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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 » Vasp&MedeA » VASP5.2串行安装出现的问题
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huanxiaobai

木虫 (著名写手)

[求助] VASP5.2串行安装出现的问题 已有1人参与

再编译vasp5.2最后出现这个问题
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       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    fftw3d.o fft3dlib.o   /home/liuhuan/fftw-3.3.4/lib/libfftw3.a -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o -L/opt/intel/composer_xe_2013.2.146/mkl/lin/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -L/opt/intel/composer_xe_2013.2.146/mkl/lin/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
main.o: In function `MAIN__':
main.f90:(.text+0x346d): undefined reference to `rdatab_'
main.f90:(.text+0x1e588): undefined reference to `rdatab_'
main.f90:(.text+0x1e8ab): undefined reference to `rdatab_'
main.f90:(.text+0x20ea2): undefined reference to `wforce_'
main.f90:(.text+0x225ad): undefined reference to `rdatab_'
main.f90:(.text+0x3313b): undefined reference to `wforce_'
main.f90:(.text+0x33e05): undefined reference to `wforce_'
main.f90:(.text+0x342d5): undefined reference to `wforce_'
main.f90:(.text+0x34f48): undefined reference to `wforce_'
main.f90:(.text+0x37aa4): undefined reference to `wforce_'
main.f90:(.text+0x38498): undefined reference to `reopen_'
main.f90:(.text+0x38eba): undefined reference to `reopen_'
main.f90:(.text+0x3972f): undefined reference to `wforce_'
xml.o: In function `vaspxml_mp_xml_flush_':
xml.f90:(.text+0x21): undefined reference to `wforce_'
poscar.o: In function `poscar_mp_rd_poscar_head_':
poscar.f90:(.text+0x71d): undefined reference to `nitems_'
poscar.f90:(.text+0xbf0): undefined reference to `nitems_'
poscar.f90:(.text+0xe7d): undefined reference to `nitems_'
poscar.f90:(.text+0x12d7): undefined reference to `nitems_'
poscar.f90:(.text+0x15eb): undefined reference to `nitems_'
poscar.o:poscar.f90:(.text+0x19b2): more undefined references to `nitems_' follow
poscar.o: In function `poscar_mp_outpos_trail_':
poscar.f90:(.text+0x975c): undefined reference to `reopen_'
pseudo.o: In function `pseudo_mp_rd_pseudo_':
pseudo.f90:(.text+0xb9a): undefined reference to `length_'
pseudo.o: In function `pseudo_mp_rdpars_':
pseudo.f90:(.text+0xa221): undefined reference to `length_'
nonlr.o: In function `nonlr_mp_lreal_compat_mode_':
nonlr.f90:(.text+0x174): undefined reference to `rdatab_'
constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_':
constrmag.f90:(.text+0x1dc): undefined reference to `rdatab_'
constrmag.f90:(.text+0x5d3): undefined reference to `rdatab_'
constrmag.f90:(.text+0x958): undefined reference to `rdatab_'
constrmag.f90:(.text+0x1068): undefined reference to `rdatab_'
cl_shift.o:cl_shift.f90:(.text+0x14609): more undefined references to `rdatab_' follow
core_rel.o: In function `core_rel_mp_init_core_rel_':
core_rel.f90:(.text+0x524aa): undefined reference to `strip_'
core_rel.f90:(.text+0x5268d): undefined reference to `rdatab_'
core_rel.f90:(.text+0x52824): undefined reference to `rdatab_'
core_rel.f90:(.text+0x529bb): undefined reference to `rdatab_'
core_rel.f90:(.text+0x52b56): undefined reference to `rdatab_'
core_rel.f90:(.text+0x52cf4): undefined reference to `rdatab_'
core_rel.o:core_rel.f90:(.text+0x52e8b): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0x27d): undefined reference to `strip_'
reader.f90:(.text+0x396): undefined reference to `rdatab_'
reader.f90:(.text+0x522): undefined reference to `rdatab_'
reader.f90:(.text+0x6f1): undefined reference to `rdatab_'
reader.f90:(.text+0x78a): undefined reference to `strip_'
reader.f90:(.text+0x79b): undefined reference to `lower_'
reader.f90:(.text+0x8c5): undefined reference to `rdatab_'
reader.f90:(.text+0xa6d): undefined reference to `rdatab_'
reader.f90:(.text+0xb5d): undefined reference to `strip_'
reader.f90:(.text+0xb6e): undefined reference to `lower_'
reader.f90:(.text+0xcbb): undefined reference to `rdatab_'
reader.f90:(.text+0xe4a): undefined reference to `rdatab_'
reader.f90:(.text+0xfdc): undefined reference to `rdatab_'
reader.f90:(.text+0x1175): undefined reference to `rdatab_'
reader.f90:(.text+0x132c): undefined reference to `rdatab_'
reader.o:reader.f90:(.text+0x1479): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0xac5d): undefined reference to `strip_'
reader.f90:(.text+0xae5a): undefined reference to `rdatab_'
writer.o: In function `writer_mp_writer_reader_':
writer.f90:(.text+0x16c): undefined reference to `rdatab_'
writer.f90:(.text+0x2fa): undefined reference to `rdatab_'
tutor.o: In function `vtutor_':
tutor.f90:(.text+0x92): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readni_':
fileio.f90:(.text+0x86d4): undefined reference to `nitems_'
fileio.f90:(.text+0x872f): undefined reference to `subwrd_'
fileio.f90:(.text+0x8757): undefined reference to `chkint_'
fileio.f90:(.text+0x87d9): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readch_':
fileio.f90:(.text+0x8dd2): undefined reference to `nitems_'
fileio.f90:(.text+0x8e41): undefined reference to `subwrd_'
fileio.f90:(.text+0x8e69): undefined reference to `chkint_'
fileio.f90:(.text+0x8ef2): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readpot_':
fileio.f90:(.text+0xae43): undefined reference to `nitems_'
fileio.f90:(.text+0xaeb7): undefined reference to `subwrd_'
fileio.f90:(.text+0xaedf): undefined reference to `chkint_'
fileio.f90:(.text+0xaf68): undefined reference to `strip_'
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x205): undefined reference to `rdatab_'
fock.f90:(.text+0x3cb): undefined reference to `rdatab_'
fock.f90:(.text+0x573): undefined reference to `rdatab_'
fock.f90:(.text+0x727): undefined reference to `rdatab_'
fock.f90:(.text+0x8b6): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0xa45): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x122a): undefined reference to `strip_'
fock.f90:(.text+0x123b): undefined reference to `upper_'
fock.f90:(.text+0x134a): undefined reference to `rdatab_'
fock.f90:(.text+0x14cb): undefined reference to `rdatab_'
fock.f90:(.text+0x164c): undefined reference to `rdatab_'
fock.f90:(.text+0x17d0): undefined reference to `rdatab_'
fock.f90:(.text+0x19c5): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0x1c1a): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_setup_fock_':
fock.f90:(.text+0x5136): undefined reference to `wforce_'
dimer_heyden.o: In function `dimer_heyden_mp_dimer_':
dimer_heyden.f90:(.text+0x1b4d2): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x1b646): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x1b7ba): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x1b946): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x1bad2): undefined reference to `rdatab_'
dimer_heyden.o:dimer_heyden.f90:(.text+0x1bc5e): more undefined references to `rdatab_' follow
subrot_scf.o: In function `subrotscf_mp_subrot_scf_':
subrot_scf.f90:(.text+0x9763): undefined reference to `wforce_'
subrot_scf.o: In function `subrotscf_mp_setup_subrot_scf_':
subrot_scf.f90:(.text+0x115e8): undefined reference to `rdatab_'
gw_model.o: In function `gw_model_mp_gwdynsm1_ij_':
gw_model.f90:(.text+0x2a5e): undefined reference to `rdatab_'
electron.o: In function `elmin_':
electron.f90:(.text+0x31d9): undefined reference to `wforce_'
electron.f90:(.text+0x4194): undefined reference to `rdatab_'
electron.f90:(.text+0x6257): undefined reference to `wforce_'
electron_all.o: In function `elmin_all_':
electron_all.f90:(.text+0x6bae): undefined reference to `wforce_'
electron_all.f90:(.text+0x7ed2): undefined reference to `rdatab_'
electron_all.f90:(.text+0x8eba): undefined reference to `wforce_'
pardens.o: In function `pardens_mp_parchg_':
pardens.f90:(.text+0x528): undefined reference to `wforce_'
pardens.f90:(.text+0xbe3): undefined reference to `wforce_'
pardens.f90:(.text+0xfdc): undefined reference to `clean_'
pardens.f90:(.text+0xfe8): undefined reference to `nxtfru_'
pardens.f90:(.text+0x10cf): undefined reference to `clean_'
pardens.f90:(.text+0x10d8): undefined reference to `nxtfru_'
pardens.f90:(.text+0x1953): undefined reference to `nxtfru_'
pardens.f90:(.text+0x1f89): undefined reference to `wforce_'
pardens.f90:(.text+0x5047): undefined reference to `wforce_'
pardens.f90:(.text+0x522e): undefined reference to `wforce_'
pardens.f90:(.text+0x52de): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_read_pard_':
pardens.f90:(.text+0x62d0): undefined reference to `wforce_'
pardens.f90:(.text+0x64e3): undefined reference to `nxtfru_'
pardens.f90:(.text+0x6813): undefined reference to `rdatab_'
pardens.f90:(.text+0x6917): undefined reference to `rdatab_'
pardens.f90:(.text+0x6d4d): undefined reference to `wforce_'
pardens.f90:(.text+0x6e40): undefined reference to `rdatab_'
pardens.f90:(.text+0x7591): undefined reference to `rdatab_'
pardens.f90:(.text+0x7ac0): undefined reference to `wforce_'
pardens.f90:(.text+0x7b67): undefined reference to `wforce_'
pardens.f90:(.text+0x7c04): undefined reference to `wforce_'
pardens.f90:(.text+0x7ce7): undefined reference to `rdatab_'
pardens.f90:(.text+0x81dc): undefined reference to `wforce_'
pardens.f90:(.text+0x82b8): undefined reference to `rdatab_'
pardens.f90:(.text+0x836d): undefined reference to `wforce_'
pardens.f90:(.text+0x8449): undefined reference to `rdatab_'
pardens.f90:(.text+0x84fe): undefined reference to `wforce_'
pardens.f90:(.text+0x8688): undefined reference to `rdatab_'
pardens.f90:(.text+0x8d82): undefined reference to `wforce_'
pardens.f90:(.text+0x8e78): undefined reference to `rdatab_'
pardens.f90:(.text+0x9662): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_write_eigv_':
pardens.f90:(.text+0xaee8): undefined reference to `wforce_'
paircorrection.o: In function `pair_correction_':
paircorrection.f90:(.text+0x17f): undefined reference to `rdatab_'
optics.o: In function `calc_nabij_':
optics.f90:(.text+0x111): undefined reference to `rdatab_'
optics.f90:(.text+0x2d4): undefined reference to `rdatab_'
optics.f90:(.text+0x4e8): undefined reference to `rdatab_'
optics.f90:(.text+0x6c7): undefined reference to `rdatab_'
elpol.o:elpol.f90:(.text+0x1f82): more undefined references to `rdatab_' follow
elinear_response.o: In function `mlrf_main_mp_lrf_main_':
elinear_response.f90:(.text+0x677c): undefined reference to `wforce_'
elinear_response.f90:(.text+0x18511): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lrf_rphi_':
elinear_response.f90:(.text+0x1b447): undefined reference to `wforce_'
elinear_response.f90:(.text+0x1df0b): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lr_reader_':
elinear_response.f90:(.text+0x23fb5): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x24154): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x242dc): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x24466): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x245f0): undefined reference to `rdatab_'
elinear_response.o:elinear_response.f90:(.text+0x2477a): more undefined references to `rdatab_' follow
ilinear_response.o: In function `lri_main_mp_lr_main_':
ilinear_response.f90:(.text+0x939d): undefined reference to `wforce_'
ilinear_response.f90:(.text+0x2a1cc): undefined reference to `wforce_'
linear_optics.o: In function `mlr_optic_mp_lr_optic_':
linear_optics.f90:(.text+0xa2e): undefined reference to `wforce_'
linear_response.o: In function `mlr_main_mp_lr_skeleton_':
linear_response.f90:(.text+0x3f33): undefined reference to `wforce_'
linear_response.f90:(.text+0x4726): undefined reference to `wforce_'
linear_response.o:linear_response.f90:(.text+0x54e0): more undefined references to `wforce_' follow
wannier.o: In function `wannier_mp_wannier_reader_':
wannier.f90:(.text+0x16d): undefined reference to `rdatab_'
electron_OEP.o: In function `elmin_oep_':
electron_OEP.f90:(.text+0x4d7e): undefined reference to `wforce_'
electron_OEP.f90:(.text+0x5935): undefined reference to `rdatab_'
electron_OEP.f90:(.text+0xa807): undefined reference to `wforce_'
electron_lhf.o: In function `elmin_lhf_':
electron_lhf.f90:(.text+0x2f35): undefined reference to `wforce_'
electron_lhf.f90:(.text+0x39af): undefined reference to `rdatab_'
electron_lhf.f90:(.text+0x63e7): undefined reference to `wforce_'
wave_cacher.o: In function `wave_cacher_mp_eddiag_gw_':
wave_cacher.f90:(.text+0x5264): undefined reference to `rdatab_'
chi.o: In function `xi_mp_response_reader_':
chi.f90:(.text+0x179): undefined reference to `rdatab_'
chi.f90:(.text+0x20c): undefined reference to `strip_'
chi.f90:(.text+0x21d): undefined reference to `lower_'
chi.f90:(.text+0x22e): undefined reference to `length_'
chi.f90:(.text+0x5ed): undefined reference to `rdatab_'
chi.f90:(.text+0x790): undefined reference to `rdatab_'
chi.f90:(.text+0x923): undefined reference to `rdatab_'
chi.f90:(.text+0xab6): undefined reference to `rdatab_'
chi.f90:(.text+0xc49): undefined reference to `rdatab_'
chi.o:chi.f90:(.text+0xdfa): more undefined references to `rdatab_' follow
chi.o: In function `xi_mp_calculate_xi_':
chi.f90:(.text+0xcb8b): undefined reference to `wforce_'
chi.f90:(.text+0x1141d): undefined reference to `wforce_'
chi.o: In function `xi_mp_set_gw_from_algo_':
chi.f90:(.text+0x34280): undefined reference to `strip_'
chi.f90:(.text+0x3428d): undefined reference to `lower_'
chi.f90:(.text+0x3429a): undefined reference to `length_'
make: *** [vasp] 错误 1.
.bashic:
source /opt/intel/composer_xe_2013.2.146/bin/ifortvars.sh intel64
source /opt/intel/composer_xe_2013.2.146/mkl/bin/mklvars.sh intel64
makfile:
FC=ifort
BLAS=-L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential  -lmkl_core -lpthread
LAPACK=-L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential  -lmkl_core -lpthread
FFT3D   = fftw3d.o fft3dlib.o   /home/liuhuan/fftw-3.3.4/lib/libfftw3.a
可是怎么也出不来最后的结果，那位抽点时间帮忙看看，谢谢啦
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1楼 2014-10-28 12:34:40
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llh2010

至尊木虫 (著名写手)
修改完bashrc文件后记得
source ~/.bashrc
一下，使修改生效
然后
makefile 里面使用这参数
BLAS=-L/opt/intel/mkl/lib/intel64 -lmkl_intel_lp64  -lmkl_sequential -lmkl_core -lpthread

LAPACK= ../vasp.5.lib/lapack_double.o

FFT3D   = fft3dfurth.o fft3dlib.o
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» 本帖已获得的红花（最新10朵）

huanxiaobai
知识引导人生，学习成就未来
5楼2014-11-02 15:49:38
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查看全部 11 个回答

llh2010

至尊木虫 (著名写手)

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
fzx2008: 金币+5, 谢谢指导 2014-10-29 17:30:58
huanxiaobai: 金币+5, ★★★很有帮助 2014-10-30 19:52:22
huanxiaobai: 金币+5, ★★★很有帮助 2014-11-06 19:21:36
出现这个问题的原因是找不到你指定的数学库，所以才有undefined没有定义的错误。
你把source改成
source /opt/intel/composer_xe_2013.2.146/bin/compilervars.sh intel64
source一下这一个就够了，所有Intel编译库就都到路径里了，然后到mkl下的lib的intel64这个目录下看看有没有这几个库文件
libmkl_intel_ilp64.so  libmkl_sequential.so libmkl_core.so
这三个都有的话，基本编译就没问题了
最后一个-lpthread貌似已经不再支持，要写上去，但是库里有没有无所谓
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2楼2014-10-29 12:54:10
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huanxiaobai

木虫 (著名写手)
引用回帖:
2楼: Originally posted by llh2010 at 2014-10-29 12:54:10
出现这个问题的原因是找不到你指定的数学库，所以才有undefined没有定义的错误。
你把source改成
source /opt/intel/composer_xe_2013.2.146/bin/compilervars.sh intel64
source一下这一个就够了，所有Intel编译 ...

我尽快试一下
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3楼2014-10-30 19:52:35
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huanxiaobai

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2楼: Originally posted by llh2010 at 2014-10-29 12:54:10
出现这个问题的原因是找不到你指定的数学库，所以才有undefined没有定义的错误。
你把source改成
source /opt/intel/composer_xe_2013.2.146/bin/compilervars.sh intel64
source一下这一个就够了，所有Intel编译 ...

source 改成这个了，这三个库也有 但是还是出现没有定义
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4楼2014-11-02 15:25:33
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