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Mark Abraham

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02/20/2017

01:39 PM GROMACS Revision b9f6089d: Add tests for old gmx energy functionality
Imported the edr and tpr files from the proposed new energyanalysis
tests so that we can observe that the old and new...

02/17/2017

07:26 PM GROMACS Feature #1137: Proposal for integrator framework (do_md) in future GROMACS
I recall Michael was planning to upload an update, but I don't see it yet. Fortunately I can still get the old PDF, s...
03:51 PM GROMACS Revision c70211cf: Use gmx::Mutex and gmx::lock_guard to fix some issues
Refactored a few uses of raw thread-MPI mutexes to fix known leaks, so
valgrind and LeakSanitizer become more useful....

02/16/2017

06:41 PM GROMACS Bug #2102: xlc/xlC: cmake fails due to invalid flags
James Ostrander wrote:
> You're right, I'm running gcc 4.8.5, which is the latest rpm for RHEL 7.3. I'll try on Ubun...
02:48 PM GROMACS Bug #2102: xlc/xlC: cmake fails due to invalid flags
James Ostrander wrote:
> With XLC+MPI in release mode, it failed to generate shell completions:
>
> [...]
Yes,...
02:42 PM GROMACS Bug #2102: xlc/xlC: cmake fails due to invalid flags
James Ostrander wrote:
> I'm in the process of testing those changes now. I get the following when compiling with GC...

02/15/2017

05:55 PM GROMACS Bug #2112: Rerun tests with MSVC may expose existing bug
http://jenkins.gromacs.org/job/Gromacs_Gerrit_master_nrwpo/2617/OPTIONS=gcc-5.2%20openmp%20opencl%20simd=avx_128_fma%...
03:43 AM GROMACS Bug #2074: MSAN warning in grompp get_einp
I think my recent patch probably addresses this issue - it certainly stops valgrind complaining about a bunch of unin...
01:23 AM GROMACS Task #2123 (New): Use RAII for file-static data
Various functionality (notably file and error handling) uses file-static thread-MPI mutexes and data structures. Seve...
01:17 AM GROMACS Bug #2122: Stop using where()
Similarly, dump_it_all should go, though at least that one only runs in debug build.

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