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weiyidan

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[求助] HSE天河2号运算出错，卡在了entering main looping 已有3人参与

在天河2号计算HSE出现错误，版本为5.3.2，用96核计算32个原子，错误如下
entering main loop
   N    E                   dE          d eps    ncg    rms       ort
yhrun: Job step aborted: Waiting up to 2 seconds for job step to finish.
yhrun: got SIGCONT
slurmd[cn10454]: *** STEP 3817928.0 CANCELLED AT 2016-12-10T15:14:10 ***
slurmd[cn10454]: *** JOB 3817928 CANCELLED AT 2016-12-10T15:14:10 ***
yhrun: forcing job termination
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
vasp             0000000000B72CE9  Unknown             Unknown  Unknown
vasp             0000000000B715BE  Unknown             Unknown  Unknown
vasp             0000000000B18C22  Unknown             Unknown  Unknown
vasp             0000000000AC65C3  Unknown             Unknown  Unknown
vasp             0000000000ACC269  Unknown             Unknown  Unknown
libpthread.so.0 000000392220F710  Unknown             Unknown  Unknown
vasp             00000000007A7AAE  Unknown             Unknown  Unknown
vasp             00000000007A0051  Unknown             Unknown  Unknown
vasp             00000000008B1ACC  Unknown             Unknown  Unknown
vasp             00000000008C3F38  Unknown             Unknown  Unknown
vasp             0000000000440BD3  Unknown             Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
vasp             0000000000B72CE9  Unknown             Unknown  Unknown
vasp             0000000000B715BE  Unknown             Unknown  Unknown
vasp             0000000000B18C22  Unknown             Unknown  Unknown
vasp             0000000000AC65C3  Unknown             Unknown  Unknown
vasp             0000000000ACC269  Unknown             Unknown  Unknown
libpthread.so.0 000000392220F710  Unknown             Unknown  Unknown
vasp             00000000007A7AAE  Unknown             Unknown  Unknown
vasp             00000000007A0051  Unknown             Unknown  Unknown
vasp             00000000008B1ACC  Unknown             Unknown  Unknown
vasp             00000000008C3F38  Unknown             Unknown  Unknown
vasp             0000000000440BD3  Unknown             Unknown  Unknown
vasp             000000000041A2A6  Unknown             Unknown  Unknown
libc.so.6       0000003921A1ED1D  Unknown             Unknown  Unknown
vasp             000000000041A199  Unknown             Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
vasp             0000000000B72CE9  Unknown             Unknown  Unknown
vasp             0000000000B715BE  Unknown             Unknown  Unknown
vasp             0000000000B18C22  Unknown             Unknown  Unknown
vasp             0000000000AC65C3  Unknown             Unknown  Unknown
vasp             0000000000ACC269  Unknown             Unknown  Unknown
libpthread.so.0 000000392220F710  Unknown             Unknown  Unknown
vasp             00000000007A7AAE  Unknown             Unknown  Unknown
vasp             00000000007A0051  Unknown             Unknown  Unknown
vasp             00000000008B1ACC  Unknown             Unknown  Unknown
vasp             00000000008C3F38  Unknown             Unknown  Unknown
vasp             0000000000440BD3  Unknown             Unknown  Unknown
forrtl: error (78): process killed (SIGTERM)
Image             PC             Routine          Line       Source
vasp             0000000000B72CE9  Unknown             Unknown  Unknown
vasp             0000000000B715BE  Unknown             Unknown  Unknown
vasp             0000000000B18C22  Unknown             Unknown  Unknown
vasp             0000000000AC65C3  Unknown             Unknown  Unknown
vasp             0000000000ACC269  Unknown             Unknown  Unknown
libpthread.so.0 000000392220F710  Unknown             Unknown  Unknown
vasp             0000000000551745  Unknown             Unknown  Unknown
vasp             00000000007A0179  Unknown             Unknown  Unknown
vasp             00000000008B1ACC  Unknown             Unknown  Unknown
vasp             00000000008C3F38  Unknown             Unknown  Unknown
vasp             0000000000440BD3  Unknown             Unknown  Unknown
vasp             000000000041A2A6  Unknown             Unknown  Unknown
libc.so.6       0000003921A1ED1D  Unknown             Unknown  Unknown
vasp             000000000041A199  Unknown             Unknown  Unknown
vasp             000000000041A2A6  Unknown             Unknown  Unknown
libc.so.6       0000003921A1ED1D  Unknown             Unknown  Unknown
vasp             000000000041A199  Unknown             Unknown  Unknown
vasp             000000000041A2A6  Unknown             Unknown  Unknown
libc.so.6       0000003921A1ED1D  Unknown             Unknown  Unknown
vasp             000000000041A199  Unknown             Unknown  Unknown
yhrun: error: cn10455: task 1: Exited with exit code 1

INCAR如下

SYSTEM = Si-Diamond
ISTART = 1
ICHARG = 2
EDIFF = 0.00001
EDIFFG = -0.001
ENCUT = 550
ENAUG = 800
LREAL = .TRUE.
LWAVE = .TRUE.
LCHARG = .TRUE.
NELM = 200
NSW = 0
IBRION = -1
LMAXMIX = 4
ISMEAR = 0
SIGMA = 0.1
NSIM = 4
IALGO = 48
ISYM = 0
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.4
ENCUTFOCK = L
AEXX = 0.25
ISIF = 2
LORBIT = 11

另外谁有模拟硅能带的好方法吗，麻烦给我推荐下

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