M. Eric Irrgang [Wed, 13 Oct 2021 14:42:03 +0000 (17:42 +0300)]
Fix typos regarding FindPython3 CMake module hint.
`_ROOT` is a standard suffix for hints to `find_package()`,
but the `FindPython3` cmake module specifically uses `_ROOT_DIR` for
an analogous hint.
Berk Hess [Tue, 28 Sep 2021 06:24:06 +0000 (06:24 +0000)]
Fix bug with vsites, DD, OpenMP and large systems
Mark Abraham [Wed, 15 Sep 2021 09:29:55 +0000 (11:29 +0200)]
Make static selections of large index groups work.
The default allocation size is the number of atoms, but this does not
work for large static selections. Such selections might well be used
with gmx distance for listing more pairs of atoms than there are
atoms. Fixed by allocating the needed size.
Fixes #4148
Paul Bauer [Mon, 7 Jun 2021 13:20:54 +0000 (15:20 +0200)]
Revert "Temporarily lift requirement to detect GPUs in CI"
This reverts commit
b5f89c1771eda9912d94672bae31e611da9b4107.
Not needed after CI fix.
Mark Abraham [Mon, 13 Sep 2021 16:19:37 +0000 (18:19 +0200)]
Clang-format
Magnus Lundborg [Mon, 13 Sep 2021 18:08:15 +0000 (18:08 +0000)]
Calculate FEP (GPU) splines for all atoms.
Since charges can be 0 in one state, but not in the other, the splines
still need to be calculated. This was already ensured by c_skipNeutralAtoms
being false, but this commit makes that more clear.
Refs: #4139
Mark Abraham [Fri, 10 Sep 2021 13:02:38 +0000 (15:02 +0200)]
Fix issues from downstream patches and suppressions
Mark Abraham [Fri, 10 Sep 2021 13:26:25 +0000 (15:26 +0200)]
Fix GMX_VERSION_STRING_OF_FORK with REGRESSIONTEST_DOWNLOAD
Previously, the name of the fork was used to try to download
the normal regressiontests, which can't be found.
Mark Abraham [Fri, 10 Sep 2021 07:30:46 +0000 (07:30 +0000)]
Word SIMD report better
Fixes #4135
Andrey Alekseenko [Thu, 9 Sep 2021 16:07:20 +0000 (16:07 +0000)]
Fix typo in selectSpreadKernelPtr causing wrong kernel to be selected
Fixes #4138
Andrey Alekseenko [Thu, 9 Sep 2021 13:06:39 +0000 (13:06 +0000)]
Enable GPU PME unit tests
Berk Hess [Mon, 30 Aug 2021 08:19:53 +0000 (10:19 +0200)]
Fix grompp note on comm removal with posres
The grompp note with position restraints and center of mass motion
removal checked for absolute reference instead of COMM removal.
This bug was introduced in commit
0c7124d7 when fixing #3996.
Fixes #4128
Sebastian Wingbermuhle [Tue, 17 Aug 2021 13:47:33 +0000 (15:47 +0200)]
Prepares for the branch GROMACS 2021.4
Sebastian Wingbermuhle [Tue, 17 Aug 2021 13:26:33 +0000 (15:26 +0200)]
Prepares for the GROMACS 2021.3 release
Mark Abraham [Wed, 18 Aug 2021 08:04:59 +0000 (08:04 +0000)]
Ensure restart with update groups always works
Berk Hess [Wed, 18 Aug 2021 06:44:03 +0000 (06:44 +0000)]
Fix mdrun -ddorder pp_pme
Andrey Alekseenko [Thu, 1 Jul 2021 10:39:50 +0000 (13:39 +0300)]
Make ExpfitTest.EffnERREST well defined
The original test was poorly constructed, and the τ₂ fitting parameter
was not defined for the test data: with α = 1, it could take any value
and the function would fit just the same.
Here, we replace the test data with the one where 0<α<1, and thus both
τ₁ and τ₂ are well-defined.
Also updated the documentation to reflect the actual function used in
the code: it was missing a prefactor of 2.
Closes #3955
Mark Abraham [Thu, 12 Aug 2021 09:51:42 +0000 (09:51 +0000)]
Fix bugs in gmx chi and gmx angle
Some of these bugs have been present for several years. They were
introduced during refactorings in commits
aa286ff6,
73b83321, and
89b03397.
M. Eric Irrgang [Wed, 11 Aug 2021 12:16:36 +0000 (12:16 +0000)]
Allow gmxapi Python package to build with all 2021 releases.
M. Eric Irrgang [Thu, 5 Aug 2021 16:27:05 +0000 (19:27 +0300)]
Add a LICENSE file for gmxapi.
Add a LICENSE file to python_packaging/src/ so that
packages generated from this directory conform to
[packaging guidelines](https://packaging.python.org/tutorials/packaging-projects/#creating-a-license).
Refs #4102
M. Eric Irrgang [Fri, 23 Jul 2021 13:46:19 +0000 (16:46 +0300)]
Add `long_description` to gmxapi package.
Ref #4102
Berk Hess [Fri, 2 Jul 2021 07:33:45 +0000 (09:33 +0200)]
Revert "GROMACS 2021.3 release"
This reverts commit
c83234f62deaab566d0c4ccbef908adebfbe0bc4.
Berk Hess [Thu, 1 Jul 2021 13:42:52 +0000 (15:42 +0200)]
GROMACS 2021.3 release
M. Eric Irrgang [Mon, 28 Jun 2021 07:35:36 +0000 (07:35 +0000)]
Restore gmxapi._gmxapi.add_mdmodule() Python functionality.
Eliane Briand [Fri, 28 May 2021 07:11:10 +0000 (07:11 +0000)]
Reworked convert-tpr runtime extension
Fixes extension of run using -until flag.
Fixes #4056
Andrey Alekseenko [Fri, 18 Jun 2021 21:12:59 +0000 (00:12 +0300)]
Minor docs fixes
- Imbalanced quoting in a math formula causing incorrect rendering.
- Unnecessary escaping of an underscore in a code block.
Alexey Shvetsov [Fri, 18 Jun 2021 09:06:58 +0000 (09:06 +0000)]
Allow to build and install nblib and gmxapi without GMX TESTS enabled
Mark Abraham [Wed, 16 Jun 2021 06:47:26 +0000 (06:47 +0000)]
Fix reporting of quadrupole moment
Paul Bauer [Tue, 1 Jun 2021 14:27:23 +0000 (14:27 +0000)]
Fix gmx nmr -viol option
Berk Hess [Thu, 27 May 2021 18:45:19 +0000 (18:45 +0000)]
Add AWH references
Berk Hess [Mon, 24 May 2021 07:44:50 +0000 (07:44 +0000)]
Fix incorrectly sized ga2la hash table
Andrey Alekseenko [Wed, 19 May 2021 11:52:09 +0000 (11:52 +0000)]
Remove accidental use of RDTSCP with GMX_USE_RDTSCP=off
Roland Schulz [Mon, 17 May 2021 22:14:32 +0000 (15:14 -0700)]
Fix build with clang-cuda
Paul Bauer [Mon, 17 May 2021 13:22:57 +0000 (15:22 +0200)]
Fix webpage build
Paul Bauer [Mon, 17 May 2021 08:09:25 +0000 (10:09 +0200)]
Add missing release note
The patch for #3985 got merge without this.
Paul Bauer [Mon, 10 May 2021 11:46:32 +0000 (11:46 +0000)]
Make python check if modules are available for checksumming
Paul Bauer [Wed, 5 May 2021 14:34:44 +0000 (16:34 +0200)]
Prepare branch for 2021.2 point release
Reset DOI strings.
Set new version.
Add release note stub.
Paul Bauer [Wed, 5 May 2021 13:55:17 +0000 (13:55 +0000)]
GROMACS 2021.2 release
Paul Bauer [Wed, 5 May 2021 11:45:15 +0000 (13:45 +0200)]
Fix include order
Was missed during previous commit.
Pascal Merz [Wed, 5 May 2021 11:47:27 +0000 (11:47 +0000)]
Zero modular simulator total energy
Mark Abraham [Wed, 5 May 2021 08:57:19 +0000 (10:57 +0200)]
Restore pull output to rerun
This was omitted from
c52e6838 and is now restored.
Refs #1868
Fixes #4043
Roland Schulz [Wed, 5 May 2021 04:51:19 +0000 (21:51 -0700)]
Fix compile with IntelLLVM and cmake 3.20
Paul Bauer [Tue, 4 May 2021 12:46:17 +0000 (12:46 +0000)]
Add known issues to user guide
Artem Zhmurov [Mon, 3 May 2021 19:52:10 +0000 (22:52 +0300)]
Mark Abraham [Mon, 3 May 2021 17:17:57 +0000 (17:17 +0000)]
Respect umask when creating temporary file
Szilárd Páll [Mon, 3 May 2021 13:28:08 +0000 (15:28 +0200)]
Mention the users forums on the user-guide front page
Added a note + URL pointing to the forums.
Mark Abraham [Mon, 3 May 2021 09:44:48 +0000 (09:44 +0000)]
Fully define IndexGroupsAndNames
Szilárd Páll [Mon, 3 May 2021 08:42:36 +0000 (08:42 +0000)]
Allow using CPU PME with DD and GPU update
Mark Abraham [Fri, 30 Apr 2021 08:56:25 +0000 (10:56 +0200)]
Prohibit SETTLE interactions on atoms with perturbed masses
This has never been implemented, but in 2018.x and older it sometimes
managed not to crash. Now both grompp and mdrun prevent the simulation
from running and suggest an alternative.
Fixes #3959
Christoph Junghans [Fri, 30 Apr 2021 09:37:58 +0000 (09:37 +0000)]
fix build on F34
Mark Abraham [Fri, 30 Apr 2021 06:21:02 +0000 (08:21 +0200)]
Temporarily lift requirement to detect GPUs in CI
Paul Bauer [Wed, 21 Apr 2021 12:47:50 +0000 (14:47 +0200)]
Fix incorrect handling of single residue chains
The code for deciding if a molecule is circular would incorrectly assign
single residue chains as cyclic, leading to errors in pdb2gmx and wrong
topologies.
Fixes #4029
Andrey Alekseenko [Thu, 22 Apr 2021 16:38:05 +0000 (18:38 +0200)]
Fix buffer overrun when invalid value passed to numPbcDimensions
The code was supposed to print a user-friendly string when an invalid
parameter value was passed, but user-friendly strings are defined only
for valid values.
Caught by gcc-10 diagnostics.
Paul Bauer [Thu, 22 Apr 2021 10:07:26 +0000 (12:07 +0200)]
Fix build with gcc-11
More modern implementations of libstdc++ changed std::function so that
it needs all arguments to be complete types.
Fix originally provided by Eliane Briand.
Fixes #3991
Andrey Alekseenko [Thu, 15 Apr 2021 06:17:53 +0000 (06:17 +0000)]
Ensure coordinates are copied for dipole moment calculation
Paul Bauer [Sun, 11 Apr 2021 17:55:22 +0000 (17:55 +0000)]
Fix Apple OpenCL build and add to CI
Roland Schulz [Sun, 11 Apr 2021 01:15:33 +0000 (01:15 +0000)]
Fix compile with Intel oneAPI 2021.2
Pascal Merz [Wed, 7 Apr 2021 18:56:48 +0000 (12:56 -0600)]
Fatal error if options are incompatible with modular and legacy schemes
Replaces an assert with a fatal error for the cases in which the user-
chosen options are incompatible with both the modular and the legacy
code path. This should be unnecessary once modular simulator is
feature-complete in 2022, but improves the user experience meanwhile.
Closes #4009
Paul Bauer [Thu, 25 Mar 2021 10:04:32 +0000 (11:04 +0100)]
Fix webpage build
Markdown was incorrect in release notes.
Berk Hess [Thu, 25 Mar 2021 09:21:51 +0000 (09:21 +0000)]
Fix grompp position restraint reference check
The check for position restraints and absolute reference always
produced a warning, also only with position restraints.
Fixes #3996
Paul Bauer [Tue, 23 Mar 2021 13:51:41 +0000 (14:51 +0100)]
Fix gromos bond types
Apparanrtly those have been incorrect for a while for C and +N in the
[ACE] residue.
Fixes #3995
Paul Bauer [Tue, 23 Mar 2021 10:44:31 +0000 (11:44 +0100)]
Prevent creating string from nullptr in plugin loading
Code tried to create a std::string from a GETENV call, that could return
a nullptr and cause a subsequent assertion failure.
Fixes #3055
Dmitry Moskalchuk [Mon, 15 Mar 2021 16:13:17 +0000 (16:13 +0000)]
Fix build for Folding@home
Signed-off-by: Dmitry Moskalchuk <dm@crystax.net>
Mark Abraham [Mon, 15 Mar 2021 15:31:23 +0000 (15:31 +0000)]
Fix OpenCL build on OSX
Missing header was observed when building bioconda package. Fix tested
at https://github.com/bioconda/bioconda-recipes/pull/27264
Andrey Alekseenko [Thu, 11 Mar 2021 11:43:07 +0000 (11:43 +0000)]
Disable GPU update in the presence of frozen atoms
There is a known bug (Issue #3920) affecting GPU update when frozen
atoms are present. The bug is expected to be resolved in GROMACS 2022.
In GROMACS 2021, we disable the invalid configuration to prevent users
from getting invalid results.
This is a backport of !1241 and !1255.
Refs #3920
Paul Bauer [Mon, 8 Mar 2021 18:09:55 +0000 (19:09 +0100)]
Prepare branch for 2021.2 point release
Reset DOI strings.
Set new version.
Add release note stub.
Paul Bauer [Mon, 8 Mar 2021 18:11:31 +0000 (18:11 +0000)]
GROMACS 2021.1 release
Set DOI strings.
Set release date.
Updated regtest hash.
Paul Bauer [Mon, 8 Mar 2021 13:16:54 +0000 (14:16 +0100)]
Fix copyright check
Something got broken while merging 2020 into 2021.
Paul Bauer [Mon, 8 Mar 2021 13:01:39 +0000 (13:01 +0000)]
Record Power9 test issues
Adds entry to known issues for test failures recorded on Power9.
Refs #3747
Joe Jordan [Mon, 8 Mar 2021 07:05:56 +0000 (07:05 +0000)]
Correct the dependencies of nblib tests
Fixes #3953
Paul Bauer [Thu, 4 Mar 2021 15:34:41 +0000 (16:34 +0100)]
Merge branch release-2020 into merge-2020-into-2021
Resolved Conflicts:
cmake/gmxVersionInfo.cmake
src/gromacs/gmxpreprocess/readir.cpp
Paul Bauer [Wed, 3 Mar 2021 13:35:30 +0000 (14:35 +0100)]
GROMACS 2020.6 release
Set DOI strings.
Set release date.
Update regtest hash.
Pascal Merz [Wed, 3 Mar 2021 10:48:27 +0000 (10:48 +0000)]
Remove velocity from partially frozen atoms in md-vv
md-vv would add some velocity to the frozen dimensions of partially
frozen atoms during constraining. This did not lead to wrong
trajectories, as the frozen dimensions of the positions are kept fixed
during propagation. The non-zero velocities were, however, reported in
trajectories and final configurations. They might also have lead to
slightly wrong kinetic energies, since the reported kinetic energy is
calculated after the velocities are constrained. All effects are
expected to be relatively small, since they did not accumulate, as the
velocities were regularly reset to zero once per step.
Refs #3849
Magnus Lundborg [Tue, 2 Mar 2021 06:04:16 +0000 (06:04 +0000)]
Disable awh-potential=convolved when using AWH with pull and FEP
The combination of a convolved potential along a pull dimension
with the umbrella potential that is used along the FEP lambda
dimension does not work.
Fixes: #3946.
Mark Abraham [Mon, 1 Mar 2021 16:11:11 +0000 (16:11 +0000)]
Various fixes for gmx xpm2ps
Minor fixes for bugs introduced during refactoring, mostly in my
commit
0004e9e8377.
No need to resize to zero on first iteration, which is anyway wrong
for subsequent iterations.
Incorrect regex for matching label strings.
Incorrect logic for title.
Incorrect discard of matrix type string.
Closes #3881
Berk Hess [Thu, 25 Feb 2021 21:16:31 +0000 (22:16 +0100)]
Fix mass perturbation to dH/dlambda
The contribution for perturbed mass was missing in dH/dlambda.
Note that this was present in the foreign energy differences
used for the Bennett acceptance ratio method.
Also updated the incorrect reference data for tests.
Fixes #3943
Paul Bauer [Fri, 26 Feb 2021 14:15:00 +0000 (14:15 +0000)]
Fix webpage build
Release notes had invalid syntax that needed fixing.
Mark Abraham [Fri, 26 Feb 2021 11:51:46 +0000 (11:51 +0000)]
Fix MiMiC with vsites
This moves the call to the virtual site construction in MiMiC.
The current call happened after virtual
sites are used. This call has been moved to right after the coordinates
are received. The underlying problem is likely to have lead to wrong results when using
MiMiC with virtual sites.
Refs #3866
Fixes #3904
Magnus Lundborg [Fri, 19 Feb 2021 17:23:19 +0000 (18:23 +0100)]
Introduce a check (in grompp) that AWH FEP sampling is OK
Ensure that awh-nstsample is a multiple of nstcalcenergy when
sampling an FEP dimension.
Fixes #3922
Pascal Merz [Thu, 11 Feb 2021 06:23:24 +0000 (23:23 -0700)]
Disable cos acceleration for non leap-frog code paths
The cos acceleration is only applied in leap-frog. grompp and mdrun
would, however, happily accept non-zero cos-accel input, and report
viscosity-related quantities without ever applying the acceleration
for all other integrators.
This change adds a check at grompp time (to avoid new tprs with
non-implemented parameter combinations being created), and at
runner time (to catch older tprs). Should probably be backported
to the supported releases.
Refs #3903
Paul Bauer [Tue, 9 Feb 2021 05:14:34 +0000 (05:14 +0000)]
Fix range check bug in gmx covar
Range checking was done the wrong way around.
Fixes #3902
Andrey Alekseenko [Fri, 19 Feb 2021 19:20:08 +0000 (22:20 +0300)]
Correct docs and add safeguard for non-pulsed electric field
The docs were different from the implementation for the case of sigma =
0. The implementation has been that way for many years (at least since
b3fcdb22), so changing the behavior is dangerous.
Amended the user documentation, and added a check to warn users of
non-obvious legacy behavior.
Closes #3865
Jan-Oliver Joswig [Fri, 12 Feb 2021 10:21:31 +0000 (11:21 +0100)]
Changes from !1119
M. Eric Irrgang [Mon, 8 Feb 2021 15:55:14 +0000 (18:55 +0300)]
Use GmxManageMPI variables for gmxapi.
For minimal disruption to the release-2021 infrastructure,
let the `gmxapi` CMake target (libgmxapi) use
`${MPI_COMPILE_FLAGS}` and `${MPI_C_LIBRARIES}`
instead of the `MPI::MPI_*` target(s).
Note: This will conflict with the resolution to #3672.
Conflicts arising in a merge from `release-2021` to `master`
should defer to `master`.
Fixes #3896
Berk Hess [Wed, 10 Feb 2021 10:38:47 +0000 (11:38 +0100)]
Fix gmx_rmpbc_init with InteractionDefinitions
Molecules were not made whole when gmx_rmpbc_init with
InteractionDefinitions. This caused all trajectoryanalysis tools
not to make molecules whole.
Fixes #3900
Paul Bauer [Wed, 10 Feb 2021 07:49:31 +0000 (07:49 +0000)]
Fix llvm build in docker container
We still need to be able to rebuild containers if needed.
Artem Zhmurov [Tue, 9 Feb 2021 05:33:13 +0000 (08:33 +0300)]
Fix clang-format
2d567afadf39d215950455d46056745474b850c0 was finalized by applying
suggestion in the GitLab GUI, which did not adhere to clang-format
policy.
Paul Bauer [Tue, 9 Feb 2021 05:14:34 +0000 (05:14 +0000)]
Fix range check bug in gmx covar
Range checking was done the wrong way around.
Fixes #3902
Paul Bauer [Mon, 8 Feb 2021 17:40:49 +0000 (17:40 +0000)]
Tag images on the branch as release-2021
This makes sure we can change images for master without affecting the
stable branch.
Refs #3716
Mark Abraham [Fri, 5 Feb 2021 14:13:57 +0000 (15:13 +0100)]
Ensure GoogleTest builds properly
Some test targets would not build without this.
Closes #3890
Cathrine Bergh [Fri, 5 Feb 2021 15:43:14 +0000 (15:43 +0000)]
Updated logos
Mark Abraham [Wed, 3 Feb 2021 16:20:56 +0000 (17:20 +0100)]
Define M_PI when it is not defined
This is a standard work-around (e.g. used in GROMACS) for C++ library
implementations that don't provide POSIX capabilities by default
(e.g. Cygwin).
Closes #3890
Mark Abraham [Wed, 3 Feb 2021 07:56:08 +0000 (08:56 +0100)]
Fix refactoring issue
The former code had short-circuit logic that is now restored. That
could only be a problem if multiple patches for the same atom had the
same name, which sounds unlikely. So probably the problem was benign.
Added doxygen and suggested future clean-up.
Refs #2833
Mark Abraham [Wed, 3 Feb 2021 07:56:08 +0000 (08:56 +0100)]
Fix handling of tip4p in pdb2gmx
The former code wrote an output configuration file with an extra
spurious 'M' particle, as well as the 'MW'.
Added test coverage, which needs the full output configuration to be
checked. Made that configurable so that we have the option to check
the full configuration only when we want to.
Refs #2833
Fixes #3894
Andrey Alekseenko [Wed, 3 Feb 2021 17:15:31 +0000 (17:15 +0000)]
Initialize rollingPruningNumParts in init_plist
Previously, rollingPruningNumParts and rollingPruningPart were not
initialized, which, in the case of an empty domain, caused access
to uninitialized memory. No particular harm was being done, but it
could trigger an assertion in gpu_launch_kernel_pruneonly during
some of the regression tests.
The whole code in the preamble of gpu_launch_kernel_pruneonly is
probably due for refactoring, but since we initialize all other
plist's fields in init_plist, we better initialize these two as well.
Szilárd Páll [Tue, 2 Feb 2021 13:09:58 +0000 (13:09 +0000)]
Improve DLB recommendation
Do not recommend turning on DLB when it was turned off due to a
condition known to make it unsuitable to use in the run.
Fixes #3879
Mark Abraham [Tue, 2 Feb 2021 09:10:44 +0000 (10:10 +0100)]
Fix compiler-version checks for C++17 requirements
175d3bb67f4 didn't update these parts
Refs #3297
Mark Abraham [Mon, 1 Feb 2021 10:30:35 +0000 (10:30 +0000)]
Add necessary include
int64_t needs the right header to be defined. Was broken
on Cygwin
Fixes #3890
Christian Blau [Fri, 29 Jan 2021 08:30:13 +0000 (09:30 +0100)]
Update release note on QM/MM deprication
The previous release note made it sound like the ongoing
CP2K interface development is providing code that is
"untested and likely dysfunctional"
This is not the case, it is the best functioning interface
at the moment and while not part of the official GROMACS code
base, has seen more through testing than any other QM/MM
interface.
Szilárd Páll [Fri, 29 Jan 2021 16:36:42 +0000 (16:36 +0000)]
Improve CUDA codegen flags
- onnly generate PTX for an early and the latest arch (3.5 and 8.0)
- add binary 8.0 and 8.6 targets