Overview
Request 1143398 accepted
- Update to 2024
* Highlights:
- The Colvars library can now be used natively from GROMACS. This
simplifies the use of advanced enhanced sampling simulations.
- Reduced artifacts from Lennard-Jones pair interactions on the
pressure by a configurable increase of the Verlet buffer. Can
lead to a slight performance loss, especially for coarse-grained
systems.
- Corrected several aspects of the deform option. Now simulations with
box deformation behave correctly under high shear or when a solid or
membrane fractures. This also means that the deform option is now
suitable for computing viscosities.
- New option for hydrogen mass repartitioning in grompp enables easy
access to performance improvements.
- Improvements to AWH, such as better control of the histogram growth
factor as well as enabling automatic scaling of the target distribution
based on the AWH friction metric.
- Configurable HeFFTe multi-GPU FFT options lets users fine-tune the
settings for specific use-cases.
* See https://manual.gromacs.org/2024.0/release-notes/index.html
Request History
cjunghans created request
- Update to 2024
* Highlights:
- The Colvars library can now be used natively from GROMACS. This
simplifies the use of advanced enhanced sampling simulations.
- Reduced artifacts from Lennard-Jones pair interactions on the
pressure by a configurable increase of the Verlet buffer. Can
lead to a slight performance loss, especially for coarse-grained
systems.
- Corrected several aspects of the deform option. Now simulations with
box deformation behave correctly under high shear or when a solid or
membrane fractures. This also means that the deform option is now
suitable for computing viscosities.
- New option for hydrogen mass repartitioning in grompp enables easy
access to performance improvements.
- Improvements to AWH, such as better control of the histogram growth
factor as well as enabling automatic scaling of the target distribution
based on the AWH friction metric.
- Configurable HeFFTe multi-GPU FFT options lets users fine-tune the
settings for specific use-cases.
* See https://manual.gromacs.org/2024.0/release-notes/index.html
kwk accepted request
@kkaempf this is the one, I also dropped support for i686.
@cjunghans - I've accepted this SR for now in order to unblock vocta. However, Gromacs still fails to build on current Leap distributions (15.5, 15.6) :-(
Where is the build log?
Got it, leap only has gcc-7, but gromacs requires gcc-9 now: https://gitlab.com/gromacs/gromacs/-/blob/main/cmake/gmxTestCompilerProblems.cmake?ref_type=heads#L52-L54