高斯优化一个体系出现了没见过的错误

biogon · 发表于 Post on 2019-9-1 21:50:38

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

bluewhale · 发表于 Post on 2019-9-1 22:29:17

out后面:
...
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
...

sobereva · 发表于 Post on 2019-9-2 00:59:55

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

biogon · 发表于 Post on 2019-9-2 19:30:59

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 ...

啊，发现了，昨晚脑子糊涂了

lanl2dz · 发表于 Post on 2022-1-19 11:14:41

学会了

		自动登录 Automatic login	找回密码 Forget password
密码 Password			注册 Register

[Gaussian/gview] 高斯优化一个体系出现了没见过的错误

浏览过的版块