利用CASTEP计算声子谱的过程中,异常中断,报的错误如下:
Error: magres_apply_green_function_s2: not converged
Current trace stack:
magres_apply_green_function_s2
secondd_phonon_scf_solve
secondd_lr_phonon_perturbation
phonon_linear_response
phonon_dynamical_matrix
phonon_calculate_std_kpoints
phonon_calculate
castep
Error: magres_apply_green_function_s2: not converged
Current trace stack:
magres_apply_green_function_s2
secondd_phonon_scf_solve
secondd_lr_phonon_perturbation
phonon_linear_response
phonon_dynamical_matrix
phonon_calculate_std_kpoints
phonon_calculate
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8
Last known process information:
===============================
Name: castepexe.exe
State: R (running)
Tgid: 11871
Ngid: 0
Pid: 11871
PPid: 11867
TracerPid: 0
Uid: 502 502 502 502
Gid: 502 502 502 502
FDSize: 64
Groups: 502
VmPeak: 788272 kB
VmSize: 788260 kB
VmLck: 0 kB
VmPin: 0 kB
VmHWM: 566176 kB
VmRSS: 566176 kB
VmData: 407132 kB
VmStk: 616 kB
VmExe: 96728 kB
VmLib: 9624 kB
VmPTE: 1532 kB
VmPMD: 16 kB
VmSwap: 0 kB
Threads: 1
SigQ: 0/257673
SigPnd: 0000000000000000
ShdPnd: 0000000000000000
SigBlk: 0000000000000000
SigIgn: 0000000000000000
SigCgt: 00000001800046ae
CapInh: 0000000000000000
CapPrm: 0000000000000000
CapEff: 0000000000000000
CapBnd: 0000003fffffffff
Cpus_allowed: 000001
Cpus_allowed_list: 0
Mems_allowed: 00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000003
Mems_allowed_list: 0-1
voluntary_ctxt_switches: 126077
nonvoluntary_ctxt_switches: 1467365
请有经验的前辈帮忙看看是什么原因,不胜感激 |