Hi all,
I find the use of the word 'restart' with respect to the Gaussian documentation to be a little vague. I have performed an IRC calculation (reverse) for 20 steps without reaching a minimum (the product). I suspect I am only a few steps away. How do I 'continue' for an additional 20 steps?
Using GView I tried:
%chk=IRC_1_1_rev.chk
# irc=(restart,reverse,maxpoints=40,recalc=5,calcfc) rwb97xd/6-31+g(d) scrf=check guess=tcheck geom=(allcheck) genchk
But this results in the following error:
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
Restoring state from the checkpoint file "IRC_1_1_rev.chk".
Title: Title Card Required
Route: # irc=(reverse,maxpoints=20,recalc=5,calcfc) rwb97xd/6-31+g(d) scrf=chec
k guess=tcheck geom=(allcheck) genchk
------------------------------------------------------------------------
INPUT DATA FOR L123
------------------------------------------------------------------------
GENERAL PARAMETERS:
Rxn path following direction = Reverse
Maximum points per path = 40
Step size = 0.116 sqrt(amu)*bohr
Integration scheme = HPC
Redo corrector integration= Yes
DWI Weight Power = 2
DWI will use Hessian update vectors when possible.
Max correction cycles = 20
Initial Hessian = CalcFC
Hessian evaluation = Every 5 predictor steps
Hessian updating method = Bofill
------------------------------------------------------------------------
RESTARTING THE IRC JOB
Error in corrector energy = -0.0000357145
Magnitude of corrector gradient = 0.0279347254
Magnitude of analytic gradient = 0.0259326303
Magnitude of difference = 0.0038401131
Angle between gradients (degrees)= 6.9801
NTrRo=3 is not 5 or 6.
Error termination via Lnk1e in /shared/ucl/apps/Gaussian/G09_C01_L/g09/l123.exe at Sun Jul 26 18:15:35 2015.
Job cpu time: 0 days 0 hours 0 minutes 0.2 seconds.
File lengths
Notice how the route section in the input file (top of this message) is different to the log file, as though they input file route section has been completely ignore.
(MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 38 Scr= 1
Any ideas?
Thanks
My answer is just a guess, which is based on the final message before the Gaussian error.
You get the message: NTrRo=3 is not 5 or 6.
To my understanding, it means that for some reason Gaussian is considering that the number of translations + rotations of your system is 3 when it should 5 or 6 for linear or non-linear molecules, respectively.
Thanks Antonio, that sounds about right. For some reason Gaussian isn't letting me continue (Restart, what a horrible term) the calculations once either the wall time on the cluster runs out or I run out of steps. From the looks it the IRC path in GView, I was only a few steps away from hitting the product minimum. I took the last step and re-opt.
In future I will make sure I set the max steps to something like 200 just to make sure.
Thanks
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