| commit | 60b3dfd2cedce951aa0cf2780204130aab5b6142 | |
| author | Berk Hess <hess@kth.se> | |
| Fri, 2 Jun 2017 07:22:23 +0000 (2 09:22 +0200) | ||
| committer | Berk Hess <hess@kth.se> | |
| Fri, 2 Jun 2017 07:22:23 +0000 (2 09:22 +0200) | ||
| tree | b16e57dbd9515991c3bb65d11b5292c011d6de1a | treesnapshot (tar.gz zip) |
| parent | 0fb3e2dca0021c0b8552f7faaec5b01a667396a0 | commitdiff |
Fix initial temperature reporting
When continuing a simulation from a checkpoint, mdrun could report
double the intial temperature when nstcalcenergy=1 of nsttcoupl=1.
Note that this only affected reporting, the actual velocities were
correct.
Now the initial temperature is no longer reported for continuation
runs, since at continuation there is no "initial" temperature.
Fixes #2199.
Change-Id: Ib165620f0b6228e96b412ce7b8fdb681d7701b68
When continuing a simulation from a checkpoint, mdrun could report
double the intial temperature when nstcalcenergy=1 of nsttcoupl=1.
Note that this only affected reporting, the actual velocities were
correct.
Now the initial temperature is no longer reported for continuation
runs, since at continuation there is no "initial" temperature.
Fixes #2199.
Change-Id: Ib165620f0b6228e96b412ce7b8fdb681d7701b68
| src/programs/mdrun/md.cpp | diffblobblamehistory |