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lastfreedom木虫 (小有名气)
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[求助]
请教大家，为什么FFT planing... 然后计算退出？
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如下的输出结果,不知道是不是因为内存不够的原因，FFT这步过不去，体系算的时候加了soc，K-mesh9*9*1，麻烦大家了 Job starts at Mon Nov 21 21:53:10 CST 2011 running on 16 nodes distr: one band on 1 nodes, 16 groups vasp.5.2.2 15Apr09 complex POSCAR found : 1 types and 31 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 ) -------------------------------------------------------------------------- mpirun noticed that process rank 4 with PID 22780 on node node8 exited on signal 9 (Killed). -------------------------------------------------------------------------- 2 total processes killed (some possibly by mpirun during cleanup) Job ends at Mon Nov 21 23:17:21 CST 2011 ~ 这个是OUTCAR最后的几行： k-point 79 : -.3333-.11110.0000 plane waves: 265930 k-point 80 : -.2222-.11110.0000 plane waves: 266036 k-point 81 : -.1111-.11110.0000 plane waves: 265954 maximum and minimum number of plane-waves per node : 266088 265862 maximum number of plane-waves: 266088 maximal index in each direction: IXMAX= 31 IYMAX= 31 IZMAX= 38 IXMIN=-31 IYMIN=-31 IZMIN=-38 WARNING: aliasing errors must be expected set NGX to 126 to avoid them WARNING: aliasing errors must be expected set NGY to 126 to avoid them WARNING: aliasing errors must be expected set NGZ to 154 to avoid them aliasing errors are usually negligible using standard VASP settings and one can safely disregard these warnings serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) |
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lastfreedom
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3楼2011-11-23 08:57:31
liliangfang
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2楼2011-11-22 09:39:36