General

Profile

Berk Hess

Issues

Projects

Activity

04/18/2019

05:45 PM GROMACS Revision a2904246: Remove nbnxm kernel type from pairlist generation
The type of kernel for computing distances between atom clusters pairs
is no longer set directly by the non-bonded in...
05:18 PM GROMACS Revision 28806b6e: Remove charge groups from domdec and localtop
Code explicitly handling charge groups has been removed in the domdec
module. Removed the charge groups from gmx_loca...
10:57 AM GROMACS Revision 57b3e3d9: Fix pdb-related issues
In editconf, if a PDB input was read, chain IDs are known, and should
be written if the output is also PDB. This now ...

04/17/2019

11:04 PM GROMACS Bug #2929: Usage of pull-coord*-dim with cylinder pulling makes no sense
The code actually computes the distance only along the dimensions given by dim for all pull geometries. But for geome...
10:28 PM GROMACS Revision fe993a1e: Remove group scheme search code
This also required removing the generic group kernel code.
Removed domdec group scheme sorting code.
Also removed the...
09:39 PM GROMACS Revision c507ae4d: Simplify vsite PBC handling
Since we no longer support charge groups, removed the (complex)
vsite pbc tracking code.
Also changed the inter charg...
03:40 PM GROMACS Bug #2929 (Rejected): Usage of pull-coord*-dim with cylinder pulling makes no sense
For pull coordinates where a direction needs to be specified, pull-coord*-dim (only) sets the dimensions which are pr...
06:20 AM GROMACS Revision bbfd0e2c: Reduce nbnxm CPU kernel arguments
The number of output arguments for nbnxm CPU kernel functions
ave been reduced to one.
Change-Id: I4d69d848b490dced6...
06:17 AM GROMACS Revision 3c6917d4: Simplify nbnxm shift force handling
Now thread 0 also stores the shift forces in the out thread buffer
of nbnxn_atomdata_t instead of using the global fs...

04/16/2019

10:16 PM GROMACS Revision 0244e487: Simplify nbnxm buffer clearing
We should not pass both the output index and the buffer to the clearing
function.
Also templated the flagged clearing...

Also available in: Atom