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vasp编译后首次运行测试紧急求助！前十回复送红花。 已有5人参与
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背景描述： vasp.5.lib编译时有下面类似的提示： lapack_double.f(20733): remark #5140: Unrecognized directive CDIR$ NEXTSCALAR -------------------------^ lapack_atlas.f(12864): remark #5140: Unrecognized directive CDIR$ NEXTSCALAR -------------------------^ vasp.5.2编译没有error提示，仅找到2个warning和1个带Un的句子 mpif90 -FR -names lowercase -assume byterecl -O3 -c nonl.f90 nonl.f90(827): warning #7866: The statement following this DEC loop optimization directive must be an iterative do-stmt, a vector assignment, an OMP do-directive or a parallel-do-directive, or an OMP simd-directive or a do-simd-directive. !DIR$ IVDEP ------^ mpif90 -FR -names lowercase -assume byterecl -O3 -c hamil.f90 hamil.f90(1676): warning #7866: The statement following this DEC loop optimization directive must be an iterative do-stmt, a vector assignment, an OMP do-directive or a parallel-do-directive, or an OMP simd-directive or a do-simd-directive. !DIR$ IVDEP ------^ mpif90 -FR -names lowercase -assume byterecl -O3 -c pawsym.f90 pawsym.f90(476): remark #5140: Unrecognized directive !DIR$ NOPATTERN ---------------^ 首次运行测试采用了http://cms.mpi.univie.ac.at/vasp-workshop/例子1_1_O_atom，INCAR,KPOINTS,POSCAR,POTCAR文件如有需要请见附件。 运行后不对，结果如下： wxlcn0@wxlcn0-Lenovo-G470:~$ cd VASP/ wxlcn0@wxlcn0-Lenovo-G470:~/VASP$ cd 1_1_O_atom/ wxlcn0@wxlcn0-Lenovo-G470:~/VASP/1_1_O_atom$ /home/wxlcn0/VASP/vasp.5.2/vasp running on 1 nodes distr: one band on 1 nodes, 1 groups vasp.5.2.12 26May11 complex POSCAR found : 1 types and 1 ions LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 1 ) WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) Segmentation fault (core dumped) wxlcn0@wxlcn0-Lenovo-G470:~/VASP/1_1_O_atom$ |
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2015-05-19 22:02:06, 49.93 K
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送红花一朵 |
添加后运行结果，好像成了。谢谢！ wxlcn0@wxlcn0-Lenovo-G470:~/VASP/1_1_O_atom$ /home/wxlcn0/VASP/vasp.5.2/vasp running on 1 nodes distr: one band on 1 nodes, 1 groups vasp.5.2.12 26May11 complex POSCAR found : 1 types and 1 ions LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.391514862621E+02 0.39151E+02 -0.95950E+02 14 0.335E+02 DAV: 2 0.396046668858E+01 -0.35191E+02 -0.34364E+02 28 0.480E+01 DAV: 3 -0.155775329975E+00 -0.41162E+01 -0.39140E+01 14 0.377E+01 DAV: 4 -0.309608249701E+00 -0.15383E+00 -0.13972E+00 14 0.661E+00 DAV: 5 -0.312611118968E+00 -0.30029E-02 -0.29985E-02 28 0.915E-01 0.286E-01 DAV: 6 -0.312057077598E+00 0.55404E-03 -0.16715E-03 14 0.340E-01 0.142E-01 DAV: 7 -0.312119830529E+00 -0.62753E-04 -0.24176E-04 14 0.153E-01 1 F= -.31211983E+00 E0= -.15785751E+00 d E =-.308525E+00 writing wavefunctions wxlcn0@wxlcn0-Lenovo-G470:~/VASP/1_1_O_atom$ |
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