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标题: 高斯优化结构遇到L502报错 [打印本页]

作者
Author: 不明白 时间: 2022-9-28 14:14
标题: 高斯优化结构遇到L502报错
结构优化在cam-b3lyp/6-31g*时可以正常结束，但加上scrf=(solvent=water,read)优化就会不收敛，请问各位老师这样该如何解决？

Leave Link  303 at Wed Sep 28 11:09:43 2022, MaxMem= 104857600 cpu:             20.4 elap:             0.5
(Enter /opt/g16/l401.exe)
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
Harris functional with IExCor=20419 and IRadAn=    5 diagonalized for initial guess.
HarFok:  IExCor=20419 AccDes= 0.00D+00 IRadAn=       5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
CalDSu:  requested number of processors reduced to:  17 ShMem 1 Linda.
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      wScrn=  0.000000 ICntrl=    500 IOpCl=  0 I1Cent= 200000004 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CoulSu:  requested number of processors reduced to:  21 ShMem 1 Linda.
CoulSu:  requested number of processors reduced to:  20 ShMem 1 Linda.
Harris En= -5897.73026928625
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link  401 at Wed Sep 28 11:10:16 2022, MaxMem= 104857600 cpu:          773.0 elap:             32.5
(Enter /opt/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS=  1040.
NGot= 104857600 LenX= 95197784 LenY= 90430112
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.

Cycle 1  Pass 1  IDiag  1:
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=T KAlg= 0 I1Cent=          0 FoldK=F
IRaf=       1 NMat=    1 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=F FulRan=T
      wScrn=  0.000000 ICntrl=    500 IOpCl=  0 I1Cent=          0 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
CoulSu:  requested number of processors reduced to:  23 ShMem 1 Linda.
CoulSu:  requested number of processors reduced to:  22 ShMem 1 Linda.
CoulSu:  requested number of processors reduced to:  17 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to:  17 ShMem 1 Linda.
Out-of-memory error in routine PCMQM2 (IEnd=    218472630 MxCore=    95197784)
Use %mem=218MW to provide the minimum amount of memory required to complete this step.
Error termination via Lnk1e in /opt/g16/l502.exe at Wed Sep 28 11:11:49 2022.
Job cpu time:    0 days  0 hours 53 minutes 26.8 seconds.
Elapsed time:    0 days  0 hours  2 minutes 21.7 seconds.
File lengths (MBytes):  RWF= 4313 Int=    0 D2E=    0 Chk=    2 Scr=    2

g16 job started: Wed Sep 28 11:09:27 CST 2022
g16 job finished: Wed Sep 28 11:11:51 CST 2022
Elapsed time: 144

作者
Author: chands 时间: 2022-9-28 14:15
Out-of-memory error in routine PCMQM2 (IEnd= 218472630 MxCore= 95197784)
Use %mem=218MW to provide the minimum amount of memory required to complete this step.

%mem不夠

作者
Author: 不明白 时间: 2022-9-28 14:18

chands 发表于 2022-9-28 14:15
Out-of-memory error in routine PCMQM2 (IEnd= 218472630 MxCore= 95197784)
Use %mem=218MW to ...

好的，老师，谢谢

作者
Author: 不明白 时间: 2022-9-28 14:37

不明白发表于 2022-9-28 14:18
好的，老师，谢谢

老师，我这边没有设置使用内存，默认是使用服务器的内存，应该不会出现内存不够的情况吧

作者
Author: sobereva 时间: 2022-9-28 14:44

不明白发表于 2022-9-28 14:37
老师，我这边没有设置使用内存，默认是使用服务器的内存，应该不会出现内存不够的情况吧

好好把此文看了
Gaussian的安装方法及运行时的相关问题
http://sobereva.com/439（http://bbs.keinsci.com/thread-10814-1-1.html）

作者
Author: 好多于 时间: 2022-9-28 15:20
如果没有记错，Gaussian默认内存为100MW，换算之后也就几百MB，稍微大点的体系就不够用了吧。输入文件加个%mem定义下内存就好了

作者
Author: zjxitcc 时间: 2022-9-28 15:32

不明白发表于 2022-9-28 14:37
老师，我这边没有设置使用内存，默认是使用服务器的内存，应该不会出现内存不够的情况吧

默认是使用服务器的内存：否，不是你想的那样。

作者
Author: 不明白 时间: 2022-9-28 15:44

sobereva 发表于 2022-9-28 14:44
好好把此文看了
Gaussian的安装方法及运行时的相关问题
http://sobereva.com/439（http://bbs.keinsci. ...

好的，谢谢老师

作者
Author: 不明白 时间: 2022-9-28 15:45

好多于发表于 2022-9-28 15:20
如果没有记错，Gaussian默认内存为100MW，换算之后也就几百MB，稍微大点的体系就不够用了吧。输入文件加个% ...

好的，谢谢老师

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