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心若相依1043新虫 (初入文坛)
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[求助]
VASP计算γ-Al2O3的slab模型，出现如下错误该如何解决呢？
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VASP计算γ-Al2O3的slab模型，提示如下错误有什么解决办法呢？ mpirun has exited due to process rank 7 with PID 11107 on node yw1112 exiting improperly. There are two reasons this could occur: 1. this process did not call "init" before exiting, but others in the job did. This can cause a job to hang indefinitely while it waits for all processes to call "init". By rule, if one process calls "init", then ALL processes must call "init" prior to termination. 2. this process called "init", but exited without calling "finalize". By rule, all processes that call "init" MUST call "finalize" prior to exiting or it will be considered an "abnormal termination" This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). INCAR如下： SYSTEM = g-Al2O3-bulk ISTART = 0 ICHARG = 2 PREC = Normal LREAL = .F. IBRION = 2 ISIF = 2 NSW = 100 POTIM = 0.5 EDIFFG = -0.05 ENCUT = 450 NELM = 100 EDIFF = 0.1E-03 LCHARG = .FALSE. LWAVE =.F. ISMEAR = 0 SIGMA = 0.2 ALGO = Fast LDIPOL = .TRUE. IDIPOL = 3 |
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2楼2017-11-08 08:06:50