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

hess at sbc.su.se hess at sbc.su.se
Wed Sep 8 21:16:50 CEST 2010


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.


> 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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