GROMACS 2016.1 Release NotesΒΆ
These release notes document the changes that have taken place in GROMACS since the initial version 2016, to fix known issues. It also incorporates all fixes made in version 5.1.4.
- Made distance restraints work with threads and DD
- Fixed Ewald surface+3DC corrections
- Fixed opening of wall table files
- Fixed bug in gmx insert-molecules.
- Made virial reproducible
- Updated to support FFTW 3.3.5
- Permitted automatic load balancing to disable itself when it makes the run slower
- Improved the accuracy of timing for dynamic load balancing with GPUs
- Corrected kernel launch bounds for Tesla P100 GPUs
- Improved logic handling if/when the run is terminated for SETTLE warnings
- Fixed bug in gmx wham for reading pullx files.
- Fixed ouput bug in gmx wham
- Fixed deadlock with thread-MPI
- Made error reporting in grompp more user friendly
- Fixed SIMD suggestion for VMX
- Fixed script xplor2gmx.pl to work with GMXDATA
- Fixed default nice level in mdrun-only build
- Fixed math-test false positive
- Improved documentation
- OpenCL error string are now written, instead of cryptic error codes
- Fixed build with GMX_USE_TNG=off
- Removed variable-precision .gro writing
- Fixed BG/Q platform files and install guide
- Reduced the memory required for free-energy simulations