[gmx-developers] help needed: gmx_hbond cleanup

Erik Marklund erikm at xray.bmc.uu.se
Thu Jun 14 15:39:38 CEST 2012

I might be able to do that. I did the OpenMP parallelization and are going through the code now anyway. I'll just have to think hard about actually having the time to do this within a week.

What is the current restrictions/framework/wrappers/macros for OpenMP in gromacs? Essentially: what do I need to know to adhere to our coding standards in this case?


14 jun 2012 kl. 15.30 skrev Szilárd Páll:

> Hi,
> Although it's a little late, we've just realized that it would be
> beneficial to have gmx_hbond cleaned up a bit and fixed to adhere to
> the new OpenMP setup. Would there be anyone willing to pitch in with
> this say within a week?
> I know we don' twant to accept new features/"features", but this is an
> essential tool which people do. Moreover, does have OpenMP
> parallelization, so it only needs cleanup and a bit of adjustments. So
> we thought with Berk that this can go into 4.6 without interfering
> with anything if it gets done in time.
> Contact me or Berk if you would like to help!
> Cheers,
> --
> Szilárd
> --
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Erik Marklund, PhD
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 6688        fax: +46 18 511 755
erikm at xray.bmc.uu.se

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