Mark Abraham

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  • Last connection: 07/29/2015

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Reported issues: 168

Today

05:32 PM Gromacs Bug #1791: Spurious interactions that should not be there / Table routines work with 1/r leading ...
Yes, that's a group scheme kernel. The table lookup is done on @r@, not @r^2@, so there is always @1/r@ computed. See...
05:19 PM Gromacs Bug #1788: Update performance regression
In my own tests on tcbs14 (all-atom pentadecane box, AVX2, GPU), I do see a ~20% increase in the Update timer, but th...
03:22 PM Gromacs Bug #1788: Update performance regression
OK, am trying out some test cases
01:45 PM Gromacs Bug #1767: Coulomb energy sometimes wrong in complex/nbnxn_vsite
Gerrit Code Review Bot wrote:
> Incorrect linking of draft (why the hell are we linking drafts anyway?!)
We link ...
01:43 PM Gromacs Bug #1791: Spurious interactions that should not be there / Table routines work with 1/r leading ...
David van der Spoel wrote:
> The NaN occurs due to two reasons, first predict_shells initiates the shell positions t...
01:42 PM Gromacs Bug #1792 (Feedback wanted): segmentation fault while extending md run
01:42 PM Gromacs Bug #1792: segmentation fault while extending md run
Thanks for the information. GROMACS 4.0 is no longer under maintenance, and probably has bugs that are long fixed. Yo...

08/03/2015

10:56 PM Gromacs Task #1793 (New): cleanup of integration loop
The integrator loop has been in need of work for a long time (and it's not just the fault of the velocity-Verlet impl...
08:31 PM Gromacs Revision 34f9b462: Fix use of wrongly-named GCC minor-version variable
Change-Id: I878eec93f09077b7410c95183bb462c9ddf1c50b
04:56 PM Gromacs Task #1745: Moving to C++11 after Gromacs-5.1
> * Re TITAN & CUDA etc.: Regardless of what is available on TITAN, CUDA 5.5 is <3 years old and 6.0 is only a bit mo...

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