2020-beta3 2 days late (11/15/2019) Third beta release of GROMACS 2020 1% 30 issues (0 closed — 30 open) Related issues Feature #2817: GPU X/F buffer ops Feature #2967: GPU reallocateDeviceBuffer improvements Feature #3029: GPU force buffer ops + reduction Feature #3142: centralize and clarify GPU force buffer clearing Feature #3160: implement direct comm for different src/target memory spaces
2020-rc1 Due in 14 days (12/01/2019) first release candidate of GROMACS 2020 0% 4 issues (0 closed — 4 open) Related issues Feature #3168: GPU update release notes
2019.5 Due in 33 days (12/20/2019) Fifth patch release of the 2019 branch 11% 9 issues (1 closed — 8 open)
2020 Due in 45 days (01/01/2020) Annual major release 12% 140 issues (14 closed — 126 open) Related issues Feature #868: Implement parallelization support to analysis framework Feature #1165: Multi-SIMD binaries Feature #1975: grompp should warn if .mdp define does nothing Feature #2054: PME on GPU Feature #2070: Physical validation testing Feature #2224: Proposed feature: conditional stop Feature #2581: User interface for hybrid Monte Carlo Feature #2615: Switch to Python3 Feature #2667: Suggested steps for calculating entropy in solution and binding Feature #2710: Separate dvdl for each molecule (of couple-moltype) when running FEP Feature #2715: Avoid requesting the user to recompile gromacs for Intel OpenCL support Feature #2774: Refactor shell code into its own integrator Feature #2806: SIMD algorithms for ARM SVE // nobnonded cluster and otheres Feature #2816: GPU offload / optimization for update&constraits, buffer ops and multi-gpu communication Feature #2885: CUDA version of LINCS Feature #2886: CUDA version of SETTLE Feature #2887: CUDA version of Leap Frog algorithm Feature #2888: CUDA Update and Constraints module Feature #2890: GPU Halo Exchange Feature #2896: Python packaging Feature #2901: Declare external Resources in mdp / tpr files. Feature #2934: GPU X Buffer ops Feature #2944: Roadmap for thermostats / barostats in new propagation/integration scheme Feature #2957: add support for the Hygon Dhyana architecture Feature #2985: Python package documentation Feature #2994: Data flow topology in gmxapi 2020 Feature #2996: gmxapi execution model Feature #3021: Completion of docs for GPU developments Feature #3022: modernized naming for new GPU developments Feature #3032: Clean up dev-manual structure Feature #3034: Python gmxapi exception hierarchy Feature #3038: Improvements to MD plugin development environment Feature #3087: enable GPU peer to peer access Feature #3140: Allow explicit input definition for gmxapi.operation function wrapper
2021-infrastructure-stable Due in about 9 months (08/15/2020) changes to versions of things supported and tested should stabilize at least several weeks before the beta 0% 18 issues (0 closed — 18 open) Related issues Feature #3147: gmxapi workflow checkpointing Feature #3148: Roadmap for gmxapi filesystem interactions. Feature #3152: Infrastructure and patterns for expressing public interfaces
future Placeholder for issues to address in a not-yet-decided/not-yet-planned future release 9% 152 issues (12 closed — 140 open) Related issues Feature #438: New tool: g_correl Feature #720: permit pdb2gmx to choose a kind of HIS based on proton position Feature #742: Enhancing the performance of the free energy code Feature #760: Implement rigid body groups Feature #889: pressure annealing Feature #895: g_rmsf previous frame as reference Feature #907: Add tests for verifying installed headers Feature #951: Multiple versions of Gromacs (e.g., single and double) in the same library/binary Feature #1053: L-BFGS doesn't use constraints or call do_em_step Feature #1104: Implement dihedral restraints Feature #1120: Make build work with multi-cofiguration generators Feature #1137: Proposal for integrator framework (do_md) in future GROMACS Feature #1142: Synchronizing the differences between point estimation and histogram estimation for free energies Feature #1162: Implement gb_saltconc Feature #1167: trjconv -center would be more intuitive if it centered the center of mass, not the midpoint between minimum and maximum values Feature #1168: g_density does not do what users think it does, given PBC over z and constant pressure simulation Feature #1182: improve trajectory writing to support parallel I/O Feature #1221: More generic position mapping for selections Feature #1247: fix hardcoded references to atom names in analysis tools Feature #1335: Improved interaction of free energies with pull code to better support Hamiltonian replica exchange with umbrella sampling Feature #1347: future of tables Feature #1397: gmx eneconv -offset 1.998 -dt 2 is broken for large times Feature #1437: Online help formatting improvements Feature #1464: implement PP-PME re-balancing Feature #1518: Enable automatic build checking for newer versions Feature #1625: Gromacs Python API Feature #1665: improve free energy non-bonded kernel performance Feature #1666: new approach for Verlet-scheme kernel generation Feature #1715: improve cycle counting GPU sharing and multi-sim Feature #1720: Manage GROMACS JIT caching Feature #1782: OpenCL runtime/compiler version should be reported in the log... Feature #1877: Support reading 3d-grid data from cryo-electron microscopy tomography and X-ray crystallography Feature #1953: use more regular polymorphism for GPU code Feature #1966: Hydrogen mass repartiniong Feature #1972: external potential modules for refinement against experimental data Feature #1994: explore using JIT for CUDA Feature #2005: Full Correlation Analysis (FCA) as Trajectory Analysis Module Feature #2034: Unit tests for bonded forces Feature #2068: Access to low level classes Feature #2097: Move output of dhdl file entirely to edr, rather than having a separate text dhdl file Feature #2132: Intermediate code for xvg handling Feature #2137: Preliminary refactoring of constraints and update machinery. Feature #2186: Potential change for logical improvements: move control of constraints purely to the .mdp Feature #2229: Full Object Oriented Modularization of GROMACS MDRUN Codebase Feature #2282: Density map toolset Feature #2310: Let mdrun dump coordinates with non-finite energy Feature #2354: develop configuration file support for control of task layout Feature #2426: Trajectory analysis tool for functional mode analysis by partial least squares fitting (PLS-FMA) Feature #2491: Allow constant bias AWH simulations Feature #2545: Should grompp fix periodicity of input files? Feature #2547: Add option of averaging and obtaining error bars for AWH PMFs Feature #2574: iForceSchedule Abstraction Feature #2579: Add dimensionality option to gmx trjconv -center Feature #2594: Multi-level GMX API Feature #2601: Free energy calculations, soft-core potential Feature #2622: Reduce severity of Berendsen warning Feature #2791: Implement a module for lambda-dynamics simulations (lambda_site module) Feature #2840: Test that functionality does not compile that is not supposed to. Feature #2866: Alternative non-bonded potentials Feature #3069: Iterator over span and indices into this span (zip-style iterator) Feature #3117: Coulomb FEP PME on GPU Feature #3172: QM/MM Interface with CP2K