I would just add that I'm also very interested in seeing this bug resolved soon as well, and it would be great to know approximate timescales of when we might expect a patch. I'm not sure if having two users vs one interested in this shifts any priorities around, but I figured it couldn't hurt to suggest Marc isn't the only one interested in running CHAMBER generated systems using pmemd.cuda.
Best wishes,
Josh
On Jan 11, 2012, at 11:53 AM, Marc van der Kamp wrote:
> Hi Scot,
>
> Just a quick reply through the mailing list, to make sure that my emails
> directly to you haven't been classed as spam or so.
> On 21/12 I sent you a tarball with the test case, as you requested.
> Yesterday, I sent you a quick email to ask how things were going and if I
> could be of any further help.
> It would be useful to know roughly when a fix can be expected (weeks or
> months?), to plan my current and future work. I fully appreciate that you
> are busy and may have very little time trying to solve this problem.
>
> Many thanks for all your excellent pmemd.cuda work!
>
> Marc
>
> On 21 December 2011 15:34, Scott Le Grand <varelse2005.gmail.com> wrote:
>
>> Two requests:
>>
>> Marc, can you send me your test case?
>>
>> And Mark, could you zip up the pmemd/src/cuda directory resulting from the
>> patch and send that to me?
>>
>> On Wed, Dec 21, 2011 at 4:29 AM, Mark Williamson <mjw.mjw.name> wrote:
>>
>>> On 12/21/11 10:07, Marc van der Kamp wrote:
>>>> On 20 December 2011 19:23, Mark Williamson <mjw.mjw.name> wrote:
>>>>
>>>>> On 12/20/11 16:20, Marc van der Kamp wrote:
>>>>>> On 20 December 2011 12:18, Mark Williamson <mjw.mjw.name> wrote:
>>>>>>
>>>>>>> On 12/20/11 10:22, Mark Williamson wrote:
>>>>>>>> On 12/20/11 10:03, Marc van der Kamp wrote:
>>>>>>>>> Hi Ross,
>>>>>>>>>
>>>>>>> Thanks, Mark.
>>>>>> FYI, I was curious and did end up doing a complete fresh installation
>>> of
>>>
>>>>> Hi again,
>>>> Yes, the CA RMSD rises really, really quickly - as before. It goes
>> from 1
>>>> to 8 Ang in 50 ps.
>>>> I expected as much (as the energies behaved pretty much the same as
>>>> before), but I couldn't test a longer run until now.
>>>> Thanks,
>>>> Marc
>>>
>>>
>>> Hi Marc,
>>>
>>> OK, thanks for the feedback and clarification about this; it is going to
>>> need more investigation.
>>>
>>> For the moment, the ineffective "fix" for your issue will be pulled from
>>> bugfix.20, but the other two fixes will remain since they do solve their
>>> respective issues. I anticipate a bugfix.21 for your issue once a
>>> workable fix is complete.
>>>
>>> Regards,
>>>
>>> Mark
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Received on Wed Jan 11 2012 - 09:00:05 PST
