Thanks, Gerald, excited to see Quick in AMBER.
On Tue, Feb 23, 2016 at 1:13 PM, Ken Merz <merzjrke.msu.edu> wrote:
> Hi,
>
> > On Feb 23, 2016, at 11:57 AM, Gerald Monard <
> Gerald.Monard.univ-lorraine.fr> wrote:
> >
> > Hello,
> >
> > I was going to send to all of you some details about the current status
> > of Quick in the next few days, but you were faster...
> >
> > So, for some details:
> >
> > On 02/23/2016 04:29 PM, Ross Walker wrote:
> >> Hi Gerald,
> >>
> >> I see commits for Quick in master. This looks cool. Note will it be
> built as part of the standard ./configure -cuda build?
>
> Yes, I agree, its great to see Quick in AMBER! Thank you Gerald!
>
> >>
> >
> > Yes and no. For the moment, the AmberTools/src/Makefile contains a line
> > for building quick.cuda but it is commented out. My problem right now is
> > that one of the cuda files needs ~1.5 hour to compile! I was going to
> > request some help from Kennie's group and yours to see if we can speed
> > up compilation.
> > For the moment, only the serial and MPI versions of quick are built by
> > default. If you want quick.cuda, you need to "cd AmberTools/src/quick &&
> > make”.
>
It is the f orbital integral code generated by machine, basically emulating
all integral classes. We can probably only have s, p, d orbital by default,
which requires a reasonable compilation time (5~10 min), and leave f
orbital code as an option and warn user it takes more than an hour to
complete compilation.
>
> This is probably the d or f orbital integral code that is taking so long.
> Yipu can comment on this.
>
> Take care,
> Kennie
>
>
> >
> >> One thing to note is that pmemd.cuda from AMBER 16 onwards is going to
> need a minimum of NVCC v7.5 so it would probably be best if we just
> restrict the whole of AMBER + AmberTools to require a minimum of NVCC 7.5
> for simplicity.
> >>
> >
> > OK. I guess you worried about the cuda-5.0... I currently writing tests
> > and I'm checking that I can have the same results for cuda > 5. I don't
> > mind going directly to 7.5, that will save me some work.
> >
> >> Can you verify that Quick will work with 7.5 please.
> >
> > OK.
> >
> > Best,
> >
> > Gerald.
> >
> >>
> >> All the best
> >> Ross
> >>
> >>> On Feb 23, 2016, at 05:00, git repository hosting <
> gitosis.amber.sdsc.edu> wrote:
> >>>
> >>>
> >>> The project "git repository for AMBER":
> >>>
> >>> The branch, master has been updated
> >>> via 39702f2e60f0efa6159774fadb3851744ce40c28 (commit)
> >>> from 71bb82b19f095770fcdd3c409f4e880e388ce95c (commit)
> >>>
> >>>
> >>> - Log -----------------------------------------------------------------
> >>> commit 39702f2e60f0efa6159774fadb3851744ce40c28
> >>> Author: Gerald Monard <Gerald.Monard.univ-lorraine.fr>
> >>> Date: Tue Feb 23 13:57:25 2016 +0100
> >>>
> >>> QUICK: serial GPU version OK (cuda-5.0 + intel 2012)
> >>>
> >>> -----------------------------------------------------------------------
> >>>
> >>> Summary of changes:
> >>> AmberTools/src/quick/Makefile | 2 +-
> >>> AmberTools/src/quick/src/cuda/gpu_common.h | 28
> ++++++++++++++++++++++++----
> >>> AmberTools/src/quick/src/cuda/gpu_get2e.cu | 2 +-
> >>> 3 files changed, 26 insertions(+), 6 deletions(-)
> >>>
> >>> --
> >>> git repository for AMBER
> >>>
> >>> _______________________________________________
> >>> Cvs-notification mailing list
> >>> Cvs-notification.ambermd.org
> >>> http://lists.ambermd.org/mailman/listinfo/cvs-notification
> >>
> >>
> >> _______________________________________________
> >> AMBER-Developers mailing list
> >> AMBER-Developers.ambermd.org
> >> http://lists.ambermd.org/mailman/listinfo/amber-developers
> >>
> >
> > --
> >
> ____________________________________________________________________________
> >
> > Prof. Gerald MONARD
> > SRSMC, Université de Lorraine, CNRS
> > Boulevard des Aiguillettes B.P. 70239
> > F-54506 Vandoeuvre-les-Nancy, FRANCE
> >
> > e-mail : Gerald.Monard.univ-lorraine.fr
> > tel. : +33 (0)383.684.381
> > fax : +33 (0)383.684.371
> > web : http://www.monard.info
> >
> >
> ____________________________________________________________________________
> >
> >
> > _______________________________________________
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> > AMBER-Developers.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber-developers
>
>
--
Yipu Miao
Software Development Engineer
Amazon.com Inc.
1918 8th Ave, Seattle, WA 98101
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Received on Tue Feb 23 2016 - 13:00:03 PST
