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标题: 高斯计算自己停止了，没有找到停止的消息，求助该怎么办 [打印本页]

作者
Author: wzy 时间: 2019-10-21 16:56
标题: 高斯计算自己停止了，没有找到停止的消息，求助该怎么办
关键词： B3LYP/gen pseudo=read freq EmpiricalDispersion=GD3BJ counterpoise=2

CalDSu:  requested number of processors reduced to:  21 ShMem 1 Linda.
CoulSu:  requested number of processors reduced to:  23 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to:  21 ShMem 1 Linda.
CoulSu:  requested number of processors reduced to:  23 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to:  21 ShMem 1 Linda.
CoulSu:  requested number of processors reduced to:  23 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to:  21 ShMem 1 Linda.
CoulSu:  requested number of processors reduced to:  23 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to:  21 ShMem 1 Linda.
CoulSu:  requested number of processors reduced to:  23 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to:  21 ShMem 1 Linda.
CoulSu:  requested number of processors reduced to:  23 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to:  21 ShMem 1 Linda.
CoulSu:  requested number of processors reduced to:  23 ShMem 1 Linda.
                                                                                                   7150,2       Bot

作者
Author: wzy 时间: 2019-10-21 17:04
高斯计算log文件最后几行完全看不出什么信息怎么办

作者
Author: sobereva 时间: 2019-10-21 19:27
counterpoise根本不能和freq一起用
别随随便便把逻辑不相干的关键词弄到一起，否则最终只会白算
另外貌似你给的%mem也太少

作者
Author: wzy 时间: 2019-10-21 20:50
本帖最后由 wzy 于 2019-10-21 20:59 编辑

%nproc=32
%chk=1.chk
%mem=1GB
#p B3LYP/gen pseudo=read  EmpiricalDispersion=GD3BJ counterpoise=2
谢谢老师，那这样可以吧,那计算CP时有哪些关键词可以连用。

还有一个问题老师，分子优化会出现这样的情况，看不出什么信息，请问老师该怎么处理？
%nproc=32
%chk=CB7.chk
%mem=1GB
#p B3LYP/6-31G(d,p) opt=gdiis freq EmpiricalDispersion=GD3BJ

log文件最后的：
Cycle 4  Pass 1  IDiag  1:
RMSU=  3.50D-05 CP:  1.00D+00
E= -4212.67102372943    Delta-E=    -0.000017183822 Rises=F Damp=F
DIIS: error= 5.88D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -4212.67102372943    IErMin= 2 ErrMin= 5.88D-05
ErrMax= 5.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 3.78D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.380D+00 0.620D+00
Coeff:    0.380D+00 0.620D+00
Gap=    0.266 Goal= None Shift= 0.000
RMSDP=5.97D-06 MaxDP=1.19D-03 DE=-1.72D-05 OVMax= 1.02D-03

Cycle 5  Pass 1  IDiag  1:
RMSU=  5.94D-06 CP:  1.00D+00  9.89D-01
                                                                                                   713567,2    Bot

作者
Author: sobereva 时间: 2019-10-21 22:46

wzy 发表于 2019-10-21 20:50
%nproc=32
%chk=1.chk
%mem=1GB

counterpoise关键词不要与任何其它任务一起用，你懂CP方法的原理就知道联用是极其莫名其妙的事

Q：Gaussian任务没有报错，但是却停了怎么办？
A：有以下可能原因
1 巧合。尝试重算，或者尝试其它也能达到类似目的的关键词
2 Gaussian的bug。尝试尝试其它版本或其它平台的Gaussian
3 当前Gaussian版本和运行环境有兼容性问题。尝试其它版本或其它平台的Gaussian。对于Linux尝试装其它版本或其它发行版Linux再试，对于Windows把各种安全防护程序都关掉再试。也尝试指定不同的核数和内存使用量再试。或者换成其它机子

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