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lsh1986914新虫 (小有名气)
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[求助]
vasp计算在进行静态计算时，出错。
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本人在用计算机单机计算静态的时候，发现了一个奇怪的错误。恳请哪位高手能够指点一下。 scf计算时INCAR文件中设置了电子局域函数ELEF=.T. 和电荷密度LCHARG=.T. 和 LWAVE=.T. LVTOT=.T. 输入命令运行，然后一直算到收敛，最后一次总能也进行了计算。然后就突然出错了。最后发现文件ELECAR中没有数据，而CHGCAR中数据完好。重复试了很多遍，结果都一样，然后在网上查了一下，说是要在运行之前加上ulimit -s unlimited 这个命令，试了一下，发现那样的问题依然存在，只不过ELECAR中确实有了数据，但是画出的图形明显不对，因为我用在学校集群上计算的正确结果比较了一下，发现里面的数据与集群上算的对不上。 现在确实是不知道该怎么办了，哪位高手知道？ 错误如下： distr: one band on 1 nodes, 4 groups vasp.5.2.2 15Apr09 complex POSCAR found : 1 types and 8 ions LDA part: xc-table for Ceperly-Alder, standard interpolation POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) reading WAVECAR entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.227428344546E+03 0.22743E+03 -0.10903E+04 864 0.866E+02 DAV: 2 -0.421720498054E+02 -0.26960E+03 -0.25243E+03 1256 0.211E+02 DAV: 3 -0.779240547668E+02 -0.35752E+02 -0.35494E+02 904 0.881E+01 DAV: 4 -0.789593115069E+02 -0.10353E+01 -0.10275E+01 976 0.187E+01 DAV: 5 -0.789970897650E+02 -0.37778E-01 -0.37680E-01 1072 0.331E+00 0.111E+01 DAV: 6 -0.753563317049E+02 0.36408E+01 -0.34296E+00 904 0.904E+00 0.586E+00 DAV: 7 -0.739653410792E+02 0.13910E+01 -0.41369E+00 1024 0.977E+00 0.103E+00 DAV: 8 -0.739362657268E+02 0.29075E-01 -0.99217E-02 1040 0.154E+00 0.160E-01 DAV: 9 -0.739273912855E+02 0.88744E-02 -0.68565E-03 896 0.372E-01 0.123E-01 DAV: 10 -0.739156206126E+02 0.11771E-01 -0.13914E-02 840 0.391E-01 0.695E-02 DAV: 11 -0.739147614279E+02 0.85918E-03 -0.55427E-03 808 0.329E-01 0.723E-02 DAV: 12 -0.739181538854E+02 -0.33925E-02 -0.21520E-03 768 0.259E-01 0.588E-02 DAV: 13 -0.739209887647E+02 -0.28349E-02 -0.16693E-03 720 0.206E-01 0.132E-02 DAV: 14 -0.739213629093E+02 -0.37414E-03 -0.23870E-04 688 0.733E-02 0.135E-02 DAV: 15 -0.739215243979E+02 -0.16149E-03 -0.25013E-05 536 0.267E-02 0.255E-03 DAV: 16 -0.739215730369E+02 -0.48639E-04 -0.83250E-06 536 0.126E-02 1 F= -.73921573E+02 E0= -.73921530E+02 d E =-.869050E-04 writing wavefunctions [localhost:13296] *** Process received signal *** [localhost:13296] Signal: Segmentation fault (11) [localhost:13296] Signal code: (128) [localhost:13296] Failing at address: (nil) [localhost:13296] [ 0] /lib64/tls/libpthread.so.0 [0x33ab50c5b0] [localhost:13296] [ 1] /opt/openmpi/lib/libopen-pal.so.0(_int_malloc+0x4b5) [0x2a97d8f085] [localhost:13296] [ 2] /opt/openmpi/lib/libopen-pal.so.0(malloc+0x83) [0x2a97d901d3] [localhost:13296] [ 3] /opt/openmpi/lib/openmpi/mca_coll_tuned.so(ompi_coll_tuned_allreduce_intra_ring+0x107) [0x2a9ba504b7] [localhost:13296] [ 4] /opt/openmpi/lib/openmpi/mca_coll_tuned.so(ompi_coll_tuned_allreduce_intra_dec_fixed+0x20) [0x2a9ba4e490] [localhost:13296] [ 5] /opt/openmpi/lib/libmpi.so.0(PMPI_Allreduce+0x175) [0x2a97abf695] [localhost:13296] [ 6] /opt/openmpi/lib/libmpi_f77.so.0(pmpi_allreduce+0xe9) [0x2a979666d9] [localhost:13296] [ 7] vaspmpi(m_sum_d_+0xed) [0x47af7d] [localhost:13296] [ 8] vaspmpi(mrg_grid_rl_plane_+0x319) [0x5022c9] [localhost:13296] [ 9] vaspmpi(fileio_mp_outchg_+0x73e) [0x785dae] [localhost:13296] [10] vaspmpi(MAIN__+0x3c02c) [0x46bd7c] [localhost:13296] [11] vaspmpi(main+0x3c) [0x42fd3c] [localhost:13296] [12] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x33aac1c3fb] [localhost:13296] [13] vaspmpi [0x42fc6a] [localhost:13296] *** End of error message *** forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source libpthread.so.0 00000033AB50C5B0 Unknown Unknown Unknown mca_btl_sm.so 0000002A9B52AA6E Unknown Unknown Unknown mca_bml_r2.so 0000002A9B1F4252 Unknown Unknown Unknown libopen-pal.so.0 0000002A97D72A3A Unknown Unknown Unknown mca_pml_ob1.so 0000002A9B0E80EA Unknown Unknown Unknown mca_coll_tuned.so 0000002A9BA505B8 Unknown Unknown Unknown mca_coll_tuned.so 0000002A9BA4E490 Unknown Unknown Unknown libmpi.so.0 0000002A97ABF695 Unknown Unknown Unknown libmpi_f77.so.0 0000002A979666D9 Unknown Unknown Unknown vaspmpi 000000000047AF7D Unknown Unknown Unknown vaspmpi 00000000005022C9 Unknown Unknown Unknown vaspmpi 0000000000785DAE Unknown Unknown Unknown vaspmpi 000000000046BD7C Unknown Unknown Unknown vaspmpi 000000000042FD3C Unknown Unknown Unknown libc.so.6 00000033AAC1C3FB Unknown Unknown Unknown vaspmpi 000000000042FC6A Unknown Unknown Unknown forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source libpthread.so.0 00000033AB50C5B0 Unknown Unknown Unknown libopen-pal.so.0 0000002A97D72A04 Unknown Unknown Unknown libmpi.so.0 0000002A97AAB9F9 Unknown Unknown Unknown mca_coll_tuned.so 0000002A9BA506F4 Unknown Unknown Unknown mca_coll_tuned.so 0000002A9BA4E490 Unknown Unknown Unknown libmpi.so.0 0000002A97ABF695 Unknown Unknown Unknown libmpi_f77.so.0 0000002A979666D9 Unknown Unknown Unknown vaspmpi 000000000047AF7D Unknown Unknown Unknown vaspmpi 00000000005022C9 Unknown Unknown Unknown vaspmpi 0000000000785DAE Unknown Unknown Unknown vaspmpi 000000000046BD7C Unknown Unknown Unknown vaspmpi 000000000042FD3C Unknown Unknown Unknown libc.so.6 00000033AAC1C3FB Unknown Unknown Unknown vaspmpi 000000000042FC6A Unknown Unknown Unknown forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source libpthread.so.0 00000033AB50C5B0 Unknown Unknown Unknown mca_btl_sm.so 0000002A9B52A946 Unknown Unknown Unknown mca_bml_r2.so 0000002A9B1F4252 Unknown Unknown Unknown libopen-pal.so.0 0000002A97D72A3A Unknown Unknown Unknown mca_pml_ob1.so 0000002A9B0E80EA Unknown Unknown Unknown mca_coll_tuned.so 0000002A9BA50664 Unknown Unknown Unknown mca_coll_tuned.so 0000002A9BA4E490 Unknown Unknown Unknown libmpi.so.0 0000002A97ABF695 Unknown Unknown Unknown libmpi_f77.so.0 0000002A979666D9 Unknown Unknown Unknown vaspmpi 000000000047AF7D Unknown Unknown Unknown vaspmpi 00000000005022C9 Unknown Unknown Unknown vaspmpi 0000000000785DAE Unknown Unknown Unknown vaspmpi 000000000046BD7C Unknown Unknown Unknown vaspmpi 000000000042FD3C Unknown Unknown Unknown libc.so.6 00000033AAC1C3FB Unknown Unknown Unknown vaspmpi 000000000042FC6A Unknown Unknown Unknown mpirun noticed that job rank 0 with PID 13296 on node localhost.localdomain exited on signal 11 (Segmentation fault). |
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2楼2011-07-05 21:00:07
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4楼2011-08-09 15:05:39
