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Mark Abraham

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04/25/2017

09:53 AM GROMACS Bug #2136: mdrun -noconfout checkpointing issue
Berk Hess wrote:
> My request was rather the other way around. I'd rather not have a confout.gro at all. What's the ...

04/24/2017

09:12 AM GROMACS Task #2123 (Closed): Use RAII for file-static data
I think I did all I meant to do here

04/23/2017

08:13 PM GROMACS Task #2059: Separate different types of data in t_state
I imagine there's more to do here, but not for this release.
12:09 PM GROMACS Task #653: Extend options module for use in the selection engine
Is more work needed here? Bump to 2018 version?
11:56 AM GROMACS Task #2012 (Closed): Bump required version numbers of infrastructure

04/22/2017

06:54 PM GROMACS Bug #2164: SIMD sqrt in double-precision build does not work correctly
It's quite reasonable to say we clamp either sqrt or rsqrt to zero when the value is super small. We could choose not...
12:34 PM GROMACS Bug #2136: mdrun -noconfout checkpointing issue
You should have heard the screaming when I proposed removing mdrun -nsteps x in favour of mdrun -s x.tpr
09:20 AM GROMACS Revision 51558bf6: Clean up memory usage with oenv and xvg writing
Change-Id: I41386eaa7a045d115599b8f8a1839d12f7e4400d

04/21/2017

12:17 AM GROMACS Bug #2162: AVX(2) double precision reduce is actual single precision
Szilárd Páll wrote:
> Mark Abraham wrote:
> > releng/environment.py has other relevant things, so perhaps the updat...
11:30 PM GROMACS Bug #2162: AVX(2) double precision reduce is actual single precision
Mark Abraham wrote:
> Szilárd Páll wrote:
> > Mark Abraham wrote:
> > > Szilárd Páll wrote:
> > > > As discussed ...

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