[gmx-developers] available contribution: loop over pull code

[chris.neale at utoronto.ca]

Alright. We do not have such code, so I guess that answers it in the  
negative. Thank you for providing clarity on this issue. Your  
preferred method makes it difficult to apply different pull-types or  
dimensions to different reference groups, but I understand that you  
would like to keep the code simple. As for speed, I tested that and  
the loss is negligible.

Quoting hess at sbc.su.se:

> Hi,
>
> I would not like a loop over the pull code.
> That complicates things a lot and increases the communication cost.
> I would simply want to add something like a reference group number
> to each pull group.
>
> Berk
>
>> Dear Gromacs Developers:
>>
>> A colleague of mine, Pawel Pomorski working at Sharcnet Canada, has
>> modified gromacs version 4.0.5 to put a loop around the pull code.
>> This has made it possible to have multiple reference groups (each
>> reference group will multiple pulled groups). I have found this very
>> useful for my work and have thoroughly tested the code modifications.
>>
>> We would like to get this code added to the main gromacs code for the
>> next release. I assume that Pawel would need to update the code
>> modifications to fit into the git master.
>>
>> Before Pawel does this work, we would like to get some assurance that
>> the modification will be accepted (or not accepted) into the main
>> gromacs code. I already have a number of test cases that I used to
>> validate the modified 4.0.5 code and can run these on the new code as
>> well.
>>
>> The purpose of this email is to ensure that Pawel doesn't end up doing
>> any work for naught. I can always continue to use the 4.0.5 version
>> that I have, but I think that this pull code modification will be
>> useful for many users.
>>
>> In gromacs version <3.3.3, a loop over the pull code was easily
>> implemented in an hour or so. The situation was quite a bit more
>> complex in version 4.
>>
>> Finally, Pawel has many responsibilities and may not be able to port
>> his modifications immediately. If he does, is it important that he
>> download the git master one night and submit his new code the next
>> day? the next week? the next month?
>>
>> Thank you,
>> Chris.
>>
>>
>>
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