Gaussian计算中出现的问题，停在某一步很久了

1848820738 · 发表于 Post on 2021-4-27 10:26:12

在gaussian优化结构的时候停在一步很长时间，作业显示仍在计算，不知道是什么原因，还望各位老师帮忙解决，以下是log输出文件的最后一部分，chk文件已经两天没有更新了

Error on total polarization charges =  0.06900
SCF Done:  E(RM062X) =  -3278.68563893    A.U. after 1 cycles
         NFock=  1  Conv=0.77D-08    -V/T= 2.0029
SMD-CDS (non-electrostatic) energy    (kcal/mol) =    -20.47
(included in total energy above)
DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
Range of M.O.s used for correlation:    1  1920
NBasis=  1941 NAE= 201 NBE= 201 NFC=    0 NFV=    0
NROrb= 1920 NOA= 201 NOB= 201 NVA=  1719 NVB=  1719

**** Warning!!: The largest alpha MO coefficient is  0.85445555D+02

PrsmSu:  requested number of processors reduced to: 3 ShMem 1 Linda.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 18 centers at a time, making 6 passes.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
NEqPCM:  Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383)
G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
      IDoAtm=11111111111111111111111111111111111111111111111111
      IDoAtm=11111111111111111111111111111111111111111111111111
      IDoAtm=11111
NEqPCM:  Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383)
      Differentiating once with respect to electric field.
            with respect to dipole field.
      Differentiating once with respect to nuclear coordinates.
CalDSu exits because no D1Ps are significant.
      There are 318 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=    3.
318 vectors produced by pass  0 Test12= 3.46D-13 1.00D-09 XBig12= 5.27D+02 9.04D+00.
AX will form 30 AO Fock derivatives at one time.
316 vectors produced by pass  1 Test12= 3.46D-13 1.00D-09 XBig12= 7.12D+01 1.13D+00.
315 vectors produced by pass  2 Test12= 3.46D-13 1.00D-09 XBig12= 1.64D+00 1.18D-01.
315 vectors produced by pass  3 Test12= 3.46D-13 1.00D-09 XBig12= 2.97D-02 1.23D-02.
315 vectors produced by pass  4 Test12= 3.46D-13 1.00D-09 XBig12= 2.81D-04 1.14D-03.
315 vectors produced by pass  5 Test12= 3.46D-13 1.00D-09 XBig12= 2.17D-06 8.33D-05.
247 vectors produced by pass  6 Test12= 3.46D-13 1.00D-09 XBig12= 1.22D-08 4.70D-06.
203 vectors produced by pass  7 Test12= 3.46D-13 1.00D-09 XBig12= 5.77D-11 3.57D-07.
190 vectors produced by pass  8 Test12= 3.46D-13 1.00D-09 XBig12= 3.54D-13 3.09D-08.
188 vectors produced by pass  9 Test12= 3.46D-13 1.00D-09 XBig12= 3.86D-13 1.82D-08.
180 vectors produced by pass 10 Test12= 3.46D-13 1.00D-09 XBig12= 5.76D-13 2.33D-08.
177 vectors produced by pass 11 Test12= 3.46D-13 1.00D-09 XBig12= 3.88D-13 1.77D-08.
173 vectors produced by pass 12 Test12= 3.46D-13 1.00D-09 XBig12= 3.91D-13 1.46D-08.
171 vectors produced by pass 13 Test12= 3.46D-13 1.00D-09 XBig12= 4.48D-13 1.61D-08.
171 vectors produced by pass 14 Test12= 3.46D-13 1.00D-09 XBig12= 4.96D-13 1.74D-08.
171 vectors produced by pass 15 Test12= 3.46D-13 1.00D-09 XBig12= 4.83D-13 1.60D-08.
170 vectors produced by pass 16 Test12= 3.46D-13 1.00D-09 XBig12= 5.13D-13 1.55D-08.
167 vectors produced by pass 17 Test12= 3.46D-13 1.00D-09 XBig12= 4.14D-13 1.28D-08.
161 vectors produced by pass 18 Test12= 3.46D-13 1.00D-09 XBig12= 4.22D-13 1.54D-08.
158 vectors produced by pass 19 Test12= 3.46D-13 1.00D-09 XBig12= 3.22D-13 1.27D-08.
158 vectors produced by pass 20 Test12= 3.46D-13 1.00D-09 XBig12= 3.86D-13 1.28D-08.
150 vectors produced by pass 21 Test12= 3.46D-13 1.00D-09 XBig12= 3.45D-13 1.60D-08.
146 vectors produced by pass 22 Test12= 3.46D-13 1.00D-09 XBig12= 2.69D-13 1.15D-08.
142 vectors produced by pass 23 Test12= 3.46D-13 1.00D-09 XBig12= 4.19D-13 1.31D-08.
139 vectors produced by pass 24 Test12= 3.46D-13 1.00D-09 XBig12= 2.62D-13 1.23D-08.
134 vectors produced by pass 25 Test12= 3.46D-13 1.00D-09 XBig12= 2.47D-13 1.05D-08.
119 vectors produced by pass 26 Test12= 3.46D-13 1.00D-09 XBig12= 2.16D-13 1.08D-08.
117 vectors produced by pass 27 Test12= 3.46D-13 1.00D-09 XBig12= 1.91D-13 8.42D-09.
117 vectors produced by pass 28 Test12= 3.46D-13 1.00D-09 XBig12= 1.86D-13 9.97D-09.
113 vectors produced by pass 29 Test12= 3.46D-13 1.00D-09 XBig12= 1.99D-13 8.78D-09.
109 vectors produced by pass 30 Test12= 3.46D-13 1.00D-09 XBig12= 1.55D-13 9.85D-09.
109 vectors produced by pass 31 Test12= 3.46D-13 1.00D-09 XBig12= 2.23D-13 1.10D-08.
101 vectors produced by pass 32 Test12= 3.46D-13 1.00D-09 XBig12= 1.02D-13 6.55D-09.
101 vectors produced by pass 33 Test12= 3.46D-13 1.00D-09 XBig12= 1.54D-13 7.94D-09.
100 vectors produced by pass 34 Test12= 3.46D-13 1.00D-09 XBig12= 1.57D-13 8.09D-09.
100 vectors produced by pass 35 Test12= 3.46D-13 1.00D-09 XBig12= 1.49D-13 7.78D-09.
100 vectors produced by pass 36 Test12= 3.46D-13 1.00D-09 XBig12= 1.19D-13 6.92D-09.
100 vectors produced by pass 37 Test12= 3.46D-13 1.00D-09 XBig12= 1.19D-13 6.20D-09.
100 vectors produced by pass 38 Test12= 3.46D-13 1.00D-09 XBig12= 1.20D-13 6.67D-09.
   97 vectors produced by pass 39 Test12= 3.46D-13 1.00D-09 XBig12= 1.25D-13 6.84D-09.
   90 vectors produced by pass 40 Test12= 3.46D-13 1.00D-09 XBig12= 1.30D-13 6.97D-09.
   86 vectors produced by pass 41 Test12= 3.46D-13 1.00D-09 XBig12= 7.46D-14 4.89D-09.
   86 vectors produced by pass 42 Test12= 3.46D-13 1.00D-09 XBig12= 9.00D-14 6.43D-09.
   82 vectors produced by pass 43 Test12= 3.46D-13 1.00D-09 XBig12= 8.52D-14 5.66D-09.
   80 vectors produced by pass 44 Test12= 3.46D-13 1.00D-09 XBig12= 6.56D-14 5.14D-09.
   80 vectors produced by pass 45 Test12= 3.46D-13 1.00D-09 XBig12= 1.03D-13 5.96D-09.
   73 vectors produced by pass 46 Test12= 3.46D-13 1.00D-09 XBig12= 5.56D-14 4.44D-09.
   73 vectors produced by pass 47 Test12= 3.46D-13 1.00D-09 XBig12= 6.72D-14 5.41D-09.
   72 vectors produced by pass 48 Test12= 3.46D-13 1.00D-09 XBig12= 6.43D-14 5.00D-09.
   72 vectors produced by pass 49 Test12= 3.46D-13 1.00D-09 XBig12= 7.65D-14 5.44D-09.
   67 vectors produced by pass 50 Test12= 3.46D-13 1.00D-09 XBig12= 6.80D-14 4.41D-09.
   67 vectors produced by pass 51 Test12= 3.46D-13 1.00D-09 XBig12= 5.75D-14 4.58D-09.
   67 vectors produced by pass 52 Test12= 3.46D-13 1.00D-09 XBig12= 5.11D-14 4.19D-09.
   65 vectors produced by pass 53 Test12= 3.46D-13 1.00D-09 XBig12= 6.27D-14 4.77D-09.
   65 vectors produced by pass 54 Test12= 3.46D-13 1.00D-09 XBig12= 8.51D-14 6.23D-09.
   64 vectors produced by pass 55 Test12= 3.46D-13 1.00D-09 XBig12= 7.13D-14 5.03D-09.
   64 vectors produced by pass 56 Test12= 3.46D-13 1.00D-09 XBig12= 5.63D-14 4.29D-09.
   64 vectors produced by pass 57 Test12= 3.46D-13 1.00D-09 XBig12= 7.66D-14 4.91D-09.
   64 vectors produced by pass 58 Test12= 3.46D-13 1.00D-09 XBig12= 6.09D-14 4.45D-09.

因为log文件限制大小，无法上传，只能粘贴一部分

snljty · 发表于 Post on 2021-4-27 11:49:17

你这不是几何优化，最后一步算频率呢，等着就行。

muyispurs · 发表于 Post on 2021-4-27 16:12:21

本帖最后由 muyispurs 于 2021-4-27 16:15 编辑

楼上正解，最近我也碰到这个，一开始也以为是算不下去了。这部分算完后，后面就快了，只是你这个次数也太多了。
      There are 309 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=    3.
309 vectors produced by pass  0 Test12= 4.28D-13 1.00D-09 XBig12= 2.43D+03 1.68D+01.
AX will form 39 AO Fock derivatives at one time.
309 vectors produced by pass  1 Test12= 4.28D-13 1.00D-09 XBig12= 4.01D+02 3.43D+00.
308 vectors produced by pass  2 Test12= 4.28D-13 1.00D-09 XBig12= 1.16D+01 3.61D-01.
306 vectors produced by pass  3 Test12= 4.28D-13 1.00D-09 XBig12= 1.10D-01 2.76D-02.
306 vectors produced by pass  4 Test12= 4.28D-13 1.00D-09 XBig12= 6.43D-04 1.23D-03.
306 vectors produced by pass  5 Test12= 4.28D-13 1.00D-09 XBig12= 2.97D-06 7.85D-05.
212 vectors produced by pass  6 Test12= 4.28D-13 1.00D-09 XBig12= 1.60D-08 3.65D-06.
   52 vectors produced by pass  7 Test12= 4.28D-13 1.00D-09 XBig12= 8.17D-11 2.58D-07.
   13 vectors produced by pass  8 Test12= 4.28D-13 1.00D-09 XBig12= 4.21D-13 2.66D-08.
   7 vectors produced by pass  9 Test12= 4.28D-13 1.00D-09 XBig12= 2.92D-15 2.62D-09.
   3 vectors produced by pass 10 Test12= 4.28D-13 1.00D-09 XBig12= 5.23D-16 1.09D-09.
   1 vectors produced by pass 11 Test12= 4.28D-13 1.00D-09 XBig12= 5.07D-16 1.15D-09.
InvSVY:  IOpt=1 It=  1 EMax= 5.68D-14

1848820738 · 发表于 Post on 2021-4-27 16:38:48

snljty 发表于 2021-4-27 11:49
你这不是几何优化，最后一步算频率呢，等着就行。

好的，谢谢啦，因为chk文件好久没变，我还以为是出问题了

1848820738 · 发表于 Post on 2021-4-27 16:39:47

muyispurs 发表于 2021-4-27 16:12
楼上正解，最近我也碰到这个，一开始也以为是算不下去了。这部分算完后，后面就快了，只是你这个次数也太多 ...

哦哦，谢谢，可能是我的基组设置问题

snljty · 发表于 Post on 2021-4-27 16:56:27

本帖最后由 snljty 于 2021-4-27 17:13 编辑

1848820738 发表于 2021-4-27 16:39
哦哦，谢谢，可能是我的基组设置问题

优化和频率计算没必要用太大的基组，可以参考卢老师博文
《浅谈为什么优化和振动分析不需要用大基组》
http://bbs.keinsci.com/thread-6600-1-1.html
如非必要不一定非用M06-2X优化，积分格点需求高，积分格点精度不够的时候势能面容易不平滑，而且计算量明显更大。
看卢老师博文
《谈谈量子化学研究中什么时候用B3LYP泛函优化几何结构是适当的》
http://bbs.keinsci.com/thread-17899-1-1.html
顺便，log文件再大，打个压缩包（比如xz格式，或者zip选最好），基本也在论坛允许范围内了。

1848820738 · 发表于 Post on 2021-4-27 17:09:49

snljty 发表于 2021-4-27 16:56
优化和频率计算没必要用太大的基组，可以参考卢老师博文
《浅谈为什么优化和振动分析不需要用大基组》
...

好的，谢谢，因为我在算体系吸附作用，老师给了一些资料，让我用的大基组，算起来特别慢，我也想换，但是老师坚持让我用。。。

wzkchem5 · 发表于 Post on 2021-4-27 18:57:33

1848820738 发表于 2021-4-27 17:09
好的，谢谢，因为我在算体系吸附作用，老师给了一些资料，让我用的大基组，算起来特别慢，我也想换，但是 ...

找一个和你的体系很像但是比你的体系小得多的体系，用小基组和大基组分别算一下，证明两者的差别可以忽略，然后以此为依据尝试说服你的导师

1848820738 · 发表于 Post on 2021-4-27 20:47:00

wzkchem5 发表于 2021-4-27 18:57
找一个和你的体系很像但是比你的体系小得多的体系，用小基组和大基组分别算一下，证明两者的差别可以忽略 ...

感谢，前面描述错了，基组还好，感觉主要是加了弥散算的慢

sobereva · 发表于 Post on 2021-4-27 23:49:13

1848820738 发表于 2021-4-27 20:47
感谢，前面描述错了，基组还好，感觉主要是加了弥散算的慢

所以说没有特别必要的时候不要在优化时候加弥散
几何优化用3-zeta档次基组不加弥散完全够了，对较大体系比2-zeta基组加弥散耗时还低

1848820738 · 发表于 Post on 2021-4-29 17:43:48

sobereva 发表于 2021-4-27 23:49
所以说没有特别必要的时候不要在优化时候加弥散
几何优化用3-zeta档次基组不加弥散完全够了，对较大体系 ...

谢谢sob老师，因为我要研究体系弱相互作用，看着量子化学中基组的选择中写着6-311+G**一般够用，导师让我用6-311++G**，算着就很慢

sobereva · 发表于 Post on 2021-4-29 17:46:02

1848820738 发表于 2021-4-29 17:43
谢谢sob老师，因为我要研究体系弱相互作用，看着量子化学中基组的选择中写着6-311+G**一般够用，导师让我 ...

别听你导师的
仔细看此文
谈谈弥散函数和“月份”基组
http://sobereva.com/119

1848820738 · 发表于 Post on 2021-4-29 17:56:31

sobereva 发表于 2021-4-29 17:46
别听你导师的
仔细看此文
谈谈弥散函数和“月份”基组

多谢sob老师

lw198 · 发表于 Post on 2021-5-1 04:54:48

这是在做frequency吧，如果长时间停在这里说明很大可能算不出来了。。我之前有在这个步骤持续算了九天还没有出来我就停掉了。freq一般两天出不来基本上就是出不来了。。。需要换基组或者换结构

zjxitcc · 发表于 Post on 2021-5-1 10:06:52

本帖最后由 zjxitcc 于 2021-5-1 10:11 编辑

lw198 发表于 2021-5-1 04:54
这是在做frequency吧，如果长时间停在这里说明很大可能算不出来了。。我之前有在这个步骤持续算了九天还没 ...

“freq一般两天出不来基本上就是出不来了” 并不是这样的，出现这种情况可能是CPHF难以收敛，或者体系过大，又或者给的内存过少。高斯是很成熟的量化软件，一般是不会随便就挂掉的（特别是linux下就更稳妥了）。如果由于机器配置不高，实在无法再增大内存，在合适的内存下多等几天总是能算出来的。另外，如果你之前算过的例子有波函数不稳定性，那基于它做freq无意义，自然也就不能拿这种例子来说明freq耗时长短。

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[新手求助] Gaussian计算中出现的问题，停在某一步很久了

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