GROMACS development

01/22/2020

04:39 PM GROMACS Bug #3334 (New): Check for DD when increasing rlist is broken

prepare_verlet_scheme(...), called from the runner, tries to increase the verlet buffer size (in increaseNstlist(...)...

02:00 PM GROMACS Bug #3309: -reprod: checkpoint reading bug and general considerations

Summary of lunch discussion with Berk:
* MPI simulations without load balancing are in principle reproducible (dep...

01/21/2020

12:02 AM GROMACS Bug #3310 (New): Thread affinity on Mac OS

In gmx_set_thread_affinity (src/gromacs/mdrunutility/threadaffinity.cpp, line 425):...

11:44 PM GROMACS Bug #3309 (New): -reprod: checkpoint reading bug and general considerations

h1. -reprod: checkpoint reading bug and general considerations
The `-reprod` option is described in the manual as
...

12/27/2019

11:13 PM GROMACS Feature #2070: Physical validation testing

Physical validation is available. Future discussions should include
* Are all relevant code paths covered? Would s...

12/11/2019

09:00 AM GROMACS Bug #3233 (New): clang-format incorrectly aligning altered function arguments

In https://gerrit.gromacs.org/c/gromacs/+/14758, I changed...

10/17/2019

02:23 AM GROMACS Bug #3151 (In Progress): integrator md-vv does not print at nstlog

05/25/2019

12:21 AM GROMACS Revision d18aabe6: Remove dependence of mdoutf_write_to_trajectory_files on global top

mdoutf_write_to_trajectory_files is currently taking the full global
topology object as input, but uses only the numb...

08:25 PM GROMACS Revision 66bf1a79: Rename Integrator class

This renames the `Integrator` class to `Simulator`, which does not
actually represent integrators, but rather types o...

05/23/2019

08:04 PM GROMACS Task #2943: Rename Integrator

re: mdp-option - how about simulation-algorithm?