Berk Hess





01:59 PM GROMACS Task #2979: Reconsider default 1 OpenMP thread per thread-MPI rank
Tested 140k membrane protein system with H-bond constraints on Skylake with 96 threads and 96 ranks, 1 thread is fast...


02:43 PM GROMACS Bug #2767 (Fix uploaded): grompp warns about md + FEP even for fully coupled states
Uploaded a "fix" that changes the warning to a note.
02:26 PM GROMACS Bug #2990: ARM neon SIMD4 error
Paul Bauer wrote:
> This is the warning I get now (and a few more)
> As far as I understand from reading about it t...


03:27 PM GROMACS Bug #3230 (New): mdrun-test -ntmpi 2 deadlock in calculateForces in density fitting
Only one rank ends up in calculateForces in the density fitting code, which causes the test to hang.
I don't know ...


05:32 PM GROMACS Task #3229 (New): Move checkpointing to the beginning of the MD step
The checkpointing in md.cpp is done towards the end of the step, together with the trajectory output. If would simpli...
05:13 PM GROMACS Task #3216: improve CPU force reductions
What is code-path aware force clearing.
05:02 PM GROMACS Bug #3226: Regression tests segfault with GPU update and DD
The GPU DD does not implement constraint communication, so it should only be enabled when we do not have constraints ...


04:42 PM GROMACS Revision 1d69cda2: Add check for coupled constraints for CUDA update
The CUDA LINCS code has a limit on the number of coupled constraints.
This is now checked during in the GPU update de...
04:42 PM GROMACS Revision 52b944b4: Extract LINCS CUDA helper functions
Change-Id: I00fb311053aa9c13036b401107399409f9a01599


05:22 PM GROMACS Revision 6d99340a: Merge "Merge branch release-2019 into release-2020" into release-2020

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