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léon_WANG

木虫 (小有名气)

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虫号: 2458360
注册: 2013-05-10
专业: 凝聚态物性I:结构、力学和

[求助] 声子计算出错

救命啊，声子计算老出现这种错误，好像内存要求越来越大，怎么破
Phonon calculation: q-point 3 (of 9) (-0.200, 0.000, 0.000): 30976.48s
-------------------------------------------------------------------------------
Perturbation 1 (of 9): O    1 X at q=(-0.200, 0.000, 0.000):  30976.69s
  Parallel strategy changed for perturbation using 91 k-points
  Data is distributed by G-vector(1-way) and k-point(91-way) and band(1-way)
  +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
  |                                                    Memory       Disk |
  | Model and support data                            19.9 MB       0.0 MB |
  | DFPT phonon calculation requirements             161.4 MB       0.0 MB |
  |                                              ----------------------------- |
  | Approx. total storage required per process       181.3 MB       0.0 MB |
  |                                                                            |
  | Requirements will fluctuate during execution and may exceed these estimates |
  +-----------------------------------------------------------------------------+

Last known process information:
===============================
Name: castepexe.exe
State:  R (running)
SleepAVG:    35%
Tgid: 29116
Pid: 29116
PPid: 29109
TracerPid:    0
Uid: 1146 1146 1146 1146
Gid: 100    100    100    100
FDSize: 256
Groups: 100
VmPeak: 859680 kB
VmSize: 859656 kB
VmLck:    33608 kB
VmHWM: 449872 kB
VmRSS: 449872 kB
VmData: 389060 kB
VmStk:    2592 kB
VmExe:    96728 kB
VmLib:    9628 kB
VmPTE:    1640 kB
StaBrk: 15cbf000 kB
Brk: 2be53000 kB
StaStk: 7ffff9d50280 kB
Threads:       3
SigQ: 0/987136
SigPnd: 0000000000000000
ShdPnd: 0000000000000000
SigBlk: 0000000000000000
SigIgn: 0000000000000001
SigCgt: 00000001800046ae
CapInh: 0000000000000000
CapPrm: 0000000000000000
CapEff: 0000000000000000
Cpus_allowed: 00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000001
Mems_allowed: 00000000,000000ff

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