Re: [AMBER] AMBER 14 DPFP single energy calculations inconsistent

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Fri, 30 Jan 2015 10:34:16 -0500

Hi Ilyas,
Can you be more specific about what you mean when you say "new frcmod /lib"
files? Also the selection of intrinsic Born radii may matter, as well as
the specific igb value (GB model). Are there specific sets of frcmod/atom
type that don't mix well with particular intrinsic radii set and specific
gb model?
Thanks
Carlos
On Jan 30, 2015 10:11 AM, "Ilyas Yildirim" <iy222.cam.ac.uk> wrote:

> To MODERATOR: I've sent the same email today early morning with some
> attachments, but the size of the attachments were too big, which required
> the moderator to decide to post or not. I am re-sending the email without
> the attachments; thus, please discard and do not send the previous email to
> the list.
>
> Dear Jason, Scott, Dave, and Ross,
>
> I have been reading this thread since Rosie described the problem with the
> energies coming out different at each new calculation. Scott and Jason were
> talking about the problem arising due to the GB model, or the method it is
> being used by cuda. So, I provided Rosie with a new prmtop/inpcrd input set
> directly created with ff12SB force field. The new set seems to work fine.
> The previous one was created with new frcmod/lib files loaded over ff12SB.
> The new frcmod has new atom types in it, and it seems that those are the
> ones causing the problem (though it is not clear yet to me why energies are
> different at the end). You can check out the prmtop.notworking and
> prmtop.working from the following address:
>
> http://www-wales.ch.cam.ac.uk/rosie/new_input/
>
> While creating the prmtop.notworking file, I used the following leap
> script to create it.
>
> ---------- xleap.in -----------
> source leaprc.ff12SB
> addPdbAtomMap {
> { "OP1" "O1P" } { "OP2" "O2P" }
> { "HO5'" "H5T" } { "HO3'" "H3T" }
> { "H5'" "H5'1" } { "H5''" "H5'2" }
> { "H2'" "H2'1" } { "H2''" "H2'2" }
> }
> addAtomTypes {
> { "DH" "H" "sp3" }
> { "C1" "C" "sp2" }
> { "C2" "C" "sp2" }
> { "C3" "C" "sp2" }
> { "C4" "C" "sp2" }
> { "C5" "C" "sp2" }
> { "C6" "C" "sp2" }
> { "C7" "C" "sp2" }
> { "C8" "C" "sp2" }
> { "CI" "C" "sp3" }
> { "OZ" "O" "sp3" }
> }
> loadamberparams ./libraries/frcmod.parmCHI
> loadamberparams ./libraries/frcmod.ionsjc_tip3p
> loadoff ./libraries/dna.parm99chi.parmbsc.off
> loadoff ./libraries/ions08.lib
> set default PBradii mbondi2
> mol = loadpdb model.pdb
> saveAmberParm mol prmtop.notworking inpcrd
> quit
> ------------------------------------------------
>
> If someone wants to use a GB model on a modified system (or let's say a
> model with revised force field) I am not sure what else needs to be defined
> in the leap input file. In the cuda version of pmemd, is there a specific
> file that has info on the GB model which needs to be modified in order make
> sure that the new atom types are recognized by AMBER 14 DPFP runs (so that
> the GB model won't complain about it)? It seems that usage of new atoms
> types somehow creates this whole problem. Thanks.
>
> Best regards,
>
> Ilyas Yildirim, Ph.D.
> -----------------------------------------------------------
> = Department of Chemistry | University of Cambridge =
> = Lensfield Road (Room # 380) | Cambridge, UK CB2 1EW =
> = Ph.: +44-1223-336-353 | E-mail: iy222.cam.ac.uk =
> = Website: http://ilyasyildirim.wordpress.com =
> = ------------------------------------------------------- =
> = http://www.linkedin.com/in/yildirimilyas =
> = http://scholar.google.com/citations?user=O6RQCcwAAAAJ =
> -----------------------------------------------------------
>
>
> On Thu, 29 Jan 2015, Jason Swails wrote:
>
> On Thu, Jan 29, 2015 at 9:14 PM, Scott Le Grand <varelse2005.gmail.com>
>> wrote:
>>
>> Hey Jason, I found the root cause and checked in a fix.
>>>
>>> If I put a printf into any CUDA kernel, that's the end of its
>>> performance.
>>> Printf is a hog. It's only useful for debugging purposes.
>>>
>>
>>
>> ‚ÄčThat's what I was suggesting it be used for. Basically what I was
>> curious
>> about was whether or not any of the GB tests in our test suite hit the
>> code
>> path where dr didn't get initialized. If it did, that would seem (to me)
>> to be clear evidence that that code path is not illegal/unusual (i.e.,
>> indicative of bad parameters). If that printf is never triggered during
>> the test suite, the parameters may be unusual. I certainly wasn't
>> suggesting it be left in permanently. I'll take a look if I have time.
>>
>>
>>
>> The beginning
>>> of this thread has links to the data to repro this behavior. It's weird
>>> that we never saw this before.
>>>
>>> Just initialializing PMEFloat dr does the trick. The bug is fixed.
>>>
>>>
>> ‚ÄčI saw the commit log :).
>>
>> Thanks,
>> Jason
>>
>> --
>> Jason M. Swails
>> BioMaPS,
>> Rutgers University
>> Postdoctoral Researcher
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>
>
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Received on Fri Jan 30 2015 - 08:00:03 PST
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