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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » MS » 【求助】vasp 程序安装问题
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leihongwen

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[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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gavinliu7390

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小木虫(金币+0.5):给个红包，谢谢回帖交流
zzy870720z(金币+1):谢谢提示 2010-09-03 08:23:32
数学库指定的有问题。
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真理是一点点接近的！
2楼2010-09-03 08:06:25
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leihongwen

木虫 (小有名气)
楼上说的是数据库的路径问题？该怎么改？谢谢
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3楼2010-09-03 09:22:40
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zzy870720z

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引用回帖:
Originally posted by leihongwen at 2010-09-03 09:22:40:
楼上说的是数据库的路径问题？该怎么改？谢谢

把你关于blas和lapack的设置贴出来大家讨论下
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博学、审问、慎思、明辨、笃学
4楼2010-09-03 09:51:31
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leihongwen

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好的。。。
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5楼2010-09-03 10:11:12
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leihongwen

木虫 (小有名气)
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

LZ    你说的那两个设置在什么地方？
我对VASP 还不是很熟
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6楼2010-09-03 10:46:15
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zzy870720z

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有BLAS = ...........
LAPACK = .......................
的地方给出来
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7楼2010-09-03 11:21:00
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leihongwen

木虫 (小有名气)
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
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8楼2010-09-03 12:13:15
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zzy870720z

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加上-lmkl_lapack试试
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9楼2010-09-03 12:26:40
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leihongwen

木虫 (小有名气)
引用回帖:
Originally posted by zzy870720z at 2010-09-03 12:26:40:
加上-lmkl_lapack试试

还是不行阿
加上还是错
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10楼2010-09-03 13:47:54
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