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[求助]
VASP分子动力学出现RSPHER: internal ERROR该怎么解决 已有1人参与
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POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read prediction of wavefunctions initialized - no I/O entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.365608835258E+04 0.36561E+04 -0.26833E+05 2848 0.125E+03 DAV: 2 -0.622671635218E+03 -0.42788E+04 -0.41971E+04 3336 0.330E+02 DAV: 3 -0.933515682379E+03 -0.31084E+03 -0.30926E+03 3288 0.973E+01 DAV: 4 -0.939380228019E+03 -0.58645E+01 -0.58419E+01 3344 0.138E+01 DAV: 5 -0.939535507868E+03 -0.15528E+00 -0.15498E+00 3288 0.213E+00 0.636E+01 RMM: 6 -0.825246917834E+03 0.11429E+03 -0.48677E+02 2816 0.329E+01 0.180E+01 RMM: 7 -0.824463672703E+03 0.78325E+00 -0.20483E+01 2836 0.597E+00 0.121E+01 RMM: 8 -0.824360791538E+03 0.10288E+00 -0.29743E+00 2816 0.387E+00 0.196E+00 RMM: 9 -0.824321346048E+03 0.39445E-01 -0.39237E-01 2829 0.980E-01 0.813E-01 RMM: 10 -0.824364446851E+03 -0.43101E-01 -0.44559E-01 2819 0.956E-01 0.902E-01 RMM: 11 -0.824347315500E+03 0.17131E-01 -0.45609E-02 2827 0.367E-01 0.311E-01 RMM: 12 -0.824348395893E+03 -0.10804E-02 -0.31649E-02 2867 0.280E-01 0.174E-01 RMM: 13 -0.824347891989E+03 0.50390E-03 -0.40583E-03 2231 0.115E-01 1 T= NaN E= NaN F= -.82434789E+03 E0= -.82431594E+03 EK= NaN SP= 0.00E+00 SK= NaN bond charge predicted RSPHER: internal ERROR: 0 -47 98 -47 RSPHER: internal ERROR: 665943436 -47 1730041531 -47 RSPHER: internal ERROR: 1080458451 -47 1080261335 -47 RSPHER: internal ERROR: 105 -47 0 -47 RSPHER: internal ERROR: 37 -47 23 -47 RSPHER: internal ERROR: 0 -47 0 -47 RSPHER: internal ERROR: 45 -47 25 -47 RSPHER: internal ERROR: 0 -47 159 -47 RSPHER: internal ERROR: -389293845 -47 1062838446 -47 RSPHER: internal ERROR: 0 -47 0 -47 RSPHER: internal ERROR: 0 -47 0 -47 RSPHER: internal ERROR: 0 -47 0 -47 RSPHER: internal ERROR: 34 -47 0 -47 RSPHER: internal ERROR: -2031472047 -47 1949958143 -47 RSPHER: internal ERROR: -389293845 -47 1062838446 -47 RSPHER: internal ERROR: 30 -47 0 -47 RSPHER: internal ERROR: 1 -47 1 -47 RSPHER: internal ERROR: 14 -47 9 -47 RSPHER: internal ERROR: 0 -47 0 -47 RSPHER: internal ERROR: 48 -47 25 -47 RSPHER: internal ERROR: 49 -47 25 -47 RSPHER: internal ERROR: 2 -47 1 -47 RSPHER: internal ERROR: 13 -47 34 -47 RSPHER: internal ERROR: 0 -47 0 -47 RSPHER: internal ERROR: 7 -47 1 -47 RSPHER: internal ERROR: 20 -47 47 -47 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp_std 0000000001511451 Unknown Unknown Unknown vasp_std 000000000150FBA7 Unknown Unknown Unknown libmpi_usempif08. 00002B82E3169772 Unknown Unknown Unknown libmpi_usempif08. 00002B82E31695C6 Unknown Unknown Unknown libmpi_usempif08. 00002B82E3157E1C Unknown Unknown Unknown libmpi_usempif08. 00002B82E3138F68 Unknown Unknown Unknown libpthread.so.0 00000032FE40F7E0 Unknown Unknown Unknown vasp_std 00000000005FC441 Unknown Unknown Unknown vasp_std 00000000005E6952 Unknown Unknown Unknown vasp_std 000000000147F744 Unknown Unknown Unknown vasp_std 0000000000407A8E Unknown Unknown Unknown libc.so.6 00000032FE01ED1D Unknown Unknown Unknown vasp_std 0000000000407999 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp_std 0000000001511451 Unknown Unknown Unknown vasp_std 000000000150FBA7 Unknown Unknown Unknown libmpi_usempif08. 00002B30A9343772 Unknown Unknown Unknown libmpi_usempif08. 00002B30A93435C6 Unknown Unknown Unknown libmpi_usempif08. 00002B30A9331E1C Unknown Unknown Unknown libmpi_usempif08. 00002B30A9312F68 Unknown Unknown Unknown libpthread.so.0 00000032FE40F7E0 Unknown Unknown Unknown vasp_std 00000000005FC441 Unknown Unknown Unknown vasp_std 00000000005E6952 Unknown Unknown Unknown vasp_std 000000000147F744 Unknown Unknown Unknown vasp_std 0000000000407A8E Unknown Unknown Unknown libc.so.6 00000032FE01ED1D Unknown Unknown Unknown vasp_std 0000000000407999 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp_std 0000000001511451 Unknown Unknown Unknown vasp_std 000000000150FBA7 Unknown Unknown Unknown libmpi_usempif08. 00002AD6621D5772 Unknown Unknown Unknown libmpi_usempif08. 00002AD6621D55C6 Unknown Unknown Unknown libmpi_usempif08. 00002AD6621C3E1C Unknown Unknown Unknown libmpi_usempif08. 00002AD6621A4F68 Unknown Unknown Unknown libpthread.so.0 00000032FE40F7E0 Unknown Unknown Unknown vasp_std 00000000005FC441 Unknown Unknown Unknown vasp_std 00000000005E6952 Unknown Unknown Unknown vasp_std 000000000147F744 Unknown Unknown Unknown vasp_std 0000000000407A8E Unknown Unknown Unknown libc.so.6 00000032FE01ED1D Unknown Unknown Unknown vasp_std 0000000000407999 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp_std 0000000001511451 Unknown Unknown Unknown vasp_std 000000000150FBA7 Unknown Unknown Unknown libmpi_usempif08. 00002AADA7292772 Unknown Unknown Unknown libmpi_usempif08. 00002AADA72925C6 Unknown Unknown Unknown libmpi_usempif08. 00002AADA7280E1C Unknown Unknown Unknown libmpi_usempif08. 00002AADA7261F68 Unknown Unknown Unknown libpthread.so.0 00000032FE40F7E0 Unknown Unknown Unknown vasp_std 00000000005FC441 Unknown Unknown Unknown vasp_std 00000000005E6952 Unknown Unknown Unknown vasp_std 000000000147F744 Unknown Unknown Unknown vasp_std 0000000000407A8E Unknown Unknown Unknown libc.so.6 00000032FE01ED1D Unknown Unknown Unknown vasp_std 0000000000407999 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp_std 0000000001511451 Unknown Unknown Unknown vasp_std 000000000150FBA7 Unknown Unknown Unknown libmpi_usempif08. 00002AF475D35772 Unknown Unknown Unknown libmpi_usempif08. 00002AF475D355C6 Unknown Unknown Unknown libmpi_usempif08. 00002AF475D23E1C Unknown Unknown Unknown libmpi_usempif08. 00002AF475D04F68 Unknown Unknown Unknown libpthread.so.0 00000032FE40F7E0 Unknown Unknown Unknown vasp_std 00000000005FC441 Unknown Unknown Unknown vasp_std 00000000005E6952 Unknown Unknown Unknown vasp_std 000000000147F744 Unknown Unknown Unknown vasp_std 0000000000407A8E Unknown Unknown Unknown libc.so.6 00000032FE01ED1D Unknown Unknown Unknown vasp_std 0000000000407999 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp_std 0000000001511451 Unknown Unknown Unknown vasp_std 000000000150FBA7 Unknown Unknown Unknown libmpi_usempif08. 00002B084D16C772 Unknown Unknown Unknown libmpi_usempif08. 00002B084D16C5C6 Unknown Unknown Unknown libmpi_usempif08. 00002B084D15AE1C Unknown Unknown Unknown libmpi_usempif08. 00002B084D13BF68 Unknown Unknown Unknown libpthread.so.0 00000032FE40F7E0 Unknown Unknown Unknown vasp_std 00000000005FC441 Unknown Unknown Unknown vasp_std 00000000005E6952 Unknown Unknown Unknown vasp_std 000000000147F744 Unknown Unknown Unknown vasp_std 0000000000407A8E Unknown Unknown Unknown libc.so.6 00000032FE01ED1D Unknown Unknown Unknown vasp_std 0000000000407999 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp_std 0000000001511451 Unknown Unknown Unknown vasp_std 000000000150FBA7 Unknown Unknown Unknown libmpi_usempif08. 00002B7B5EA7E772 Unknown Unknown Unknown libmpi_usempif08. 00002B7B5EA7E5C6 Unknown Unknown Unknown libmpi_usempif08. 00002B7B5EA6CE1C Unknown Unknown Unknown libmpi_usempif08. 00002B7B5EA4DF68 Unknown Unknown Unknown libpthread.so.0 00000032FE40F7E0 Unknown Unknown Unknown vasp_std 00000000005FC441 Unknown Unknown Unknown vasp_std 00000000005E6952 Unknown Unknown Unknown vasp_std 000000000147F744 Unknown Unknown Unknown vasp_std 0000000000407A8E Unknown Unknown Unknown libc.so.6 00000032FE01ED1D Unknown Unknown Unknown vasp_std 0000000000407999 Unknown Unknown Unknown ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted. ------------------------------------------------------- [warn] Epoll ADD(4) on fd 180 failed. Old events were 0; read change was 0 (none); write change was 1 (add): Bad file descriptor [warn] Epoll ADD(4) on fd 127 failed. Old events were 0; read change was 0 (none); write change was 1 (add): Bad file descriptor [warn] Epoll ADD(4) on fd 212 failed. Old events were 0; read change was 0 (none); write change was 1 (add): Bad file descriptor [warn] Epoll ADD(4) on fd 107 failed. Old events were 0; read change was 0 (none); write change was 1 (add): Bad file descriptor [warn] Epoll ADD(4) on fd 222 failed. Old events were 0; read change was 0 (none); write change was 1 (add): Bad file descriptor -------------------------------------------------------------------------- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[865,1],0] Exit code: 174 -------------------------------------------------------------------------- |
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INCAR如下： NPAR = 4 ENCUT = 400 ISTART = 0 ICHARG = 2 NELM= 100 NELMIN = 8 EDIFF = 1E-3 EDIFFG = -0.2 NSW = 3000 IBRION = 0 POTIM = 2 GGA = PE ISMEAR = 0 SIGMA = 0.10 LCHARG = .FALSE. LWAVE = .FALSE. PREC = Normal LREAL = Auto ISYM = 0 ISIF = 0 TEBEG = 600 TEEND = 600 SMASS = 1 ALGO = Fast NBLOCK = 1 KBLOCK = 50 |
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