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[求助]
VASP计算中遇到的SIGSEGV, segmentation fault occurred错误
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鄙人VASP计算入门,用VASP作HSE06计算的时候,老是算着算着出错了,POSCAR 文件空了(对一个字符都没有了),错误提示:forrtl: severe (174): SIGSEGV, segmentation fault occurred 不懂什么意思,重新算也偶尔这样,然而与它一块计算的任务却可以计算完。 这是错误文件: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp-openmpi-blac 000000000161D781 Unknown Unknown Unknown vasp-openmpi-blac 000000000161BED7 Unknown Unknown Unknown libmpi_usempif08. 00002AAFE2AC2D32 Unknown Unknown Unknown .o 的文件里面 For optimal performance we recommend to set | | NCORE= 4 - approx SQRT( number of cores) | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NPAR=number of cores might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Do your own testing !!!! | | Unfortunately you need to use the default for GW and RPA calculations. | | (for HF NCORE is supported but not extensively tested yet) 求解答!感谢 |
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