QM/MM input

nagesh nageshid... at gmail.com
Tue Jan 26 18:35:12 CET 2010


Thanks Teo for the suggestions and a quick reply.

I started with a small QM system (considering only two or three
waters, instead of every water in there in the QM region), and the
simulation works fine.

As you informed that my input file is running perfectly fine with you
(which has every water in there in the QM). but it is crashing out
once it starts the QMMM electrostatics (if you have the chance, please
take a look at the .out and EFRC file from the zip archive).

could that be a problem with the memory or something else.

Regards,

nagesh



On Jan 25, 11:36 pm, Laino Teodoro <teodor... at gmail.com> wrote:
> Hello Nagesh,
>
> Not really, I just think that probably you should start with a less  
> ambitious system.
> Once you have a good control of the QM/MM module then you could start  
> going to a much larger system.
> In QM/MM you need to know not just QM/MM interaction pretty well.. an  
> extreme knowledge of what is happening in QS and in FIST is mandatory.
>
> A suggestion (just technical): avoid too long lines.. CP2K should be  
> able to read up to 512 characters in a line.. for example the  
> MM_INDEX keyword is repeatable.. you can split those long line on  
> more lines..
>
> I don't know if your input file makes sense or not (to give a judge  
> like this one should spend a couple of hours looking exactly what you  
> are doing: and this is definitely beyond what people may expect from  
> a mailing list) but I can tell you that is perfectly running and  
> producing numbers.
>
> Good Luck,
> Teo
>
> On 26 Jan 2010, at 08:22, nagesh wrote:
>
>
>
> > Hello Teo,
>
> > I thought, i was just using the default values in the reference manual
> > just for a check to obtain the spline interpolation convergence in
> > QMMM (but, the actual values in the manual are 1.E-10). i tried with
> > these values (1.E-10) , still got the same error.
>
> > do you think the values might still be bad for my system.
>
> > Regards,
> > nagesh
>
> > On Jan 25, 10:19 pm, Laino Teodoro <teodor... at gmail.com> wrote:
> >> Nagesh,
>
> >> why are you using these values?
>
> >>      &INTERPOLATOR
> >>        EPS_X                        1.E-15
> >>        EPS_R                        1.E-15
> >>        MAX_ITER                     200
> >>      &END INTERPOLATOR
>
> >> regards,
> >> Teo
>
> >> On 26 Jan 2010, at 02:37, nagesh wrote:
>
> >>> Dear CP2K users,
> >>> I would like to setup a QM/MM calculation on a polymer system  
> >>> with PBC
> >>> using CP2K. I already have a classical MD equilibrated structure  
> >>> from
> >>> DLPOLY. Now I  would like to start from that structure to perform a
> >>> QM/
> >>> MM dynamics (NVT ensemble) to look at the diffusion of proton. After
> >>> reading some papers on CP2K QM/MM methodology, the on-line manual,
> >>> mailing list and regtests, I have written the following input. It
> >>> would be grateful if you could take a look at my input  
> >>> (containing all
> >>> the parameters info too, big file !!) and tell me if there are any
> >>> errors, particularly relative to the QM/MM electrostatic  
> >>> coupling. The
> >>> following input works, but is crashing out once it starts the QM/MM
> >>> electrostatics.
>
> >>> Even tried with no-PBC for QMMM, but still the same error.
>
> >>> all the files are available in the files section (qmmm-nafch3.zip)
>
> >>> Any help is really appreciated.
>
> >>> Thanks
>
> >>> Nagesh
>
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