90 -mkl -o vasp 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 spinsym.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 constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o hyperfine.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o pot.o dos.o elf.o tet.o tetweight.o hamil_rot.o chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.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_multipole.o fock.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o hamil_high.o nmr.o pead.o subrot.o subrot_scf.o paircorrection.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o varpro.o minimax.o mlwf.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o acfdt.o chi.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.o lcao_bare.o wnpr.o dmft.o auger.o dmatrix.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/fftw/lib/libfftw3_mpi.a main.o -Llib -ldmy /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_scalapack_lp64.a /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_scalapack_ilp64.a -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_blacs_openmpi_lp64 -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread mpi.o: In function `mpimy_mp_m_divide_shmem_': mpi.f90:(.text+0x677): undefined reference to `getshmem_' mpi.f90:(.text+0x69e): undefined reference to `attachshmem_' mpi.f90:(.text+0x809): undefined reference to `detachshmem_' mpi.f90:(.text+0x81e): undefined reference to `destroyshmem_' wave.o: In function `wave_mp_newwav_shmem_': wave.f90:(.text+0x6fd7): undefined reference to `attachshmem_' wave.f90:(.text+0x710d): undefined reference to `attachshmem_' wave.f90:(.text+0x725e): undefined reference to `getshmem_' wave.f90:(.text+0x728c): undefined reference to `getshmem_' wave.o: In function `wave_mp_delwav_shmem_': wave.f90:(.text+0x7847): undefined reference to `detachshmem_' wave.f90:(.text+0x78ad): undefined reference to `destroyshmem_' pead.o: In function `pead_mp_dpsi_dk_berry_': pead.f90:(.text+0xff56): undefined reference to `zgeco_' pead.f90:(.text+0xffc5): undefined reference to `zgedi_' pead.o: In function `pead_mp_imlndet_': pead.f90:(.text+0x17ee5): undefined reference to `zgeco_' pead.f90:(.text+0x17f47): undefined reference to `zgedi_' pead.o: In function `pead_mp_dets_': pead.f90:(.text+0x1846b): undefined reference to `zgeco_' pead.f90:(.text+0x184c5): undefined reference to `zgedi_' elpol.o: In function `elpol_mp_berry_': elpol.f90:(.text+0x7443): undefined reference to `zgeco_' elpol.f90:(.text+0x748f): undefined reference to `zgedi_' chi_base.o: In function `chi_base_mp_add_xi_': chi_base.f90:(.text+0x3272): undefined reference to `locksem_' chi_base.f90:(.text+0x37e2): undefined reference to `unlocksem_' chi_base.o: In function `chi_base_mp_allocate_responsefun_shmem_': chi_base.f90:(.text+0x14ee0): undefined reference to `getsem_' chi_base.f90:(.text+0x14f46): undefined reference to `getshmem_error_' chi_base.f90:(.text+0x15053): undefined reference to `attachshmem_' chi_base.f90:(.text+0x1513a): undefined reference to `destroyshmem_' chi_base.o: In function `chi_base_mp_deallocate_responsefun_': chi_base.f90:(.text+0x1605e): undefined reference to `detachshmem_' chi_base.f90:(.text+0x1608c): undefined reference to `destroysem_' chi_base.o: In function `chi_base_mp_clean_responsefunction_cache_': chi_base.f90:(.text+0x16c52): undefined reference to `locksem_' chi_base.f90:(.text+0x170ba): undefined reference to `unlocksem_' chi_base.o: In function `chi_base_mp_do_pot_hilbert_table_': chi_base.f90:(.text+0x28283): undefined reference to `locksem_' chi_base.f90:(.text+0x283df): undefined reference to `unlocksem_' chi_base.o: In function `chi_base_mp_merge_frequ_': chi_base.f90:(.text+0x286a6): undefined reference to `locksem_' chi_base.f90:(.text+0x2877b): undefined reference to `unlocksem_' auger.o: In function `auger_mp_allocate_wavefun_shmem_': auger.f90:(.text+0xd79): undefined reference to `getshmem_' auger.f90:(.text+0xe4d): undefined reference to `attachshmem_' auger.f90:(.text+0xf88): undefined reference to `getshmem_' auger.f90:(.text+0x1026): undefined reference to `attachshmem_' auger.o: In function `auger_mp_deallocate_wavefun_shmem_': auger.f90:(.text+0x122e): undefined reference to `detachshmem_' auger.f90:(.text+0x1251): undefined reference to `destroyshmem_' auger.f90:(.text+0x1275): undefined reference to `detachshmem_' auger.f90:(.text+0x1298): undefined reference to `destroyshmem_' make[2]: *** [vasp] 错误 1 make[2]: Leaving directory `/root/桌面/vaspcode/vasp.5.4.1/build/std' cp: 无法获取"vasp" 的文件状态(stat): 没有那个文件或目录 make[1]: *** [all] 错误 1 make[1]: Leaving directory `/root/桌面/vaspcode/vasp.5.4.1/build/std' make: *** [std] 错误 2 附makefile.include # Precompiler options #CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \ -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc \ -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \ -DnoAugXCmeta -Duse_bse_te \ -Duse_shmem -Dtbdyn CPP_OPTIONS= -DMPI -DHOST=\"LinuxIFC\" -DIFC \ -DCACHE_SIZE=8000 -DPGF90 -Davoidalloc \ -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \ -DnoAugXCmeta -Duse_bse_te \ -Duse_shmem -Dtbdyn -DRPROMU_DGEMV -DRACCMU_DGEMV CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS) FC = mpif90 FCL = mpif90 -mkl FREE = -free -names lowercase #FFLAGS = -assume byterecl FFLAGS = -assume byterecl -FR -heap-arrays #OFLAG = -O2 OFLAG = -O1 -ip OFLAG_IN = $(OFLAG) #DEBUG = -O0 DEBUG = -O0 -FR MKLROOT =/opt/intel/composer_xe_2011_sp1.6.233/mkl MKL_PATH = $(MKLROOT)/lib/intel64 BLAS =-L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread LAPACK =-L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread #BLACS = -lmkl_blacs_openmpi_lp64 BLACS =-L$(MKL_PATH) -lmkl_blacs_openmpi_lp64 SCALAPACK = $(MKL_PATH)/libmkl_scalapack_lp64.a $(MKL_PATH)/libmkl_scalapack_ilp64.a $(BLACS) #OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \ $(MKLROOT)/interfaces/fftw3xf/libfftw3xf_gnu.a OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/fftw/lib/libfftw3_mpi.a INCS =-I/opt/fftw/include LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o OBJECTS_O2 += fft3dlib.o # For what used to be vasp.5.lib CPP_LIB = $(CPP) FC_LIB = $(FC) CC_LIB = icc CFLAGS_LIB = -O FFLAGS_LIB = -O1 FREE_LIB = $(FREE) OBJECTS_LIB= linpack_double.o getshmem.o # Normally no need to change this SRCDIR = ../../src BINDIR = ../../bin |
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6楼2021-04-03 14:14:04
未岸亡灵
铁杆木虫 (著名写手)
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雁儿霏霏2楼2017-04-10 12:01:19
雁儿霏霏
木虫 (正式写手)
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3楼2017-04-10 21:40:40
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4楼2018-10-07 22:09:30
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