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leihongwen

木虫 (小有名气)

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金币: 3075.5
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虫号: 960122
注册: 2010-03-03
专业: 原子和分子物理

[交流] 【求助】vasp 程序安装问题已有3人参与

各位大侠，看看下边我安装VASP时的问题出在哪？
非常感谢

lei@lei-desktop:~/vasp/vasp.4.6$ make
rm -f vasp
ifort -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 setex.o radial.o pseudo.o mgrid.o mkpoints.o wave.o wave_mpi.o symmetry.o symlib.o lattlib.o random.o 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 fftw3d.o fft3dlib.o /opt/intel/mkl/10.2.5.035/interfaces/fftw3xf/libfftw3xf_gnu.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o -L/opt/intel/mkl/10.2.5.035/lib/32 -I/opt/intel/mkl/10.2.5.035/include/32/ -lmkl_intel -lmkl_sequential -lmkl_core -lpthread -L/opt/intel/mkl/10.2.5.035/lib/32 -I/opt/intel/mkl/10.2.5.035/include/32/ -lmkl_intel -lmkl_sequential -lmkl_core -lpthread
main.o: In function `MAIN__':
main.f90:(.text+0x29bf): undefined reference to `rdatab_'
main.f90:(.text+0x16e04): undefined reference to `rdatab_'
main.f90:(.text+0x17010): undefined reference to `rdatab_'
main.f90:(.text+0x18f28): undefined reference to `wforce_'
main.f90:(.text+0x195f5): undefined reference to `rdatab_'
main.f90:(.text+0x2a38d): undefined reference to `wforce_'
main.f90:(.text+0x2abe4): undefined reference to `wforce_'
main.f90:(.text+0x2afe1): undefined reference to `wforce_'
main.f90:(.text+0x2bfdf): undefined reference to `wforce_'
main.f90:(.text+0x2e961): undefined reference to `wforce_'
main.f90:(.text+0x2f4a9): undefined reference to `reopen_'
main.f90:(.text+0x30080): undefined reference to `reopen_'
main.f90:(.text+0x305b0): undefined reference to `wforce_'
poscar.o: In function `poscar_mp_rd_poscar_head_':
poscar.f90:(.text+0x4e1): undefined reference to `nitems_'
poscar.f90:(.text+0x88d): undefined reference to `nitems_'
poscar.f90:(.text+0xda3): undefined reference to `nitems_'
poscar.o: In function `poscar_mp_rd_poscar_':
poscar.f90:(.text+0x1243): undefined reference to `nitems_'
poscar.o: In function `poscar_mp_outpos_trail_':
poscar.f90:(.text+0x596a): undefined reference to `reopen_'
pseudo.o: In function `pseudo_mp_rdpars_.':
pseudo.f90:(.text+0x6d45): undefined reference to `length_'
nonlr.o: In function `nonlr_mp_lreal_compat_mode_':
nonlr.f90:(.text+0x65f): undefined reference to `rdatab_'
charge.o: In function `gga_compat_mode_':
charge.f90:(.text+0x263e): undefined reference to `rdatab_'
constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_':
constrmag.f90:(.text+0x174): undefined reference to `rdatab_'
constrmag.f90:(.text+0x482): undefined reference to `rdatab_'
constrmag.f90:(.text+0x781): undefined reference to `rdatab_'
cl_shift.o:cl_shift.f90:(.text+0xa2b4): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0x1de): undefined reference to `strip_'
reader.f90:(.text+0x2cd): undefined reference to `rdatab_'
reader.f90:(.text+0x41e): undefined reference to `rdatab_'
reader.f90:(.text+0x5a6): undefined reference to `rdatab_'
reader.f90:(.text+0x616): undefined reference to `strip_'
reader.f90:(.text+0x625): undefined reference to `lower_'
reader.f90:(.text+0x747): undefined reference to `rdatab_'
reader.f90:(.text+0x7e8): undefined reference to `strip_'
reader.f90:(.text+0x7f7): undefined reference to `upper_'
reader.f90:(.text+0x8d0): undefined reference to `rdatab_'
reader.f90:(.text+0xa1b): undefined reference to `rdatab_'
reader.f90:(.text+0xaca): undefined reference to `strip_'
reader.f90:(.text+0xbc6): undefined reference to `rdatab_'
reader.f90:(.text+0xd1a): undefined reference to `rdatab_'
reader.f90:(.text+0xe71): undefined reference to `rdatab_'
reader.f90:(.text+0xfcc): undefined reference to `rdatab_'
reader.f90:(.text+0x1137): undefined reference to `rdatab_'
reader.o:reader.f90:(.text+0x12f9): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0x8f32): undefined reference to `strip_'
reader.f90:(.text+0x8f41): undefined reference to `upper_'
reader.f90:(.text+0x9091): undefined reference to `rdatab_'
reader.f90:(.text+0x9207): undefined reference to `rdatab_'
reader.f90:(.text+0x935e): undefined reference to `rdatab_'
reader.f90:(.text+0x94fb): undefined reference to `rdatab_'
reader.f90:(.text+0x95d1): undefined reference to `rdatab_'
reader.f90:(.text+0x962b): undefined reference to `strip_'
reader.f90:(.text+0x981a): undefined reference to `rdatab_'
writer.o: In function `writer_mp_writer_reader_':
writer.f90:(.text+0x14b): undefined reference to `rdatab_'
writer.f90:(.text+0x2b2): undefined reference to `rdatab_'
tutor.o: In function `vtutor_':
tutor.f90:(.text+0x69): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readni_':
fileio.f90:(.text+0x97a6): undefined reference to `nitems_'
fileio.f90:(.text+0x97f7): undefined reference to `subwrd_'
fileio.f90:(.text+0x9816): undefined reference to `chkint_'
fileio.f90:(.text+0x988f): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readch_':
fileio.f90:(.text+0x9c7c): undefined reference to `nitems_'
fileio.f90:(.text+0x9cdb): undefined reference to `subwrd_'
fileio.f90:(.text+0x9cfd): undefined reference to `chkint_'
fileio.f90:(.text+0x9d91): undefined reference to `strip_'
dipol.o: In function `mdipol_mp_field_reader_':
dipol.f90:(.text+0x16e): undefined reference to `rdatab_'
electron.o: In function `elmin_':
electron.f90:(.text+0x3a05): undefined reference to `wforce_'
electron.f90:(.text+0x46c6): undefined reference to `rdatab_'
electron.f90:(.text+0x57c2): undefined reference to `wforce_'
pardens.o: In function `pardens_mp_parchg_':
pardens.f90:(.text+0x58f): undefined reference to `wforce_'
pardens.f90:(.text+0xbea): undefined reference to `wforce_'
pardens.f90:(.text+0xe9b): undefined reference to `clean_'
pardens.f90:(.text+0xea3): undefined reference to `nxtfru_'
pardens.f90:(.text+0xf63): undefined reference to `clean_'
pardens.f90:(.text+0xf6b): undefined reference to `nxtfru_'
pardens.f90:(.text+0x1c10): undefined reference to `nxtfru_'
pardens.f90:(.text+0x2318): undefined reference to `wforce_'
pardens.f90:(.text+0x5963): undefined reference to `wforce_'
pardens.f90:(.text+0x5b20): undefined reference to `wforce_'
pardens.f90:(.text+0x5bbd): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_read_pard_':
pardens.f90:(.text+0x657b): undefined reference to `wforce_'
pardens.f90:(.text+0x6763): undefined reference to `nxtfru_'
pardens.f90:(.text+0x6a53): undefined reference to `rdatab_'
pardens.f90:(.text+0x6b3e): undefined reference to `rdatab_'
pardens.f90:(.text+0x6f37): undefined reference to `wforce_'
pardens.f90:(.text+0x701d): undefined reference to `rdatab_'
pardens.f90:(.text+0x769d): undefined reference to `rdatab_'
pardens.f90:(.text+0x7b72): undefined reference to `wforce_'
pardens.f90:(.text+0x7c01): undefined reference to `wforce_'
pardens.f90:(.text+0x7c90): undefined reference to `wforce_'
pardens.f90:(.text+0x7d6c): undefined reference to `rdatab_'
pardens.f90:(.text+0x823b): undefined reference to `wforce_'
pardens.f90:(.text+0x8313): undefined reference to `rdatab_'
pardens.f90:(.text+0x83ac): undefined reference to `wforce_'
pardens.f90:(.text+0x8484): undefined reference to `rdatab_'
pardens.f90:(.text+0x8518): undefined reference to `wforce_'
pardens.f90:(.text+0x868c): undefined reference to `rdatab_'
pardens.f90:(.text+0x8d09): undefined reference to `wforce_'
pardens.f90:(.text+0x8df5): undefined reference to `rdatab_'
pardens.f90:(.text+0x959a): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_write_eigv_':
pardens.f90:(.text+0xaf1b): undefined reference to `wforce_'
paircorrection.o: In function `pair_correction_':
paircorrection.f90:(.text+0x107): undefined reference to `rdatab_'
optics.o: In function `calc_nabij_':
optics.f90:(.text+0xe5): undefined reference to `rdatab_'
optics.f90:(.text+0x27c): undefined reference to `rdatab_'
optics.f90:(.text+0x44b): undefined reference to `rdatab_'
optics.f90:(.text+0x5d7): undefined reference to `rdatab_'
elpol.o:elpol.f90:(.text+0x502): more undefined references to `rdatab_' follow
make: *** [vasp] 错误 1
lei@lei-desktop:~/vasp/vasp.4.6$

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1楼2010-09-02 22:20:21

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leihongwen

木虫 (小有名气)

应助: 0 (幼儿园)
金币: 3075.5
散金: 11
红花: 1
帖子: 116
在线: 209.6小时
虫号: 960122
注册: 2010-03-03
专业: 原子和分子物理

引用回帖:

Originally posted by zzy870720z at 2010-09-03 09:51:31:

把你关于blas和lapack的设置贴出来大家讨论下

BLAS= -L/opt/intel/mkl/10.2.5.035/lib/32 \
      -I/opt/intel/mkl/10.2.5.035/include/32/ \
      -lmkl_intel -lmkl_sequential -lmkl_core -lpthread

LAPACK= -L/opt/intel/mkl/10.2.5.035/lib/32 \
      -I/opt/intel/mkl/10.2.5.035/include/32/ \
      -lmkl_intel -lmkl_sequential -lmkl_core -lpthread

看看有什么问题吗？
谢谢