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[求助]
VASP 4.6 安装出错？？？？？在线等
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我已经弄了一天了，make -f makefile.linux_ifc_P4时出错，数据库使用的是ATLAS ifort: command line remark #10148: option '-tp' not supported optreal.f90(1579): (col. 10) remark: LOOP WAS VECTORIZED. optreal.f90(539): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(551): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(590): (col. 7) remark: FUSED LOOP WAS VECTORIZED. optreal.f90(631): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(635): (col. 10) remark: PERMUTED LOOP WAS VECTORIZED. optreal.f90(725): (col. 10) remark: LOOP WAS VECTORIZED. optreal.f90(747): (col. 7) remark: PARTIAL LOOP WAS VECTORIZED. optreal.f90(749): (col. 10) remark: LOOP WAS VECTORIZED. optreal.f90(773): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(774): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(783): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(785): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(94): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(106): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(124): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(157): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(158): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(199): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(209): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(219): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(256): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(290): (col. 7) remark: LOOP WAS VECTORIZED. optreal.f90(332): (col. 10) remark: LOOP WAS VECTORIZED. optreal.f90(1030): (col. 10) remark: LOOP WAS VECTORIZED. optreal.f90(1060): (col. 10) remark: LOOP WAS VECTORIZED. ./preprocess ifort -FR -lowercase -assume byterecl -O3 -xW -tpp7 -c davidson.f90 ifort: command line remark #10148: option '-tp' not supported davidson.f90(276): (col. 7) remark: LOOP WAS VECTORIZED. davidson.f90(389): (col. 11) remark: LOOP WAS VECTORIZED. davidson.f90(403): (col. 11) remark: LOOP WAS VECTORIZED. davidson.f90(376): (col. 11) remark: LOOP WAS VECTORIZED. davidson.f90(417): (col. 7) remark: LOOP WAS VECTORIZED. davidson.f90(723): (col. 6) remark: LOOP WAS VECTORIZED. ./preprocess ifort -FR -lowercase -assume byterecl -O3 -xW -tpp7 -c edtest.f90 ifort: command line remark #10148: option '-tp' not supported edtest.f90(145): (col. 9) remark: LOOP WAS VECTORIZED. edtest.f90(135): (col. 9) remark: LOOP WAS VECTORIZED. ./preprocess ifort -FR -lowercase -assume byterecl -O3 -xW -tpp7 -c electron.f90 ifort: command line remark #10148: option '-tp' not supported electron.f90(229): (col. 7) remark: LOOP WAS VECTORIZED. electron.f90(230): (col. 7) remark: LOOP WAS VECTORIZED. electron.f90(516): (col. 10) remark: LOOP WAS VECTORIZED. electron.f90(532): (col. 10) remark: LOOP WAS VECTORIZED. electron.f90(593): (col. 7) remark: LOOP WAS VECTORIZED. ./preprocess ifort -FR -lowercase -assume byterecl -O3 -xW -tpp7 -c shm.f90 ifort: command line remark #10148: option '-tp' not supported ./preprocess ifort -FR -lowercase -assume byterecl -O3 -xW -tpp7 -c pardens.f90 ifort: command line remark #10148: option '-tp' not supported pardens.f90(204): (col. 17) remark: LOOP WAS VECTORIZED. pardens.f90(977): (col. 16) remark: LOOP WAS VECTORIZED. pardens.f90(907): (col. 22) remark: LOOP WAS VECTORIZED. pardens.f90(1085): (col. 10) remark: LOOP WAS VECTORIZED. ./preprocess ifort -FR -lowercase -assume byterecl -O3 -xW -tpp7 -c paircorrection.f90 ifort: command line remark #10148: option '-tp' not supported paircorrection.f90(103): (col. 10) remark: FUSED LOOP WAS VECTORIZED. paircorrection.f90(109): (col. 10) remark: LOOP WAS VECTORIZED. paircorrection.f90(147): (col. 7) remark: LOOP WAS VECTORIZED. paircorrection.f90(181): (col. 10) remark: LOOP WAS VECTORIZED. ./preprocess ifort -FR -lowercase -assume byterecl -O3 -xW -tpp7 -c optics.f90 ifort: command line remark #10148: option '-tp' not supported optics.f90(442): (col. 16) remark: LOOP WAS VECTORIZED. optics.f90(442): (col. 16) remark: LOOP WAS VECTORIZED. optics.f90(442): (col. 16) remark: LOOP WAS VECTORIZED. optics.f90(492): (col. 7) remark: LOOP WAS VECTORIZED. optics.f90(589): (col. 7) remark: LOOP WAS VECTORIZED. optics.f90(593): (col. 7) remark: LOOP WAS VECTORIZED. ./preprocess ifort -FR -lowercase -assume byterecl -O3 -xW -tpp7 -c constr_cell_relax.f90 ifort: command line remark #10148: option '-tp' not supported ./preprocess ifort -FR -lowercase -assume byterecl -O3 -xW -tpp7 -c stm.f90 ifort: command line remark #10148: option '-tp' not supported stm.f90(162): (col. 5) remark: LOOP WAS VECTORIZED. stm.f90(167): (col. 5) remark: LOOP WAS VECTORIZED. stm.f90(172): (col. 5) remark: LOOP WAS VECTORIZED. ./preprocess ifort -FR -lowercase -assume byterecl -O3 -xW -tpp7 -c finite_diff.f90 ifort: command line remark #10148: option '-tp' not supported finite_diff.f90(96): (col. 7) remark: LOOP WAS VECTORIZED. finite_diff.f90(97): (col. 7) remark: LOOP WAS VECTORIZED. finite_diff.f90(218): (col. 11) remark: LOOP WAS VECTORIZED. finite_diff.f90(231): (col. 14) remark: LOOP WAS VECTORIZED. finite_diff.f90(244): (col. 9) remark: LOOP WAS VECTORIZED. finite_diff.f90(278): (col. 22) remark: LOOP WAS VECTORIZED. finite_diff.f90(293): (col. 7) remark: LOOP WAS VECTORIZED. ./preprocess ifort -FR -lowercase -assume byterecl -O3 -xW -tpp7 -c elpol.f90 ifort: command line remark #10148: option '-tp' not supported fortcom: Warning: elpol.f90, line 638: The statement following this DEC loop optimization directive must be an iterative do-stmt, a vector assignment, an OMP pdo-directive, or an OMP parallel-do-directive. !DIR$ IVDEP ------^ elpol.f90(1177): (col. 10) remark: LOOP WAS VECTORIZED. elpol.f90(422): (col. 10) remark: LOOP WAS VECTORIZED. elpol.f90(344): (col. 7) remark: LOOP WAS VECTORIZED. elpol.f90(348): (col. 10) remark: LOOP WAS VECTORIZED. elpol.f90(310): (col. 10) remark: LOOP WAS VECTORIZED. elpol.f90(179): (col. 7) remark: LOOP WAS VECTORIZED. elpol.f90(1291): (col. 10) remark: LOOP WAS VECTORIZED. elpol.f90(1301): (col. 7) remark: LOOP WAS VECTORIZED. elpol.f90(1389): (col. 12) remark: LOOP WAS VECTORIZED. elpol.f90(1389): (col. 40) remark: LOOP WAS VECTORIZED. elpol.f90(1392): (col. 10) remark: LOOP WAS VECTORIZED. elpol.f90(1392): (col. 10) remark: LOOP WAS VECTORIZED. elpol.f90(1533): (col. 13) remark: LOOP WAS VECTORIZED. elpol.f90(1533): (col. 13) remark: LOOP WAS VECTORIZED. elpol.f90(1536): (col. 18) remark: LOOP WAS VECTORIZED. elpol.f90(1536): (col. 39) remark: LOOP WAS VECTORIZED. elpol.f90(1539): (col. 10) remark: LOOP WAS VECTORIZED. elpol.f90(1539): (col. 10) remark: LOOP WAS VECTORIZED. elpol.f90(1575): (col. 28) remark: LOOP WAS VECTORIZED. elpol.f90(1622): (col. 13) remark: LOOP WAS VECTORIZED. elpol.f90(1595): (col. 16) remark: LOOP WAS VECTORIZED. elpol.f90(1666): (col. 7) remark: LOOP WAS VECTORIZED. elpol.f90(1667): (col. 7) remark: LOOP WAS VECTORIZED. elpol.f90(1668): (col. 7) remark: LOOP WAS VECTORIZED. ./preprocess ifort -FR -lowercase -assume byterecl -O3 -xW -tpp7 -c setlocalpp.f90 ifort: command line remark #10148: option '-tp' not supported setlocalpp.f90(91): (col. 7) remark: LOOP WAS VECTORIZED. setlocalpp.f90(95): (col. 7) remark: FUSED LOOP WAS VECTORIZED. setlocalpp.f90(119): (col. 7) remark: LOOP WAS VECTORIZED. ./preprocess ifort -FR -lowercase -assume byterecl -O3 -xW -tpp7 -c fftw3d.f90 ifort: command line remark #10148: option '-tp' not supported fortcom: Error: fftw3d.f90, line 401: Cannot open include file 'fftw3.f' include 'fftw3.f' ---------------^ fortcom: Error: fftw3d.f90, line 410: This name does not have a type, and must have an explicit type. [FFTW_FORWARD] FFTW_FORWARD, FFTW_ESTIMATE) ---------------------------^ fortcom: Error: fftw3d.f90, line 410: This name does not have a type, and must have an explicit type. [FFTW_ESTIMATE] FFTW_FORWARD, FFTW_ESTIMATE) -----------------------------------------^ fortcom: Error: fftw3d.f90, line 414: This name does not have a type, and must have an explicit type. [FFTW_BACKWARD] FFTW_BACKWARD, FFTW_ESTIMATE) ---------------------------^ fortcom: Error: fftw3d.f90, line 430: Cannot open include file 'fftw3.f' include 'fftw3.f' ---------------^ fortcom: Error: fftw3d.f90, line 437: This name does not have a type, and must have an explicit type. [FFTW_FORWARD] FFTW_FORWARD, FFTW_EXHAUSTIVE) ---------------------------^ fortcom: Error: fftw3d.f90, line 437: This name does not have a type, and must have an explicit type. [FFTW_EXHAUSTIVE] FFTW_FORWARD, FFTW_EXHAUSTIVE) -----------------------------------------^ fortcom: Error: fftw3d.f90, line 441: This name does not have a type, and must have an explicit type. [FFTW_BACKWARD] FFTW_BACKWARD, FFTW_EXHAUSTIVE) ---------------------------^ fftw3d.f90(292): (col. 16) remark: LOOP WAS VECTORIZED. fftw3d.f90(307): (col. 16) remark: REVERSED LOOP WAS VECTORIZED. compilation aborted for fftw3d.f90 (code 1) make: *** [fftw3d.o] Error 1 |
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我使用你说的IFORT+MKL编译一下，出现错误如下： 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 /home/julian/fftw/lib/libfftw3.a -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o -L/opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread -L/opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread main.o: In function `MAIN__': main.f90:(.text+0x3914): undefined reference to `rdatab_' main.f90:(.text+0x1f89b): undefined reference to `rdatab_' main.f90:(.text+0x1fbbe): undefined reference to `rdatab_' main.f90:(.text+0x21f5b): undefined reference to `wforce_' main.f90:(.text+0x22942): undefined reference to `rdatab_' main.f90:(.text+0x3b8f8): undefined reference to `wforce_' main.f90:(.text+0x3c5c8): undefined reference to `wforce_' main.f90:(.text+0x3cac5): undefined reference to `wforce_' main.f90:(.text+0x3e4a6): undefined reference to `wforce_' main.f90:(.text+0x41c56): undefined reference to `wforce_' main.f90:(.text+0x42d7a): undefined reference to `reopen_' main.f90:(.text+0x43ef1): undefined reference to `reopen_' main.f90:(.text+0x44784): undefined reference to `wforce_' poscar.o: In function `poscar_mp_rd_poscar_head_': poscar.f90:(.text+0x648): undefined reference to `nitems_' poscar.f90:(.text+0xa8b): undefined reference to `nitems_' poscar.f90:(.text+0x107b): undefined reference to `nitems_' poscar.o: In function `poscar_mp_rd_poscar_': poscar.f90:(.text+0x15d4): undefined reference to `nitems_' poscar.o: In function `poscar_mp_outpos_trail_': poscar.f90:(.text+0x745e): undefined reference to `reopen_' pseudo.o: In function `pseudo_mp_rd_pseudo_': pseudo.f90:(.text+0x972): undefined reference to `length_' pseudo.o: In function `pseudo_mp_rdpars_': pseudo.f90:(.text+0x8294): undefined reference to `length_' nonlr.o: In function `nonlr_mp_lreal_compat_mode_': nonlr.f90:(.text+0x734): undefined reference to `rdatab_' charge.o: In function `gga_compat_mode_': charge.f90:(.text+0x498e): undefined reference to `rdatab_' constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_': constrmag.f90:(.text+0x200): undefined reference to `rdatab_' constrmag.f90:(.text+0x5a2): undefined reference to `rdatab_' constrmag.f90:(.text+0x976): undefined reference to `rdatab_' cl_shift.o:cl_shift.f90:(.text+0x1305b): more undefined references to `rdatab_' follow reader.o: In function `reader_': reader.f90:(.text+0x274): undefined reference to `strip_' reader.f90:(.text+0x36b): undefined reference to `rdatab_' reader.f90:(.text+0x4ff): undefined reference to `rdatab_' reader.f90:(.text+0x6bf): undefined reference to `rdatab_' reader.f90:(.text+0x74c): undefined reference to `strip_' reader.f90:(.text+0x75d): undefined reference to `lower_' reader.f90:(.text+0x8b6): undefined reference to `rdatab_' reader.f90:(.text+0x998): undefined reference to `strip_' reader.f90:(.text+0x9a9): undefined reference to `upper_' reader.f90:(.text+0xa95): undefined reference to `rdatab_' reader.f90:(.text+0xc26): undefined reference to `rdatab_' reader.f90:(.text+0xd10): undefined reference to `strip_' reader.f90:(.text+0xe25): undefined reference to `rdatab_' reader.f90:(.text+0xfbc): undefined reference to `rdatab_' reader.f90:(.text+0x1153): undefined reference to `rdatab_' reader.f90:(.text+0x12f4): undefined reference to `rdatab_' reader.f90:(.text+0x14b0): undefined reference to `rdatab_' reader.o:reader.f90:(.text+0x16e6): more undefined references to `rdatab_' follow reader.o: In function `reader_': reader.f90:(.text+0xac6b): undefined reference to `strip_' reader.f90:(.text+0xac7c): undefined reference to `upper_' reader.f90:(.text+0xae0b): undefined reference to `rdatab_' reader.f90:(.text+0xafce): undefined reference to `rdatab_' reader.f90:(.text+0xb165): undefined reference to `rdatab_' reader.f90:(.text+0xb34d): undefined reference to `rdatab_' reader.f90:(.text+0xb432): undefined reference to `rdatab_' reader.f90:(.text+0xb4b5): undefined reference to `strip_' reader.f90:(.text+0xb6c9): undefined reference to `rdatab_' writer.o: In function `writer_mp_writer_reader_': writer.f90:(.text+0x16c): undefined reference to `rdatab_' writer.f90:(.text+0x2fc): undefined reference to `rdatab_' tutor.o: In function `vtutor_': tutor.f90:(.text+0x8a): undefined reference to `strip_' fileio.o: In function `fileio_mp_readni_': fileio.f90:(.text+0xc754): undefined reference to `nitems_' fileio.f90:(.text+0xc7af): undefined reference to `subwrd_' fileio.f90:(.text+0xc7d7): undefined reference to `chkint_' fileio.f90:(.text+0xc85e): undefined reference to `strip_' fileio.o: In function `fileio_mp_readch_': fileio.f90:(.text+0xce19): undefined reference to `nitems_' fileio.f90:(.text+0xce8e): undefined reference to `subwrd_' fileio.f90:(.text+0xceb6): undefined reference to `chkint_' fileio.f90:(.text+0xcf44): undefined reference to `strip_' dipol.o: In function `mdipol_mp_field_reader_': dipol.f90:(.text+0x187): undefined reference to `rdatab_' electron.o: In function `elmin_': electron.f90:(.text+0x4445): undefined reference to `wforce_' electron.f90:(.text+0x5349): undefined reference to `rdatab_' electron.f90:(.text+0x6978): undefined reference to `wforce_' pardens.o: In function `pardens_mp_parchg_': pardens.f90:(.text+0x67a): undefined reference to `wforce_' pardens.f90:(.text+0xd98): undefined reference to `wforce_' pardens.f90:(.text+0x10ce): undefined reference to `clean_' pardens.f90:(.text+0x10da): undefined reference to `nxtfru_' pardens.f90:(.text+0x11c1): undefined reference to `clean_' pardens.f90:(.text+0x11ca): undefined reference to `nxtfru_' pardens.f90:(.text+0x1948): undefined reference to `nxtfru_' pardens.f90:(.text+0x1dda): undefined reference to `wforce_' pardens.f90:(.text+0x4fb0): undefined reference to `wforce_' pardens.f90:(.text+0x5185): undefined reference to `wforce_' pardens.f90:(.text+0x5235): undefined reference to `wforce_' pardens.o: In function `pardensparchg_mp_read_pard_': pardens.f90:(.text+0x5d94): undefined reference to `wforce_' pardens.f90:(.text+0x5fb3): undefined reference to `nxtfru_' pardens.f90:(.text+0x62f8): undefined reference to `rdatab_' pardens.f90:(.text+0x63fc): undefined reference to `rdatab_' pardens.f90:(.text+0x6842): undefined reference to `wforce_' pardens.f90:(.text+0x6935): undefined reference to `rdatab_' pardens.f90:(.text+0x70ac): undefined reference to `rdatab_' pardens.f90:(.text+0x75f3): undefined reference to `wforce_' pardens.f90:(.text+0x769a): undefined reference to `wforce_' pardens.f90:(.text+0x7737): undefined reference to `wforce_' pardens.f90:(.text+0x781a): undefined reference to `rdatab_' pardens.f90:(.text+0x7d19): undefined reference to `wforce_' pardens.f90:(.text+0x7df5): undefined reference to `rdatab_' pardens.f90:(.text+0x7eaa): undefined reference to `wforce_' pardens.f90:(.text+0x7f86): undefined reference to `rdatab_' pardens.f90:(.text+0x803b): undefined reference to `wforce_' pardens.f90:(.text+0x81c5): undefined reference to `rdatab_' pardens.f90:(.text+0x88df): undefined reference to `wforce_' pardens.f90:(.text+0x89d1): undefined reference to `rdatab_' pardens.f90:(.text+0x91df): undefined reference to `wforce_' pardens.o: In function `pardensparchg_mp_write_eigv_': pardens.f90:(.text+0xa6ae): undefined reference to `wforce_' paircorrection.o: In function `pair_correction_': paircorrection.f90:(.text+0x218): undefined reference to `rdatab_' optics.o: In function `calc_nabij_': optics.f90:(.text+0x111): undefined reference to `rdatab_' optics.f90:(.text+0x2db): undefined reference to `rdatab_' optics.f90:(.text+0x4f9): undefined reference to `rdatab_' optics.f90:(.text+0x6df): undefined reference to `rdatab_' elpol.o:elpol.f90:(.text+0x20f2): more undefined references to `rdatab_' follow make: *** [vasp] Error 1 |
18楼2012-04-10 20:47:12
zzy870720z
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2楼2012-04-01 16:56:26
3楼2012-04-01 17:37:23
emilyoyang
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4楼2012-04-01 18:17:52