Re: ffTK torsion scan convergence using Gaussian.

From: Dipak Balasaheb Sanap (dipakbs_at_udel.edu)
Date: Tue Nov 13 2018 - 20:14:40 CST

Really appreciate the help. Because I will be using ffTK intensively I just
wanna understand this error better. In case, later if possible, guidance on
corretion to the rerun error would be great. I can provide more
information/files if you need it. Thank you very much

On Tue, 13 Nov 2018, 9:07 p.m. Dipak Balasaheb Sanap <dipakbs_at_udel.edu
wrote:

> Hi, thank you for the suggestion. I did load the visualise the log file
> using QMTools. It looks fine.
>
> I am not understanding while the rerun from the checkpoint file dosent
> start. As mentioned above, it gives me an error like "ONIOM results not
> found on unit 2."
>
> Do you have any suggestion to restart the run, I just want to give it a
> shot. Thanks.
>
>
> On Tue, 13 Nov 2018, 8:56 p.m. Gumbart, James C <
> gumbart_at_physics.gatech.edu wrote:
>
>> I would guess that it’s a high-energy state, which means you don’t
>> actually need to scan it. FFTK is set to ignore energies above 10 kcal/mol
>> by default anyway. But definitely load the log file and check.
>>
>> Best,
>> JC
>>
>> > On Nov 12, 2018, at 7:08 PM, Dipak Balasaheb Sanap <dipakbs_at_udel.edu>
>> wrote:
>> >
>> > Dear all,
>> > I am trying to parameterize an organic molecule using ffTK. Things run
>> smooth for everything except torsion scan for 1 dihedral. Reading log file
>> suggest that optimization is not converging, I get the following error in
>> log file.
>> >
>> > Predicted change in Energy=-1.997999D-02
>> > Optimization stopped.
>> > -- Number of steps exceeded, NStep= 120
>> > -- Flag reset to prevent archiving.
>> >
>> > After reading few threads on various mailing lists, I did try few
>> things as follows:
>> >
>> > 1. Changed the MaxCycles=1000
>> > # opt (modredundant,MaxCycles=1000) MP2/6-31g(d) Geom=PrintInputOrient
>> >
>> > 2. Tried restart from the existing checkpoint file. Input file for
>> restart as follows:
>> > %NoSave
>> > %chk=FRA.scan9.pos.chk
>> > %nproc=36
>> > %mem=406GB
>> > #opt (modredundant,Restart,MaxCyc=1000) MP2/6-31g(d) Guess=Read
>> Geom=Checkpoint
>> >
>> > Error for restart:
>> > Restoring state from the checkpoint file "FRA.scan9.pos.chk".
>> > ONIOM results not found on unit 2.
>> >
>> > I am, attaching the input file any suggestion would be really useful.
>> > I have also visualized the log file using QM tools, nothing looks
>> broken.
>> >
>> > Dipak Sanap
>> > PhD in Chemistry,
>> > University of Delaware.
>> > <FRA.scan9.pos.gau>
>>
>>

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