Berk Hess





02:36 PM GROMACS Revision 484dff24: Move free-energy kernel dispatch into nbnxm module
Change-Id: I57a76dedff567ad946e970a06d779f9cf8ce475b
01:01 PM GROMACS Revision 66992d87: Minor nbnxm cleanup
Removed typedef nbnxn_search_t and unused alloc/free functions.
Change-Id: I07436fd909867d2db9ff41b741b4ebc218623858
10:13 AM GROMACS Revision 28d7dbb6: Clean up nbnxm enums
Converted the nbnxm kernel and ewald excl enums to enum classes.
Added resource, kernel setup and pairlist type enums...
06:36 AM GROMACS Revision 23d8dc8f: Simplify make_pairlist() call signature
The nonbonded_verlet_group_t struct is no longer needed now the local
and non-local interactions always use the same ...


08:46 PM GROMACS Revision 83dd5947: Add havePPDomainDecomposition()
When using 1 PP and 1 PME rank, non-local code paths were called
for with GPUs. Now the DOMAINDECOMP(cr) conditional ...
04:57 PM GROMACS Revision 0e06a8dc: Refactor DLB region handling
The DLB region was controlled with two clunky enums and several
separate functions. These are now replaced by a singl...
09:30 AM GROMACS Bug #2845: critical box fluctuations when using GPUs
Applied in changeset commit:c131d790b48da10f5fcb9e4aabeef0d730b76724.
09:00 AM GROMACS Revision 499ab90c: Fix mass Delta H double counting
With separate mass lambda parameters, the perturbed mass contribution
to Delta H (not dH/dlambda) was double counted....
08:59 AM GROMACS Revision c131d790: Fix incorrect LJ repulsion force switching on GPUs
When using a CUDA or OpenCL GPU, the coefficient for the second order
term for the LJ repulsion in the force (not ene...


07:25 PM GROMACS Revision 33778957: Use enum class for nbnxm locality
Converted the interaction and atom locality enum to enum class.
This exposed and fixed a few mixings of the two enums...

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