CUDA_SPDF flag is used to compile s,p,d and f, it by default is on
(-DCUDA_SPDF), if you undef that, only s,p and d will be compiled.
On Tue, Feb 23, 2016 at 3:39 PM, Gerald Monard <
Gerald.Monard.univ-lorraine.fr> wrote:
> Hi,
>
>
> On 02/23/2016 09:33 PM, Yipu Miao wrote:
>
>> 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.
>>
>
> Would there be a way to separate the compilation (using -dc option)? I
> tried (not much) but couldn't.
>
> Gerald.
>
>
>
>>
>>
>>> 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
>>>>
>>>>
>>>>
>>> ____________________________________________________________________________
>>>
>>>>
>>>>
>>>> _______________________________________________
>>>> 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
>
>
> ____________________________________________________________________________
>
>
--
Yipu Miao
Software Development Engineer
Amazon.com Inc.
1918 8th Ave, Seattle, WA 98101
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Received on Tue Feb 23 2016 - 13:00:06 PST
