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lsh1986914新蟲 (小有名氣)
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[求助]
vasp計算在進(jìn)行靜態(tài)計算時，出錯。
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本人在用計算機單機計算靜態(tài)的時候，發(fā)現(xiàn)了一個奇怪的錯誤。懇請哪位高手能夠指點一下。 scf計算時INCAR文件中設(shè)置了電子局域函數(shù)ELEF=.T. 和電荷密度LCHARG=.T. 和 LWAVE=.T. LVTOT=.T. 輸入命令運行，然后一直算到收斂，最后一次總能也進(jìn)行了計算。然后就突然出錯了。最后發(fā)現(xiàn)文件ELECAR中沒有數(shù)據(jù)，而CHGCAR中數(shù)據(jù)完好。重復(fù)試了很多遍，結(jié)果都一樣，然后在網(wǎng)上查了一下，說是要在運行之前加上ulimit -s unlimited 這個命令，試了一下，發(fā)現(xiàn)那樣的問題依然存在，只不過ELECAR中確實有了數(shù)據(jù)，但是畫出的圖形明顯不對，因為我用在學(xué)校集群上計算的正確結(jié)果比較了一下，發(fā)現(xiàn)里面的數(shù)據(jù)與集群上算的對不上。 現(xiàn)在確實是不知道該怎么辦了，哪位高手知道？ 錯誤如下： 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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haowenping
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4樓2011-08-09 15:05:39
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