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haowenping

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[求助] vasp计算静态出现错误！

大家好，最近安装了一个64位系统的红帽，vasp的安装也是用64位编译器等的，已经装上了，算过大体系的bands，dos，scf，relax等等都没出错，但是若在计算静态的时候在里面计算ELF就会出现如下错误：希望各位大牛不理赐教，谢谢了，先！
错误如下：
distr:  one band on 1 nodes, 4 groups
vasp.5.2.2 15Apr09 complex
POSCAR found :  2 types and 2 ions
LDA part: xc-table for Pade appr. of Perdew
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    0.442192414319E+02 0.44219E+02 -0.41879E+03 200 0.836E+02
DAV: 2 -0.168132800452E+02 -0.61033E+02 -0.55109E+02 256 0.167E+02
DAV: 3 -0.194531987505E+02 -0.26399E+01 -0.26399E+01 272 0.473E+01
DAV: 4 -0.194815434722E+02 -0.28345E-01 -0.28345E-01 296 0.411E+00
DAV: 5 -0.194815511402E+02 -0.76681E-05 -0.76681E-05 280 0.859E-02 0.721E+00
DAV: 6 -0.178727150504E+02 0.16088E+01 -0.62453E+00 312 0.176E+01 0.267E+00
DAV: 7 -0.176753646807E+02 0.19735E+00 -0.20331E-01 312 0.388E+00 0.146E+00
DAV: 8 -0.175847396550E+02 0.90625E-01 -0.19418E-01 304 0.323E+00 0.260E-01
DAV: 9 -0.175750807331E+02 0.96589E-02 -0.45165E-03 304 0.561E-01 0.830E-02
DAV:  10 -0.175719160807E+02 0.31647E-02 -0.16994E-03 304 0.270E-01 0.824E-02
DAV:  11 -0.175715063732E+02 0.40971E-03 -0.17295E-03 208 0.239E-01 0.316E-02
DAV:  12 -0.175741389725E+02 -0.26326E-02 -0.57404E-04 256 0.129E-01 0.148E-02
DAV:  13 -0.175746013367E+02 -0.46236E-03 -0.10864E-04 232 0.562E-02 0.482E-03
DAV:  14 -0.175747658537E+02 -0.16452E-03 -0.37496E-05 216 0.274E-02 0.290E-03
DAV:  15 -0.175747666291E+02 -0.77543E-06 -0.76545E-07 264 0.700E-03
1 F= -.17574767E+02 E0= -.17574767E+02  d E =-.206693E-10
writing wavefunctions
[localhost:02553] *** Process received signal ***
[localhost:02553] Signal: Segmentation fault (11)
[localhost:02553] Signal code:  (128)
[localhost:02553] Failing at address: (nil)
[localhost:02553] [ 0] /lib64/tls/libpthread.so.0 [0x3ddb60c5b0]
[localhost:02553] [ 1] /opt/openmpi/lib/libopen-pal.so.0(_int_malloc+0x4b5) [0x2a97d8e085]
[localhost:02553] [ 2] /opt/openmpi/lib/libopen-pal.so.0(malloc+0x83) [0x2a97d8f1d3]
[localhost:02553] [ 3] /opt/openmpi//lib/openmpi/mca_coll_tuned.so(ompi_coll_tuned_allreduce_intra_recursivedoubling+0x88) [0x2a9ba4fcf8]
[localhost:02553] [ 4] /opt/openmpi//lib/openmpi/mca_coll_tuned.so(ompi_coll_tuned_allreduce_intra_dec_fixed+0x36) [0x2a9ba4e4a6]
[localhost:02553] [ 5] /opt/openmpi/lib/libmpi.so.0(PMPI_Allreduce+0x175) [0x2a97abf695]
[localhost:02553] [ 6] /opt/openmpi/lib/libmpi_f77.so.0(pmpi_allreduce+0xe9) [0x2a979656d9]
[localhost:02553] [ 7] vaspmpi(m_sum_d_+0xed) [0x47e9bd]
[localhost:02553] [ 8] vaspmpi(mrg_grid_rl_plane_+0x319) [0x505d09]
[localhost:02553] [ 9] vaspmpi(fileio_mp_outchg_+0x73e) [0x7f17fe]
[localhost:02553] [10] vaspmpi(MAIN__+0x3c02c) [0x46f7bc]
[localhost:02553] [11] vaspmpi(main+0x3c) [0x43377c]
[localhost:02553] [12] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x3ddad1c3fb]
[localhost:02553] [13] vaspmpi [0x4336aa]
[localhost:02553] *** End of error message ***
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
libpthread.so.0 0000003DDB60C5B0  Unknown             Unknown  Unknown
libopen-pal.so.0 0000002A97D71A04  Unknown             Unknown  Unknown
libmpi.so.0       0000002A97AABEC5  Unknown             Unknown  Unknown
mca_coll_tuned.so  0000002A9BA4FF9A  Unknown             Unknown  Unknown
mca_coll_tuned.so  0000002A9BA4E4A6  Unknown             Unknown  Unknown
libmpi.so.0       0000002A97ABF695  Unknown             Unknown  Unknown
libmpi_f77.so.0 0000002A979656D9  Unknown             Unknown  Unknown
vaspmpi          000000000047E9BD  Unknown             Unknown  Unknown
vaspmpi          0000000000505D09  Unknown             Unknown  Unknown
vaspmpi          00000000007F17FE  Unknown             Unknown  Unknown
vaspmpi          000000000046F7BC  Unknown             Unknown  Unknown
vaspmpi          000000000043377C  Unknown             Unknown  Unknown
libc.so.6       0000003DDAD1C3FB  Unknown             Unknown  Unknown
vaspmpi          00000000004336AA  Unknown             Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
libpthread.so.0 0000003DDB60C5B0  Unknown             Unknown  Unknown
mca_btl_sm.so    0000002A9B52A9A1  Unknown             Unknown  Unknown
mca_bml_r2.so    0000002A9B1F4252  Unknown             Unknown  Unknown
libopen-pal.so.0 0000002A97D71A3A  Unknown             Unknown  Unknown
libmpi.so.0       0000002A97AABEC5  Unknown             Unknown  Unknown
mca_coll_tuned.so  0000002A9BA4FF9A  Unknown             Unknown  Unknown
mca_coll_tuned.so  0000002A9BA4E4A6  Unknown             Unknown  Unknown
libmpi.so.0       0000002A97ABF695  Unknown             Unknown  Unknown
libmpi_f77.so.0 0000002A979656D9  Unknown             Unknown  Unknown
vaspmpi          000000000047E9BD  Unknown             Unknown  Unknown
vaspmpi          0000000000505D09  Unknown             Unknown  Unknown
vaspmpi          00000000007F17FE  Unknown             Unknown  Unknown
vaspmpi          000000000046F7BC  Unknown             Unknown  Unknown
vaspmpi          000000000043377C  Unknown             Unknown  Unknown
libc.so.6       0000003DDAD1C3FB  Unknown             Unknown  Unknown
vaspmpi          00000000004336AA  Unknown             Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
libpthread.so.0 0000003DDB60C5B0  Unknown             Unknown  Unknown
mca_btl_sm.so    0000002A9B52AC17  Unknown             Unknown  Unknown
mca_bml_r2.so    0000002A9B1F4252  Unknown             Unknown  Unknown
libopen-pal.so.0 0000002A97D71A3A  Unknown             Unknown  Unknown
libmpi.so.0       0000002A97AABEC5  Unknown             Unknown  Unknown
mca_coll_tuned.so  0000002A9BA4FF9A  Unknown             Unknown  Unknown
mca_coll_tuned.so  0000002A9BA4E4A6  Unknown             Unknown  Unknown
libmpi.so.0       0000002A97ABF695  Unknown             Unknown  Unknown
libmpi_f77.so.0 0000002A979656D9  Unknown             Unknown  Unknown
vaspmpi          000000000047E9BD  Unknown             Unknown  Unknown
vaspmpi          0000000000505D09  Unknown             Unknown  Unknown
vaspmpi          00000000007F17FE  Unknown             Unknown  Unknown
vaspmpi          000000000046F7BC  Unknown             Unknown  Unknown
vaspmpi          000000000043377C  Unknown             Unknown  Unknown
libc.so.6       0000003DDAD1C3FB  Unknown             Unknown  Unknown
vaspmpi          00000000004336AA  Unknown             Unknown  Unknown
mpirun noticed that job rank 0 with PID 2553 on node localhost.localdomain exited on signal 11 (Segmentation fault).
这到底是怎么回事，希望大家能多多帮忙啊~

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1楼 2011-07-18 09:57:55

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enola

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franch(金币+2): 谢谢回帖交流 2011-07-18 15:33:20

引用回帖:

Originally posted by haowenping at 2011-07-18 09:57:55:
大家好，最近安装了一个64位系统的红帽，vasp的安装也是用64位编译器等的，已经装上了，算过大体系的bands，dos，scf，relax等等都没出错，但是若在计算静态的时候在里面计算ELF就会出现如下错误：希望各位大牛不 ...

我也遇到过类似的问题，没解决掉，好像是segmentation fault，请大侠关注