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huanxiaobai木蟲 (著名寫手)
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[求助]
VASP5.2串行安裝出現(xiàn)的問題 已有1人參與
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再編譯vasp5.2最后出現(xiàn)這個問題 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] 錯誤 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 可是怎么也出不來最后的結果，那位抽點時間幫忙看看，謝謝啦 |
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llh2010
至尊木蟲 (著名寫手)
- 應助: 34 (小學生)
- 金幣: 10007.8
- 散金: 14
- 紅花: 11
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- 在線: 350.1小時
- 蟲號: 1471268
- 注冊: 2011-11-01
- 性別: GG
- 專業(yè): 原子和分子物理
|
修改完bashrc文件后記得 source ~/.bashrc 一下，使修改生效 然后 makefile 里面使用這參數(shù) 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 |
» 本帖已獲得的紅花（最新10朵）
huanxiaobai
5樓2014-11-02 15:49:38
llh2010
至尊木蟲 (著名寫手)
- 應助: 34 (小學生)
- 金幣: 10007.8
- 散金: 14
- 紅花: 11
- 帖子: 1614
- 在線: 350.1小時
- 蟲號: 1471268
- 注冊: 2011-11-01
- 性別: GG
- 專業(yè): 原子和分子物理
【答案】應助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應助指數(shù) +1
fzx2008: 金幣+5, 謝謝指導 2014-10-29 17:30:58
huanxiaobai: 金幣+5, ★★★很有幫助 2014-10-30 19:52:22
huanxiaobai: 金幣+5, ★★★很有幫助 2014-11-06 19:21:36
感謝參與，應助指數(shù) +1
fzx2008: 金幣+5, 謝謝指導 2014-10-29 17:30:58
huanxiaobai: 金幣+5, ★★★很有幫助 2014-10-30 19:52:22
huanxiaobai: 金幣+5, ★★★很有幫助 2014-11-06 19:21:36
|
出現(xiàn)這個問題的原因是找不到你指定的數(shù)學庫，所以才有undefined沒有定義的錯誤。 你把source改成 source /opt/intel/composer_xe_2013.2.146/bin/compilervars.sh intel64 source一下這一個就夠了，所有Intel編譯庫就都到路徑里了，然后到mkl下的lib的intel64這個目錄下看看有沒有這幾個庫文件 libmkl_intel_ilp64.so libmkl_sequential.so libmkl_core.so 這三個都有的話，基本編譯就沒問題了 最后一個-lpthread貌似已經不再支持，要寫上去，但是庫里有沒有無所謂 |
2樓2014-10-29 12:54:10
huanxiaobai
木蟲 (著名寫手)
- 應助: 8 (幼兒園)
- 金幣: 1335.7
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- 紅花: 8
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- 在線: 292.8小時
- 蟲號: 3418804
- 注冊: 2014-09-15
- 性別: GG
- 專業(yè): 電化學
3樓2014-10-30 19:52:35
huanxiaobai
木蟲 (著名寫手)
- 應助: 8 (幼兒園)
- 金幣: 1335.7
- 散金: 776
- 紅花: 8
- 帖子: 1012
- 在線: 292.8小時
- 蟲號: 3418804
- 注冊: 2014-09-15
- 性別: GG
- 專業(yè): 電化學
4樓2014-11-02 15:25:33
llh2010
至尊木蟲 (著名寫手)
- 應助: 34 (小學生)
- 金幣: 10007.8
- 散金: 14
- 紅花: 11
- 帖子: 1614
- 在線: 350.1小時
- 蟲號: 1471268
- 注冊: 2011-11-01
- 性別: GG
- 專業(yè): 原子和分子物理
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我剛才試了一下，完全可以編譯成功。如果你還不能編譯成功，使用 env 命令查看一下環(huán)境變量里面有沒有LD_LIBRARY_PATH=/opt/intel/composer_xe_2011_sp1.11.339/compiler/lib/intel64 這樣類似的路徑，如果有，還是編譯不成功，可能是你的Intel版本的問題，有時用太新版本的Intel編譯器編譯vasp的確不行，最好用Makefile開頭幾行中推薦的版本來編譯。 |
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2014-11-02 16:07:45, 34.47 K
6樓2014-11-02 16:07:52
huanxiaobai
木蟲 (著名寫手)
- 應助: 8 (幼兒園)
- 金幣: 1335.7
- 散金: 776
- 紅花: 8
- 帖子: 1012
- 在線: 292.8小時
- 蟲號: 3418804
- 注冊: 2014-09-15
- 性別: GG
- 專業(yè): 電化學
7樓2014-11-02 22:14:26
huanxiaobai
木蟲 (著名寫手)
- 應助: 8 (幼兒園)
- 金幣: 1335.7
- 散金: 776
- 紅花: 8
- 帖子: 1012
- 在線: 292.8小時
- 蟲號: 3418804
- 注冊: 2014-09-15
- 性別: GG
- 專業(yè): 電化學
8樓2014-11-02 22:14:43
huanxiaobai
木蟲 (著名寫手)
- 應助: 8 (幼兒園)
- 金幣: 1335.7
- 散金: 776
- 紅花: 8
- 帖子: 1012
- 在線: 292.8小時
- 蟲號: 3418804
- 注冊: 2014-09-15
- 性別: GG
- 專業(yè): 電化學
9樓2014-11-03 08:54:56
huanxiaobai
木蟲 (著名寫手)
- 應助: 8 (幼兒園)
- 金幣: 1335.7
- 散金: 776
- 紅花: 8
- 帖子: 1012
- 在線: 292.8小時
- 蟲號: 3418804
- 注冊: 2014-09-15
- 性別: GG
- 專業(yè): 電化學
|
麻煩大神幫忙看看這個帖子，這是并行編譯的問題，貌似兩出現(xiàn)了同樣的問題 http://www.gaoyang168.com/bbs/viewthread.php?tid=8125400 |
10樓2014-11-06 19:23:26
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