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bird007

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[交流] 【求助】vasp编译问题 BLAS已有6人参与

我用的是ifort and intel mkl，32位单机
makefile里面的BLAS=-L/opt/intel/mkl/lib/32 -lmkl_p4  -lpthread是什么意思呀
在这个目录理没有-lmkl_p4  -lpthread
编译出现如下错误
请高手赐教

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 /usr/local/lib/libfftw3.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o -L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_p4 -lguide -lpthread -L/opt/intel/mkl/10.2.4.032/lib/32 -lmkl_p4 -lguide -lpthread
radial.o: In function `radial_mp_aug_setq_':
radial.f90:(.text+0xbdfd): undefined reference to `dgetrf_'
radial.f90:(.text+0xbe2c): undefined reference to `dgetrs_'
nonl.o: In function `nonl_mp_vnlac0_.':
nonlr.f90:(.text+0x2442): undefined reference to `dgemm_'
nonlr.o: In function `nonlr_mp_racc0_.':
nonlr.f90:(.text+0x2a02): undefined reference to `dgemv_'
nonlr.f90:(.text+0x2a59): undefined reference to `dgemv_'
nonlr.o: In function `nonlr_mp_rpromu_.':
.........
dfast.o: In function `dfast_mp_orthon_':
dfast.f90:(.text+0x78a): undefined reference to `zgemv_'
dfast.f90:(.text+0x835): undefined reference to `zgemv_'
dfast.f90:(.text+0x8de): undefined reference to `zgemm_'
dfast.f90:(.text+0x99c): undefined reference to `zgemm_'
............
dfast.o:dfast.f90:(.text+0x30cf): more undefined references to `zgemm_' follow
choleski2.o: In function `choleski_mp_orthch_':
choleski2.f90:(.text+0x87e): undefined reference to `zpotrf_'
choleski2.f90:(.text+0x8b7): undefined reference to `ztrtri_'
LDApU.o: In function `ldaplusu_module_mp_ldaplusu_printocc_':

LDApU.f90:(.text+0xb215): undefined reference to `zheev_'
wavpre.o: In function `mwavpre_mp_wavpre_':
wavpre.f90:(.text+0x170b): undefined reference to `zdotc_'
wavpre.f90:(.text+0x1740): undefined reference to `zdotc_'
wavpre.f90:(.text+0x4784): undefined reference to `zgemm_'
wavpre.f90:(.text+0x48d9): undefined reference to `zheev_'
wavpre.f90:(.text+0x4b19): undefined reference to `zgemm_'
wavpre.f90:(.text+0x4c9d): undefined reference to `zgemm_'
wavpre.f90:(.text+0x6f18): undefined reference to `zdotc_'
wavpre.f90:(.text+0x6f68): undefined reference to `zdotc_'
wavpre_noio.o: In function `mwavpre_noio_mp_wavpre_noio_':
wavpre_noio.f90:(.text+0x4805): undefined reference to `zgemm_'
wavpre_noio.f90:(.text+0x4aa2): undefined reference to `zheevx_'
wavpre_noio.f90:(.text+0x4db7): undefined reference to `zgemm_'
wavpre_noio.f90:(.text+0x4f41): undefined reference to `zgemm_'
wavpre_noio.f90:(.text+0x6440): undefined reference to `zdotc_'
wavpre_noio.f90:(.text+0x64a4): undefined reference to `zdotc_'
wavpre_noio.f90:(.text+0x8fe3): undefined reference to `zdotc_'
wavpre_noio.f90:(.text+0x9096): undefined reference to `zdotc_'
broyden.o: In function `broyden_mp_broyd_.':
broyden.f90:(.text+0x3e05): undefined reference to `dgegv_'
dynbr.o: In function `brzero_.':
dynbr.f90:(.text+0x2539): undefined reference to `dgegv_'
rmm-diis.o: In function `rmm_diis_mp_eddrmm_':
rmm-diis.f90:(.text+0x4428): undefined reference to `zgemv_'
rmm-diis.f90:(.text+0x4564): undefined reference to `zgemv_'
rmm-diis.f90:(.text+0x4664): undefined reference to `zgemv_'
rmm-diis.f90:(.text+0x48f7): undefined reference to `zhegv_'
rmm-diis.f90:(.text+0x5454): undefined reference to `zgemv_'
rmm-diis.f90:(.text+0x5669): undefined reference to `zgemv_'
subrot.o: In function `subrot_mp_eddiag_':
subrot.f90:(.text+0x1626): undefined reference to `zhegv_'
subrot.f90:(.text+0x17ab): undefined reference to `zheevx_'
optreal.o: In function `optreal_':
optreal.f90:(.text+0x1092): undefined reference to `dgetrf_'
optreal.f90:(.text+0x10ca): undefined reference to `dgetrs_'
optreal.o: In function `optreal_new_':
optreal.f90:(.text+0x4111): undefined reference to `dgetrf_'
optreal.f90:(.text+0x4149): undefined reference to `dgetrs_'
davidson.o: In function `david_mp_eddav_':
davidson.f90:(.text+0x3732): undefined reference to `zhegv_'
davidson.f90:(.text+0x3b1d): undefined reference to `zgemm_'
davidson.f90:(.text+0x3bea): undefined reference to `zgemm_'
davidson.f90:(.text+0x51c2): undefined reference to `zgemm_'
davidson.f90:(.text+0x5278): undefined reference to `zgemm_'
davidson.f90:(.text+0x5f9a): undefined reference to `zheevx_'
optics.o: In function `nabij_soft_.':
optics.f90:(.text+0x2ebe): undefined reference to `zgemm_'
finite_diff.o: In function `finite_differences_mp_finite_diff_':
finite_diff.f90:(.text+0x3a56): undefined reference to `dsyev_'
../vasp.4.lib/linpack_double.o: In function `zgefa_':
linpack_double.f:(.text+0x9a): undefined reference to `izamax_'
linpack_double.f:(.text+0x51c): undefined reference to `zscal_'
linpack_double.f:(.text+0x78e): undefined reference to `zaxpy_'
../vasp.4.lib/linpack_double.o: In function `zgeco_':
linpack_double.f:(.text+0x977): undefined reference to `dzasum_'
linpack_double.f:(.text+0x4535): undefined reference to `zswap_'
/opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_s_ft_nn_nd'
...........

[ Last edited by bird007 on 2010-4-18 at 19:44 ]

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一日,老师在课堂上教偶认字——帅.偶百思不得其解,正在这时,同桌mm递来一面镜子,偶照之,顿时恍然大悟......[此广告位招商！][此广告位招商！]

1楼2010-04-18 17:05:56

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lascqy

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bird007(金币+2):3q我试试 2010-04-18 19:17

用-lmkl_intel -lmkl_sequential -lmkl_core -lpthread试试？
vasp基于intel mkl官方给的好像是这样的

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3楼2010-04-18 19:15:26

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bird007

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..........
/opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_blas_zaxpy'
/opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_dft_commit_descriptor_d_c2c_1d_omp'
/opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_dft_commit_descriptor_d_r2c_1d_omp'
/opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_d_ft_nn_dd'
/opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_s_inv_ft_nn_nd'
/opt/intel/mkl/10.2.4.032/lib/32/libmkl_p4.so: undefined reference to `mkl_pdepl_s_lu_3d_dn'

[ Last edited by bird007 on 2010-4-18 at 19:45 ]

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一日,老师在课堂上教偶认字——帅.偶百思不得其解,正在这时,同桌mm递来一面镜子,偶照之,顿时恍然大悟......[此广告位招商！][此广告位招商！]

2楼2010-04-18 17:06:39

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