| commit | 1c4259eaff19ff3cebed0c3d9ab1420b61a3c6c5 | |
| author | Michael Shirts <michael.shirts@virginia.edu> | |
| Tue, 1 Jan 2013 04:19:27 +0000 (31 23:19 -0500) | ||
| committer | Gerrit Code Review <gerrit@gerrit.gromacs.org> | |
| Sun, 13 Jan 2013 22:41:39 +0000 (13 23:41 +0100) | ||
| tree | ce5a0fcf4e13f89a11f5bfccb2e3f9a729f969b9 | treesnapshot (tar.gz zip) |
| parent | e6a606701109ed3f730658959c5fe841dd6dd1ef | commitdiff |
Fixes for md-vv and rerun
Implements several fixes for md-vv and mdrun -rerun.
* Dispersion is correctly added.
* COM motion is removed only on the second half of the timestep.
* Now can do md-vv rerun with multiple threads.
* Now gives exact kinetic energy reruns for everything except MTTK, where the iterative algorithm
makes exact kinetic energy impossible when nstpcouple == 1.
* Eliminated an extranaous variable in anderdsen temperature control since I had to move that code anyway.
Change-Id: I1c2a5a9c3da549baa0ef25601bc623a3e39bff84
Implements several fixes for md-vv and mdrun -rerun.
* Dispersion is correctly added.
* COM motion is removed only on the second half of the timestep.
* Now can do md-vv rerun with multiple threads.
* Now gives exact kinetic energy reruns for everything except MTTK, where the iterative algorithm
makes exact kinetic energy impossible when nstpcouple == 1.
* Eliminated an extranaous variable in anderdsen temperature control since I had to move that code anyway.
Change-Id: I1c2a5a9c3da549baa0ef25601bc623a3e39bff84
| src/kernel/md.c | diffblobblamehistory | |
| src/kernel/runner.c | diffblobblamehistory |