| commit | e10c7a359d517e98a7d8e03d546e37a8fd1ffefa | |
| author | Magnus Lundborg <magnus.lundborg@scilifelab.se> | |
| Mon, 23 Nov 2020 06:55:13 +0000 (23 07:55 +0100) | ||
| committer | Artem Zhmurov <zhmurov@gmail.com> | |
| Mon, 23 Nov 2020 18:48:51 +0000 (23 18:48 +0000) | ||
| tree | ce8ba2eb43d0d0c8b2f0067cd8fac448183de7ba | treesnapshot (tar.gz zip) |
| parent | 84e7aa59e54ece4d4b8a6e3a65dcd524c97bd718 | commitdiff |
Properly check if there are perturbed constraints or masses
Instead of just checking, when running updates on GPU, if
there are lambda states that involve constraints or masses
(e.g. if using fep-lambdas) check if any constraints or masses
are actually perturbed.
Instead of just checking, when running updates on GPU, if
there are lambda states that involve constraints or masses
(e.g. if using fep-lambdas) check if any constraints or masses
are actually perturbed.
| src/gromacs/mdrun/md.cpp | diffblobblamehistory | |
| src/gromacs/taskassignment/decidegpuusage.cpp | diffblobblamehistory |