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应助: 2 (幼儿园)
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帖子: 824
在线: 318.8小时
虫号: 1940713
注册: 2012-08-15

[求助] 运行错误求指导

-----------------------------------------------------------------------------
|                                                                            |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                            |
|    You have a (more or less) 'large supercell' and for larger cells    |
|    it might be more efficient to use real space projection operators    |
|    So try LREAL= Auto  in the INCAR file.                            |
|    Mind: If you want to do a very accurate calculations keep the       |
|    reciprocal projection scheme       (i.e. LREAL=.FALSE.)          |
|                                                                            |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(          2 )
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.913154921029E+03 0.91315E+03 -0.53707E+04 920 0.121E+03
DAV: 2 -0.122666294098E+03 -0.10358E+04 -0.99944E+03  1260 0.247E+02
DAV: 3 -0.283438413187E+03 -0.16077E+03 -0.15936E+03  1160 0.955E+01
DAV: 4 -0.292139206351E+03 -0.87008E+01 -0.86763E+01  1240 0.250E+01
DAV: 5 -0.292459875159E+03 -0.32067E+00 -0.32039E+00  1312 0.429E+00 0.335E+01
DAV: 6 -0.245699202624E+03 0.46761E+02 -0.18690E+02  1040 0.308E+01 0.948E+00
DAV: 7 -0.244828913868E+03 0.87029E+00 -0.11612E+01  1192 0.831E+00 0.573E+00
DAV: 8 -0.243949211399E+03 0.87970E+00 -0.25897E+00  1120 0.457E+00 0.133E+00
DAV: 9 -0.243877787624E+03 0.71424E-01 -0.35751E-01  1128 0.184E+00 0.803E-01
DAV:  10 -0.243869871045E+03 0.79166E-02 -0.19798E-01  1128 0.120E+00 0.442E-01
DAV:  11 -0.243872771551E+03 -0.29005E-02 -0.30800E-02  1056 0.571E-01 0.254E-01
DAV:  12 -0.243884975438E+03 -0.12204E-01 -0.25635E-02 992 0.391E-01 0.142E-01
DAV:  13 -0.243892019845E+03 -0.70444E-02 -0.43720E-03  1016 0.217E-01 0.730E-02
DAV:  14 -0.243895980226E+03 -0.39604E-02 -0.19591E-03  1008 0.143E-01 0.428E-02
DAV:  15 -0.243897195718E+03 -0.12155E-02 -0.39772E-04  1056 0.767E-02 0.193E-02
DAV:  16 -0.243897771309E+03 -0.57559E-03 -0.14071E-04  1032 0.472E-02 0.115E-02
DAV:  17 -0.243897932797E+03 -0.16149E-03 -0.20979E-05  1064 0.257E-02 0.715E-03
DAV:  18 -0.243897990779E+03 -0.57982E-04 -0.24712E-05  1088 0.181E-02 0.552E-03
DAV:  19 -0.243897991261E+03 -0.48170E-06 0.98824E-06  1168 0.982E-03
1 F= -.24389799E+03 E0= -.24389799E+03  d E =-.243898E+03
BRION: g(F)=  0.250E-04 g(S)=  0.258E-03
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.243898018990E+03 -0.28211E-04 -0.68796E-03  1040 0.283E-01 0.489E-02
DAV: 2 -0.243897965135E+03 0.53855E-04 -0.25164E-04  1040 0.484E-02 0.290E-02
DAV: 3 -0.243897926713E+03 0.38422E-04 -0.10206E-04  1128 0.326E-02 0.745E-03
DAV: 4 -0.243897925773E+03 0.93941E-06 -0.25801E-05  1096 0.150E-02 0.509E-03
DAV: 5 -0.243897923785E+03 0.19882E-05 -0.73552E-06  1008 0.698E-03 0.174E-03
DAV: 6 -0.243897923936E+03 -0.15067E-06 -0.39321E-06 600 0.363E-03
2 F= -.24389792E+03 E0= -.24389792E+03  d E =0.673250E-04
BRION: g(F)=  0.751E-04 g(S)=  0.577E-03 retain N=  1 mean eig= 0.47
eig: 0.468
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.243898071955E+03 -0.14817E-03 -0.43066E-03 992 0.219E-01 0.377E-02
DAV: 2 -0.243898050399E+03 0.21556E-04 -0.16981E-04  1056 0.395E-02 0.225E-02
DAV: 3 -0.243898038748E+03 0.11651E-04 -0.54864E-05  1064 0.221E-02 0.458E-03
DAV: 4 -0.243898038759E+03 -0.10592E-07 -0.91914E-06  1064 0.850E-03
3 F= -.24389804E+03 E0= -.24389804E+03  d E =-.114823E-03
BRION: g(F)=  0.778E-04 g(S)=  0.498E-04 retain N=  2 mean eig= 6.16
eig: 0.453 11.861
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.243898064768E+03 -0.26020E-04 -0.86760E-04 960 0.969E-02 0.108E-02
DAV: 2 -0.243898062080E+03 0.26881E-05 -0.30129E-05  1080 0.171E-02 0.776E-03
DAV: 3 -0.243898058602E+03 0.34782E-05 -0.73652E-06  1040 0.104E-02 0.156E-03
DAV: 4 -0.243898058659E+03 -0.56798E-07 0.80215E-07 664 0.415E-03
4 F= -.24389806E+03 E0= -.24389806E+03  d E =-.199002E-04
BRION: g(F)=  0.806E-05 g(S)=  0.424E-05 retain N=  2 mean eig= 0.37
eig: 0.369  0.369
reached required accuracy - stopping structural energy minimisation
writing wavefunctions
[djf-To-be-filled-by-O-E-M:17964] [[44100,1],0]-[[44100,0],0] mca_oob_tcp_msg_recv: readv failed: Connection timed out (110)
[djf-To-be-filled-by-O-E-M:17964] [[44100,1],0] routed:binomial: Connection to lifeline [[44100,0],0] lost
[djf-To-be-filled-by-O-E-M:17966] [[44100,1],2]-[[44100,0],0] mca_oob_tcp_msg_recv: readv failed: Connection timed out (110)
[djf-To-be-filled-by-O-E-M:17966] [[44100,1],2] routed:binomial: Connection to lifeline [[44100,0],0] lost
[djf-To-be-filled-by-O-E-M:17967] [[44100,1],3]-[[44100,0],0] mca_oob_tcp_msg_recv: readv failed: Connection timed out (110)
[djf-To-be-filled-by-O-E-M:17967] [[44100,1],3] routed:binomial: Connection to lifeline [[44100,0],0] lost
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
libc.so.6       00002B34EAC38343  Unknown             Unknown  Unknown
libmpi.so.1       00002B34E9D6A8F1  Unknown             Unknown  Unknown
libmpi.so.1       00002B34E9D6C9B4  Unknown             Unknown  Unknown
libmpi.so.1       00002B34E9D91001  Unknown             Unknown  Unknown
mca_grpcomm_bad.s  00002B34ED8E7495  Unknown             Unknown  Unknown
libmpi.so.1       00002B34E9CDFBEB  Unknown             Unknown  Unknown
libmpi_f77.so.1 00002B34E9A6FD69  Unknown             Unknown  Unknown
vaspmpi          0000000000475D31  Unknown             Unknown  Unknown
vaspmpi          000000000046E1AF  Unknown             Unknown  Unknown
vaspmpi          000000000042A2FC  Unknown             Unknown  Unknown
libc.so.6       00002B34EAB6576D  Unknown             Unknown  Unknown
vaspmpi          000000000042A1F9  Unknown             Unknown  Unknown
--------------------------------------------------------------------------
mpirun has exited due to process rank 2 with PID 17966 on
node djf-To-be-filled-by-O-E-M exiting improperly. There are two reasons this could occur:

1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.

2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"

This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).

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