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[求助]
运行错误 求指导
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----------------------------------------------------------------------------- | | | 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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2楼2014-01-12 14:09:09