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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
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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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