From owner-chemistry@ccl.net Fri Dec 31 17:59:01 2021 From: "Andrew DeYoung andrewdaviddeyoung*gmail.com" To: CCL Subject: CCL:G: Estimated job time in Gaussian Message-Id: <-54564-211231171446-8340-bQyAlpVbyXsqL7kQNznDfw|-|server.ccl.net> X-Original-From: "Andrew DeYoung" Date: Fri, 31 Dec 2021 17:14:32 -0500 Sent to CCL by: "Andrew DeYoung" [andrewdaviddeyoung\a/gmail.com] Hi, Does anyone know if it is possible for the Gaussian package to estimate the time remaining in a relatively pedestrian calculation (e.g., Opt Freq)? I'm not seeing a discussion of this in the documentation. I'm running Gaussian 2016 (G16). Thanks in advance for any insight you can provide, Andrew Andrew DeYoung, PhD Department of Chemistry Carnegie Mellon University andrewdaviddeyoung- -gmail.com From owner-chemistry@ccl.net Fri Dec 31 22:30:00 2021 From: "Igors Mihailovs igorsm_._cfi.lu.lv" To: CCL Subject: CCL:G: [CCL]Re: CCL:G: Estimated job time in Gaussian Message-Id: <-54565-211231211256-31242-TJjCMeq95SrxTDE3rSAUpg . server.ccl.net> X-Original-From: Igors Mihailovs Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=----AP45C1ACIFOC7JGD2FRXJZB72Y2SHC Date: Sat, 01 Jan 2022 04:12:37 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm]^[cfi.lu.lv] ------AP45C1ACIFOC7JGD2FRXJZB72Y2SHC Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hi and happy New year to You! With geometry optimization, it is almost impossible to predict how long wi= ll it take, Gaussian or no Gaussian=2E You _must_ check the convergence of = Your calculation by plotting Max Force, RMS Force, Max Displacement and RMS= Displacement against the step number=2E If it is going in cycles, choose t= he last relatively good geometry before the cycling starts (as close to con= vergence as possible)=2E I can send You a couple of scripts for both checking the convergence and e= xtracting the geometry (working in batch and/or interactively) but they are= for Linux (bash); although I thing Windows now has bash, too, as well as M= acOS=2E Best regards, Igors Mihailovs ISSP UL On 1 January 2022 00:14:32 EET, "Andrew DeYoung andrewdaviddeyoung*gmail= =2Ecom" wrote: > >Sent to CCL by: "Andrew DeYoung" [andrewdaviddeyoung\a/gmail=2Ecom] >Hi, > >Does anyone know if it is possible for the Gaussian package to estimate t= he=20 >time remaining in a relatively pedestrian calculation (e=2Eg=2E, Opt Freq= )? I'm=20 >not seeing a discussion of this in the documentation=2E I'm running Gaus= sian=20 >2016 (G16)=2E > >Thanks in advance for any insight you can provide, > >Andrew > >Andrew DeYoung, PhD >Department of Chemistry >Carnegie Mellon University >andrewdaviddeyoung###gmail=2Ecom > > > >-=3D This is automatically added to each message by the mailing script = =3D->the strange characters on the top line to the - - sign=2E You can also >look up the X-Original-From: line in the mail header=2E > >E-mail to subscribers: CHEMISTRY- -ccl=2Enet or use: > http://www=2Eccl=2Enet/cgi-bin/ccl/send_ccl_message > >E-mail to administrators: CHEMISTRY-REQUEST- -ccl=2Enet or use > http://www=2Eccl=2Enet/cgi-bin/ccl/send_ccl_message > >Subscribe/Unsubscribe:=20 > http://www=2Eccl=2Enet/chemistry/sub_unsub=2Eshtml > >Before posting, check wait time at: http://www=2Eccl=2Enet > >Job: http://www=2Eccl=2Enet/jobs=20 >Conferences: http://server=2Eccl=2Enet/chemistry/announcements/conference= s/ > >Search Messages: http://www=2Eccl=2Enet/chemistry/searchccl/index=2Eshtml > >If your mail bounces from CCL with 5=2E7=2E1 error, check: > http://www=2Eccl=2Enet/spammers=2Etxt > >RTFI: http://www=2Eccl=2Enet/chemistry/aboutccl/instructions/ > > --=20 Sent from my Android device with K-9 Mail=2E Please excuse my brevity=2E ------AP45C1ACIFOC7JGD2FRXJZB72Y2SHC Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hi and happy New year to You!

With geometry= optimization, it is almost impossible to predict how long will it take, Ga= ussian or no Gaussian=2E You _must_ check the convergence of Your calculati= on by plotting Max Force, RMS Force, Max Displacement and RMS Displacement = against the step number=2E If it is going in cycles, choose the last relati= vely good geometry before the cycling starts (as close to convergence as po= ssible)=2E

I can send You a couple of scripts for both checking the = convergence and extracting the geometry (working in batch and/or interactiv= ely) but they are for Linux (bash); although I thing Windows now has bash, = too, as well as MacOS=2E

Best regards,
Igors Mihailovs
ISSP UL=

On 1 January 2022 00:14:32 EET, "And= rew DeYoung andrewdaviddeyoung*gmail=2Ecom" <owner-chemistry- -ccl=2Enet&g= t; wrote:


Sent to CCL by: "Andrew  DeYoung" [=
andrewdaviddeyoung\a/gmail=2Ecom]
Hi,

Does anyone know if it is p=
ossible for the Gaussian package to estimate the 
time remaining in a re=
latively pedestrian calculation (e=2Eg=2E, Opt Freq)?  I'm 
not seeing a=
 discussion of this in the documentation=2E  I'm running Gaussian 
2016 =
(G16)=2E

Thanks in advance for any insight you can provide,

A=
ndrew

Andrew DeYoung, PhD
Department of Chemistry
Carnegie Mel=
lon University
andrewdaviddeyoung###gmail=2Ecom



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