2 Please use """"""" to underline the individual entries for fixed issues in the subfolders,
3 otherwise the formatting on the webpage is messed up.
4 Also, please use the syntax :issue:`number` to reference issues on GitLab, without the
5 a space between the colon and number!
7 The core |Gromacs| team wants to let users and downstream developers
8 know about impending changes so that disruption is minimized. Do get
9 in touch if you feel something inappropriate is planned!
11 Deprecated functionality often remains in |Gromacs| for a year or
12 more, but this should not be relied upon.
14 .. Note to maintainers!
15 The sections below should general copy the contents from the previous major release,
16 except where appropriate when code or planning changes have happened.
18 Changes anticipated to |Gromacs| 2021 functionality
19 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
22 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
23 The feature for embedding a protein in a membrane will be retained,
24 but probably in a different form, such as ``gmx membed``.
27 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
28 The feature for computing potential energy quantities from a
29 trajectory will be retained, but probably in a different form, such as
30 ``gmx rerun`` and ``gmx test-particle-insertion``.
32 Integrator .mdp options will only contain dynamical integrators
33 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
34 Energy minimization will be accessed in a differt form, perhaps with
35 ``gmx minimize`` and interpret an .mdp field for which minimizer to
36 use. Normal-mode analysis may be accessed with e.g. ``gmx
37 normal-modes``. The command-line help for these tools will then
38 be better able to document which functionality is supported when.
40 Much functionality in ``trjconv``, ``editconf``, ``eneconv`` and ``trjcat``
41 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
42 The functionality in such tools is being separated to make it
43 available in composable modules, that we plan to make available as
44 simpler tools, and eventually via the GROMACS API that is under
47 ``gmx do_dssp`` to be replaced
48 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
49 This tool is deprecated, because it is problematic for some users to
50 obtain and install a separate DSSP binary, so we plan to replace the
51 implementation at some point with a native implementation, likely
52 based upon xssp, and make it available under a new gmx tool name.
54 Functionality deprecated in |Gromacs| 2021
55 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
57 OpenCL to be removed as a GPU framework
58 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
59 :issue:`3818` Work is underway for ports to AMD and Intel GPUs, and it
60 is likely that those ports will not be based on the current |Gromacs|
61 OpenCL port. Nvidia GPUs are targeted by the CUDA port, and no changes
62 are expectd there. The core team can't maintain, test, and extend up
63 to 4 ports with current resource levels. Since there are no prospects
64 of an emerging GPU vendor in HPC needing OpenCL support, we will
65 remove the OpenCL port once AMD and Intel support is established in
68 Intel KNC (MIC) support
69 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
70 :issue:`3818` This architecture is nearly extinct in HPC. Note that
71 KNL support will continue and is not affected by this deprecation.
74 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
75 This architecture is nearly extinct in HPC.
77 Legacy SIMD architecture support
78 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
79 :issue:`3818` We occasionally need to extend the |Gromacs| SIMD
80 framework, and so should slowly remove older architectures that are
81 difficult or impossible to test. The following implementations are
82 deprecated and will not support new functionality in future.
85 * ARMv7 (this platform was deprecated in |Gromacs| 2020)
86 * x86 MIC (this platform was deprecated in |Gromacs| 2021)
87 * Sparc64 HPC ACE (this platform was deprecated in |Gromacs| 2021)
89 The mdrun-only build of |Gromacs|
90 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
91 :issue:`3808` Before |Gromacs| had the ``gmx`` wrapper binary, the
92 ``mdrun`` binary could be built independently of the many other binary
93 tools that were built by default. That was useful for installing on
94 compute clusters because dependencies for ``mdrun`` were
95 minimized. However, we now manage such dependencies better with CMake,
96 and an mdrun-only build is no longer easier to build. The mdrun-only
97 build is also harder to test, and introduces complexity into
98 documenting |Gromacs| and teaching users to use it. So it is time to
101 Support for version 1 of the hardware locality library ``hwloc``
102 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
103 :issue:`3818` Version 2 has been supported in |Gromacs| for several
104 years. The capabilities of newer hardware and hardware-support APIs
105 are of most interest for |Gromacs| moving forward, so we should
106 minimize our testing work and encourage clusters to upgrade older
107 ``hwloc`` installations.
110 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
111 :issue:`3818` The legacy installed headers have been deprecated for a
112 while, however we wish to state more broadly that all headers found
113 within the ``src`` directory tree of |Gromacs| are intended for
114 internal consumption only, and are thus subject to change without
115 notice. Further, the form and contents of the ``libgromacs`` library
116 and related CMake targets may change as we move towards building APIs
117 and supporting machinery that can be stable and supported in the long
120 Constant-acceleration MD
121 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
122 :issue:`1354` This has been broken for many years, and will be removed
123 as nobody has been found with interest to fix it.
125 Functionality deprecated in |Gromacs| 2020
126 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
128 Support for 32bit architectures
129 """""""""""""""""""""""""""""""
130 :issue:`3252` There are no current or planned large scale resources using 32bit architectures,
131 and we have no ability to properly test and evaluate them.
133 Free-energy soft-core power 48
134 """"""""""""""""""""""""""""""
135 :issue:`3253` Free-energy soft-core power 48 is almost never used and is therefore deprecated.
139 :issue:`2990` There are several issues with current code for the architecture, and we don't
140 have the resources for support and fix issues related to it. As the architecture has no
141 large HPC impact it is thus deprecated.
143 Functionality deprecated in |Gromacs| 2019
144 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
146 Generation of virtual sites to replace aromatic rings in standard residues
147 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
148 :issue:`3254` These are thought to produce artefacts under some circumstances
149 (unpublished results), were never well tested, are not widely used,
150 and we need to simplify pdb2gmx.
152 Benchmarking options only available with ``gmx benchmark``
153 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
154 :issue:`3255` Options such as ``-confout``, ``-resethway``, ``-resetstep`` are not
155 intended for use by regular mdrun users, so making them only available
156 with a dedicated tool is more clear. Also, this permits us to customize
157 defaults for e.g. writing files at the end of a simulation part in ways
158 that suit the respective mdrun and benchmark use cases, so ``-confout``
159 will no longer be required.
161 ``gmx mdrun -nsteps``
162 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
163 :issue:`3256` The number of simulation steps described by the .tpr file can be
164 changed with ``gmx convert-tpr``, or altered in .mdp file before the
165 call to ``gmx grompp``. The convenience of this mdrun option was
166 outweighted by the doubtful quality of its implementation, no clear
167 record in the log file, and lack of maintenance.