GROMACS development

09/18/2020

11:01 AM GROMACS Revision a23d2c3f: Remove cutoff_scheme from t_forcerec and interaction_const_t

09/17/2020

04:31 PM GROMACS Revision 543017df: Move bNonbonded flag from t_forcerec to SimulationWorkload

The flag to store whether nonbonded calculations are requested to be
skipped (set by env.var.) is move from t_forcere...

09/16/2020

07:16 PM GROMACS Revision efbbf88e: Remove unnecessary condition in DD force buffer resizing

Removed a condition that was no longer necessary, as exactly
the same condition is checked inside the resize() method...

09/15/2020

02:42 PM GROMACS Revision 5ee2801e: Only extend Ewald table when necessary

The Ewald correction table for non-bonded interactions was always
extended by change 24595dbb. No this is limited to ...

12:17 PM GROMACS Revision afa36e60: Fix task assignment with multiruns

Change e0f481ae broke the physical node hardware detection and task
assignment by passing the simulation instead of t...

09/13/2020

11:30 AM GROMACS Revision b7195d75: Decouple nsttcouple and nstpcouple from nstlist

The default values of nsttcouple and nstpcouple of -1 would cause
nstlist to be used as the coupling interval. But co...

09/10/2020

01:37 PM GROMACS Revision 1621528d: Add angles to ListedForces selections

11:01 AM GROMACS Revision d78dc133: Fix memory corruption with strings in grompp

Using a string of more than 31 characters as a default value for
a string entry in the mdp file would lead to memory ...

09/02/2020

11:02 PM GROMACS Revision e1f40a44: Move listed and wall forces out of do_force_lowlevel()

Renamed do_force_lowlevel() to calculateLongRangeElectrostatics().
Also replace C pointer for coordinates by ArrayRe...

05:27 PM GROMACS Revision 6fc72187: Enable splitting of listed interaction calculation

This replaces the ListedForces unique_ptr in t_forcerec by a vector
of unique_ptr and adds a selection mechanism for ...