标题: 高斯优化一个体系出现了没见过的错误 [打印本页] 作者Author: biogon 时间: 2019-9-1 21:50 标题: 高斯优化一个体系出现了没见过的错误 用xtb预优化以后再用高斯进行优化发现在高斯一跑以后在第一轮SCF迭代完成后就莫名其妙L502错误，还没有具体错误信息，不知道有人遇到过没有，输出文件已经贴出来了 作者Author: bluewhale 时间: 2019-9-1 22:29
out后面:
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Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC:
LenV= 1725494 MaxCom= 0
Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC:
LenV= 1725494 MaxCom= 0
Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC:
LenV= 1725494 MaxCom= 0
Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC:
LenV= 1725494 MaxCom= 0
Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC:
LenV= 1725494 MaxCom= 0
Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC:
LenV= 1725494 MaxCom= 0
...作者Author: sobereva 时间: 2019-9-2 00:59
Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC:
明显这就是报错
把内存给大点作者Author: biogon 时间: 2019-9-2 19:30
sobereva 发表于 2019-9-2 00:59
Insufficient memory for a single shell combination in PrsMar called from Prism/PrismC:
明显这就是报 ...