"Fossies" - the Fresh Open Source Software Archive  

Source code changes report for "gromacs" between the packages
gromacs-2020.5.tar.gz and gromacs-2021.tar.gz

About: GROMACS performs molecular dynamics, i.e. simulates the Newtonian equations of motion for systems with hundreds to millions of particles (designed for biochemical molecules but used also for e.g. polymers). Release of 2020 series.

Summary:

The "gromacs" source code changed by about 19.5% and now consists of 5742 regular files (+77), 3 symbolic links and 389 directories (+34).

Related Informations:

See docs/gmxapi/changelog.rst (gromacs 2021).

Changes In Files (According File Type):

File TypeTotalAddedRemovedChanged
Header file 1369 141 68 524
C program 268 16 13 61
C++ program 1585 151 60 621
Patch 2 0 0 0
Fortran program 1 0 0 0
Perl program 5 0 0 0
Python program 106 1 13 29
Shell program 38 2 2 10
Awk program 1 0 0 0
Python compiled program 3 2 0 1
Automake file 9 2 1 0
CMake file 263 23 8 134
Configuration file 1 0 1 0
Initialization file 4 1 0 1
JSON file 7 1 0 2
Lex program 1 0 0 1
Makefile 3 1 0 0
Man page 100 0 0 100
Pkg-config file 3 2 0 0
Symbolic link 3 0 0 0
XML document 1276 112 293 193
Yacc program 1 0 0 1
DOS Batch file 2 0 0 0
Doxygen file 12 0 0 1
DTD file 1 0 0 0
MS office document 15 0 0 0
PostScript file 6 6 0 0
RST file 215 16 0 65
TeX document 4 0 0 0
XML style sheet 10 0 0 0
YAML file 1 0 0 0
Data file 57 1 0 9
Image file 19 10 2 0
PDF file 76 1 0 0
Vector Image file 119 9 0 0
Directory 407 52 18 0
Change log 3 0 0 0
Information file 7 0 0 1
License 8 0 0 3
Readme file 33 4 2 8
Text file 564 53 20 21
Other 27 5 0 0
Total Files66356125011786



Header Files (733 of 1369):

NameStatusDeltaVisual Diff
api/gmxapi/cpp/context_impl.h added
api/gmxapi/include/gmxapi/mpi/gmxapi_mpi.h added
api/gmxapi/include/gmxapiversion.h.in added
api/gmxapi/include/resourceassignment.cmakein.h added
api/nblib/basicdefinitions.h added
api/nblib/box.h added
api/nblib/exception.h added
api/nblib/forcecalculator.h added
api/nblib/gmxcalculator.h added
api/nblib/gmxsetup.h added
api/nblib/integrator.h added
api/nblib/interactions.h added
api/nblib/kerneloptions.h added
api/nblib/listed_forces/bondtypes.h added
api/nblib/listed_forces/calculator.h added
api/nblib/listed_forces/conversions.hpp added
api/nblib/listed_forces/dataflow.hpp added
api/nblib/listed_forces/definitions.h added
api/nblib/listed_forces/helpers.hpp added
api/nblib/listed_forces/kernels.hpp added
api/nblib/listed_forces/tests/linear_chain_input.hpp added
api/nblib/listed_forces/traits.h added
api/nblib/listed_forces/transformations.h added
api/nblib/molecules.h added
api/nblib/nblib.h added
api/nblib/particlesequencer.h added
api/nblib/particletype.h added
api/nblib/pbc.hpp added
api/nblib/sequencing.hpp added
api/nblib/simulationstate.h added
api/nblib/simulationstateimpl.h added
api/nblib/tests/testhelpers.h added
api/nblib/tests/testsystems.h added
api/nblib/topology.h added
api/nblib/topologyhelpers.h added
api/nblib/util/setup.h added
api/nblib/util/traits.hpp added
api/nblib/util/util.hpp added
api/nblib/vector.h added
python_packaging/sample_restraint/src/cpp/ensemblepotential.h changed 0.4% diff
python_packaging/src/external/pybind/include/pybind11/buffer_info.h changed 37.7% diff
python_packaging/src/external/pybind/include/pybind11/cast.h changed 3.5% diff
python_packaging/src/external/pybind/include/pybind11/detail/class.h changed 1.1% diff
python_packaging/src/external/pybind/include/pybind11/detail/common.h changed 2.0% diff
python_packaging/src/external/pybind/include/pybind11/detail/internals.h changed 6.2% diff
python_packaging/src/external/pybind/include/pybind11/embed.h changed 1.5% diff
python_packaging/src/external/pybind/include/pybind11/pybind11.h changed 0.5% diff
python_packaging/src/external/pybind/include/pybind11/pytypes.h changed 0.1% diff
python_packaging/src/external/pybind/include/pybind11/stl_bind.h changed 1.2% diff
src/api/cpp/context_impl.h removed
src/api/cpp/createsession.h moved 5.6% diff
api/gmxapi/cpp/createsession.h
src/api/cpp/include/gmxapi/compat/mdparams.h moved 3.5% diff
api/gmxapi/include/gmxapi/compat/mdparams.h
src/api/cpp/include/gmxapi/compat/tpr.h moved 1.5% diff
api/gmxapi/include/gmxapi/compat/tpr.h
src/api/cpp/include/gmxapi/context.h moved 42.5% diff
api/gmxapi/include/gmxapi/context.h
src/api/cpp/include/gmxapi/exceptions.h moved 1.3% diff
api/gmxapi/include/gmxapi/exceptions.h
src/api/cpp/include/gmxapi/gmxapi.h moved 0.7% diff
api/gmxapi/include/gmxapi/gmxapi.h
src/api/cpp/include/gmxapi/gmxapicompat.h moved 0.8% diff
api/gmxapi/include/gmxapi/gmxapicompat.h
src/api/cpp/include/gmxapi/gromacsfwd.h moved 2.5% diff
api/gmxapi/include/gmxapi/gromacsfwd.h
src/api/cpp/include/gmxapi/md.h moved 1.1% diff
api/gmxapi/include/gmxapi/md.h
src/api/cpp/include/gmxapi/md/mdmodule.h moved 1.8% diff
api/gmxapi/include/gmxapi/md/mdmodule.h
src/api/cpp/include/gmxapi/md/mdsignals.h moved 1.8% diff
api/gmxapi/include/gmxapi/md/mdsignals.h
src/api/cpp/include/gmxapi/session.h moved 1.0% diff
api/gmxapi/include/gmxapi/session.h
src/api/cpp/include/gmxapi/session/resources.h moved 3.3% diff
api/gmxapi/include/gmxapi/session/resources.h
src/api/cpp/include/gmxapi/status.h moved 1.6% diff
api/gmxapi/include/gmxapi/status.h
src/api/cpp/include/gmxapi/system.h moved 1.0% diff
api/gmxapi/include/gmxapi/system.h
src/api/cpp/include/version.h.in removed
src/api/cpp/md_impl.h moved 2.9% diff
api/gmxapi/cpp/md_impl.h
src/api/cpp/mdsignals.h moved 2.2% diff
api/gmxapi/cpp/mdsignals.h
src/api/cpp/session_impl.h moved 7.4% diff
api/gmxapi/cpp/session_impl.h
src/api/cpp/sessionresources.h moved 3.0% diff
api/gmxapi/cpp/sessionresources.h
src/api/cpp/system_impl.h moved 2.4% diff
api/gmxapi/cpp/system_impl.h
src/api/cpp/tests/testingconfiguration.h changed 1.3% diff
src/api/cpp/workflow.h moved 1.4% diff
api/gmxapi/cpp/workflow.h
src/api/cpp/workflow_impl.h moved 4.3% diff
api/gmxapi/cpp/workflow_impl.h
src/external/boost/stl_interfaces/fwd.hpp added
src/external/boost/stl_interfaces/iterator_interface.hpp added
src/external/googletest/googlemock/include/gmock/gmock-spec-builders.h changed 0.3% diff
src/external/googletest/googletest/include/gtest/gtest-death-test.h changed 28.3% diff
src/external/googletest/googletest/include/gtest/gtest-message.h changed 2.9% diff
src/external/googletest/googletest/include/gtest/gtest-param-test.h changed 1.0% diff
src/external/googletest/googletest/include/gtest/gtest-printers.h changed 16.1% diff
src/external/googletest/googletest/include/gtest/gtest-spi.h changed 3.1% diff
src/external/googletest/googletest/include/gtest/gtest-test-part.h changed 3.9% diff
src/external/googletest/googletest/include/gtest/gtest-typed-test.h changed 47.1% diff
src/external/googletest/googletest/include/gtest/gtest.h changed 6.2% diff
src/external/googletest/googletest/include/gtest/gtest_pred_impl.h changed 2.5% diff
src/external/googletest/googletest/include/gtest/gtest_prod.h changed 19.8% diff
src/external/googletest/googletest/include/gtest/internal/custom/gtest-port.h changed 44.3% diff
src/external/googletest/googletest/include/gtest/internal/custom/gtest-printers.h changed 4.8% diff
src/external/googletest/googletest/include/gtest/internal/custom/gtest.h changed 11.6% diff
src/external/googletest/googletest/include/gtest/internal/gtest-death-test-internal.h changed 23.7% diff
src/external/googletest/googletest/include/gtest/internal/gtest-filepath.h changed 2.7% diff
src/external/googletest/googletest/include/gtest/internal/gtest-internal.h changed 16.1% diff
src/external/googletest/googletest/include/gtest/internal/gtest-linked_ptr.h changed 2.2% diff
src/external/googletest/googletest/include/gtest/internal/gtest-param-util-generated.h changed 14.8% diff
src/external/googletest/googletest/include/gtest/internal/gtest-param-util.h changed 2.8% diff
src/external/googletest/googletest/include/gtest/internal/gtest-port-arch.h changed 8.8% diff
src/external/googletest/googletest/include/gtest/internal/gtest-port.h changed 12.7% diff
src/external/googletest/googletest/include/gtest/internal/gtest-string.h changed 2.9% diff
src/external/googletest/googletest/include/gtest/internal/gtest-tuple.h changed 0.4% diff
src/external/googletest/googletest/include/gtest/internal/gtest-type-util.h changed 0.4% diff
src/external/googletest/googletest/src/gtest-internal-inl.h changed 3.9% diff
src/external/nonstd/optional.hpp removed
src/external/thread_mpi/include/thread_mpi/atomic/cycles.h changed 7.6% diff
src/gromacs/analysisdata/abstractdata.h changed 0.9% diff
src/gromacs/analysisdata/arraydata.h changed 1.7% diff
src/gromacs/analysisdata/dataframe.h changed 0.5% diff
src/gromacs/analysisdata/datamodule.h changed 1.9% diff
src/gromacs/analysisdata/datamodulemanager.h changed 1.3% diff
src/gromacs/analysisdata/dataproxy.h changed 3.8% diff
src/gromacs/analysisdata/framelocaldata.h changed 1.2% diff
src/gromacs/analysisdata/modules/average.h changed 3.2% diff
src/gromacs/analysisdata/modules/displacement.h changed 3.8% diff
src/gromacs/analysisdata/modules/histogram.h changed 0.8% diff
src/gromacs/analysisdata/modules/plot.h changed 2.7% diff
src/gromacs/analysisdata/tests/datatest.h changed 1.2% diff
src/gromacs/analysisdata/tests/mock_datamodule.h changed 3.9% diff
src/gromacs/applied_forces/awh/biasgrid.h added
src/gromacs/applied_forces/densityfitting.h moved 6.9% diff
src/gromacs/applied_forces/densityfitting/densityfitting.h
src/gromacs/applied_forces/densityfittingamplitudelookup.h moved 9.8% diff
src/gromacs/applied_forces/densityfitting/densityfittingamplitudelookup.h
src/gromacs/applied_forces/densityfittingforceprovider.h moved 60.9% diff
src/gromacs/applied_forces/densityfitting/densityfittingforceprovider.h
src/gromacs/applied_forces/densityfittingoptions.h moved 3.8% diff
src/gromacs/applied_forces/densityfitting/densityfittingoptions.h
src/gromacs/applied_forces/densityfittingoutputprovider.h moved 2.7% diff
src/gromacs/applied_forces/densityfitting/densityfittingoutputprovider.h
src/gromacs/applied_forces/densityfittingparameters.h moved 8.6% diff
src/gromacs/applied_forces/densityfitting/densityfittingparameters.h
src/gromacs/awh/awh.h moved 31.9% diff
src/gromacs/applied_forces/awh/awh.h
src/gromacs/awh/bias.h moved 23.5% diff
src/gromacs/applied_forces/awh/bias.h
src/gromacs/awh/biasparams.h moved 0.9% diff
src/gromacs/applied_forces/awh/biasparams.h
src/gromacs/awh/biassharing.h moved 2.4% diff
src/gromacs/applied_forces/awh/biassharing.h
src/gromacs/awh/biasstate.h moved 24.4% diff
src/gromacs/applied_forces/awh/biasstate.h
src/gromacs/awh/biaswriter.h moved 1.2% diff
src/gromacs/applied_forces/awh/biaswriter.h
src/gromacs/awh/coordstate.h moved 11.0% diff
src/gromacs/applied_forces/awh/coordstate.h
src/gromacs/awh/correlationgrid.h moved 3.0% diff
src/gromacs/applied_forces/awh/correlationgrid.h
src/gromacs/awh/correlationhistory.h moved 2.5% diff
src/gromacs/applied_forces/awh/correlationhistory.h
src/gromacs/awh/correlationtensor.h moved 0.7% diff
src/gromacs/applied_forces/awh/correlationtensor.h
src/gromacs/awh/dimparams.h moved 74.7% diff
src/gromacs/applied_forces/awh/dimparams.h
src/gromacs/awh/grid.h removed
src/gromacs/awh/histogramsize.h moved 1.6% diff
src/gromacs/applied_forces/awh/histogramsize.h
src/gromacs/awh/pointstate.h moved 1.7% diff
src/gromacs/applied_forces/awh/pointstate.h
src/gromacs/awh/read_params.h moved 30.6% diff
src/gromacs/applied_forces/awh/read_params.h
src/gromacs/commandline/cmdlinehelpmodule.h changed 2.8% diff
src/gromacs/commandline/cmdlinehelpwriter.h changed 3.7% diff
src/gromacs/commandline/cmdlinemodulemanager.h changed 1.0% diff
src/gromacs/commandline/cmdlineparser.h changed 3.1% diff
src/gromacs/commandline/cmdlineprogramcontext.h changed 1.8% diff
src/gromacs/commandline/filenm.h changed 4.0% diff
src/gromacs/commandline/pargs.h changed 1.5% diff
src/gromacs/commandline/tests/cmdlinemodulemanagertest.h changed 2.7% diff
src/gromacs/compat/mp11.h added
src/gromacs/compat/optional.h removed
src/gromacs/compat/pointers.h changed 8.0% diff
src/gromacs/compat/string_view.h removed
src/gromacs/compat/utility.h changed 5.8% diff
src/gromacs/coordinateio/coordinatefile.h changed 3.1% diff
src/gromacs/coordinateio/enums.h changed 13.0% diff
src/gromacs/coordinateio/outputadapters/setatoms.h changed 2.4% diff
src/gromacs/coordinateio/tests/requirements.h changed 7.3% diff
src/gromacs/domdec/box.h changed 10.5% diff
src/gromacs/domdec/builder.h changed 3.9% diff
src/gromacs/domdec/cellsizes.h changed 3.6% diff
src/gromacs/domdec/collect.h changed 12.6% diff
src/gromacs/domdec/distribute.h changed 21.2% diff
src/gromacs/domdec/domdec.h changed 38.1% diff
src/gromacs/domdec/domdec_constraints.h changed 26.4% diff
src/gromacs/domdec/domdec_internal.h changed 1.2% diff
src/gromacs/domdec/domdec_network.h changed 1.4% diff
src/gromacs/domdec/domdec_setup.h changed 4.0% diff
src/gromacs/domdec/domdec_specatomcomm.h changed 6.9% diff
src/gromacs/domdec/domdec_struct.h changed 13.3% diff
src/gromacs/domdec/domdec_vsite.h changed 15.5% diff
src/gromacs/domdec/ga2la.h changed 2.6% diff
src/gromacs/domdec/gpuhaloexchange.h changed 21.1% diff
src/gromacs/domdec/hashedmap.h changed 1.4% diff
src/gromacs/domdec/localatomset.h changed 3.0% diff
src/gromacs/domdec/localatomsetdata.h changed 5.2% diff
src/gromacs/domdec/localatomsetmanager.h changed 5.6% diff
src/gromacs/domdec/mdsetup.h changed 21.0% diff
src/gromacs/domdec/partition.h changed 32.9% diff
src/gromacs/domdec/redistribute.h changed 25.6% diff
src/gromacs/domdec/utility.h changed 21.9% diff
src/gromacs/essentialdynamics/edsam.h changed 2.2% diff
src/gromacs/ewald/calculate_spline_moduli.h changed 5.2% diff
src/gromacs/ewald/ewald.h changed 3.4% diff
src/gromacs/ewald/long_range_correction.h changed 4.4% diff
src/gromacs/ewald/pme.h changed 41.6% diff
src/gromacs/ewald/pme_coordinate_receiver_gpu.h changed 13.0% diff
src/gromacs/ewald/pme_coordinate_receiver_gpu_impl.h changed 9.9% diff
src/gromacs/ewald/pme_force_sender_gpu.h changed 5.8% diff
src/gromacs/ewald/pme_force_sender_gpu_impl.h changed 6.0% diff
src/gromacs/ewald/pme_gather.h changed 8.6% diff
src/gromacs/ewald/pme_gpu_3dfft.h changed 10.8% diff
src/gromacs/ewald/pme_gpu_calculate_splines.h added
src/gromacs/ewald/pme_gpu_constants.h changed 39.8% diff
src/gromacs/ewald/pme_gpu_internal.h changed 43.9% diff
src/gromacs/ewald/pme_gpu_program.h changed 32.7% diff
src/gromacs/ewald/pme_gpu_program_impl.h changed 37.5% diff
src/gromacs/ewald/pme_gpu_staging.h added
src/gromacs/ewald/pme_gpu_timings.h changed 45.6% diff
src/gromacs/ewald/pme_gpu_types.h changed 14.9% diff
src/gromacs/ewald/pme_gpu_types_host.h changed 41.1% diff
src/gromacs/ewald/pme_gpu_types_host_impl.h changed 21.3% diff
src/gromacs/ewald/pme_gpu_utils.h renamed 73.1% diff
src/gromacs/ewald/pme_gpu_settings.h
src/gromacs/ewald/pme_grid.h changed 3.7% diff
src/gromacs/ewald/pme_internal.h changed 7.6% diff
src/gromacs/ewald/pme_load_balancing.h changed 5.4% diff
src/gromacs/ewald/pme_only.h added
src/gromacs/ewald/pme_output.h added
src/gromacs/ewald/pme_pp.h added
src/gromacs/ewald/pme_pp_comm_gpu.h changed 10.1% diff
src/gromacs/ewald/pme_pp_comm_gpu_impl.h changed 9.5% diff
src/gromacs/ewald/pme_pp_communication.h changed 3.0% diff
src/gromacs/ewald/pme_simd4.h changed 2.2% diff
src/gromacs/ewald/pme_solve.h changed 10.4% diff
src/gromacs/ewald/spline_vectors.h added
src/gromacs/ewald/tests/pmetestcommon.h changed 33.9% diff
src/gromacs/ewald/tests/testhardwarecontexts.h removed
src/gromacs/fft/calcgrid.h changed 6.2% diff
src/gromacs/fileio/checkpoint.h changed 52.7% diff
src/gromacs/fileio/confio.h changed 10.6% diff
src/gromacs/fileio/enxio.h changed 2.2% diff
src/gromacs/fileio/espio.h changed 5.2% diff
src/gromacs/fileio/filetypes.h changed 2.8% diff
src/gromacs/fileio/g96io.h changed 4.9% diff
src/gromacs/fileio/gmxfio_xdr.h changed 1.3% diff
src/gromacs/fileio/groio.h changed 4.3% diff
src/gromacs/fileio/md5.h changed 2.7% diff
src/gromacs/fileio/mrcdensitymap.h changed 2.1% diff
src/gromacs/fileio/oenv.h changed 13.3% diff
src/gromacs/fileio/pdbio.h changed 11.8% diff
src/gromacs/fileio/readinp.h changed 6.5% diff
src/gromacs/fileio/tngio.h changed 2.2% diff
src/gromacs/fileio/tpxio.h changed 15.0% diff
src/gromacs/fileio/trrio.h changed 1.9% diff
src/gromacs/fileio/trxio.h changed 4.6% diff
src/gromacs/fileio/vmdio.h changed 6.8% diff
src/gromacs/fileio/warninp.h changed 3.9% diff
src/gromacs/fileio/xtcio.h changed 4.3% diff
src/gromacs/fileio/xvgr.h changed 10.4% diff
src/gromacs/gmxana/angle_correction.h changed 3.4% diff
src/gromacs/gmxana/binsearch.h changed 6.8% diff
src/gromacs/gmxana/eigio.h changed 3.1% diff
src/gromacs/gmxana/gmx_ana.h changed 3.2% diff
src/gromacs/gmxana/gstat.h changed 1.2% diff
src/gromacs/gmxana/hxprops.h changed 2.4% diff
src/gromacs/gmxana/interf.h changed 7.5% diff
src/gromacs/gmxana/nrama.h changed 4.3% diff
src/gromacs/gmxana/nsfactor.h changed 3.4% diff
src/gromacs/gmxana/powerspect.h changed 8.3% diff
src/gromacs/gmxana/princ.h changed 4.5% diff
src/gromacs/gmxana/sfactor.h changed 3.2% diff
src/gromacs/gmxana/thermochemistry.h changed 2.2% diff
src/gromacs/gmxlib/network.h changed 11.5% diff
src/gromacs/gmxlib/nonbonded/nb_free_energy.h changed 4.6% diff
src/gromacs/gmxlib/nonbonded/nb_kernel.h changed 6.9% diff
src/gromacs/gmxlib/nrnb.h changed 2.8% diff
src/gromacs/gmxpreprocess/add_par.h changed 5.4% diff
src/gromacs/gmxpreprocess/convparm.h changed 5.1% diff
src/gromacs/gmxpreprocess/gen_ad.h changed 11.4% diff
src/gromacs/gmxpreprocess/gen_maxwell_velocities.h changed 15.8% diff
src/gromacs/gmxpreprocess/gen_vsite.h changed 5.5% diff
src/gromacs/gmxpreprocess/genhydro.h changed 10.0% diff
src/gromacs/gmxpreprocess/gpp_atomtype.h changed 2.1% diff
src/gromacs/gmxpreprocess/gpp_nextnb.h changed 9.8% diff
src/gromacs/gmxpreprocess/grompp_impl.h changed 3.5% diff
src/gromacs/gmxpreprocess/hackblock.h changed 1.8% diff
src/gromacs/gmxpreprocess/pdb2top.h changed 16.1% diff
src/gromacs/gmxpreprocess/pgutil.h changed 50.6% diff
src/gromacs/gmxpreprocess/readir.h changed 30.7% diff
src/gromacs/gmxpreprocess/resall.h changed 12.1% diff
src/gromacs/gmxpreprocess/ter_db.h changed 4.4% diff
src/gromacs/gmxpreprocess/tomorse.h changed 6.9% diff
src/gromacs/gmxpreprocess/topdirs.h changed 3.2% diff
src/gromacs/gmxpreprocess/topio.h changed 12.0% diff
src/gromacs/gmxpreprocess/toppush.h changed 2.7% diff
src/gromacs/gmxpreprocess/topshake.h changed 13.9% diff
src/gromacs/gmxpreprocess/toputil.h changed 5.8% diff
src/gromacs/gmxpreprocess/vsite_parm.h changed 24.3% diff
src/gromacs/gmxpreprocess/xlate.h changed 5.3% diff
src/gromacs/gpu_utils/clfftinitializer.h changed 3.1% diff
src/gromacs/gpu_utils/device_context.h added
src/gromacs/gpu_utils/device_stream.h added
src/gromacs/gpu_utils/device_stream_manager.h added
src/gromacs/gpu_utils/devicebuffer.h changed 5.9% diff
src/gromacs/gpu_utils/devicebuffer_datatype.h changed 46.2% diff
src/gromacs/gpu_utils/devicebuffer_ocl.h changed 50.3% diff
src/gromacs/gpu_utils/devicebuffer_sycl.h added
src/gromacs/gpu_utils/gmxsycl.h added
src/gromacs/gpu_utils/gpu_macros.h changed 37.2% diff
src/gromacs/gpu_utils/gpu_testutils.h removed
src/gromacs/gpu_utils/gpu_utils.h changed 59.9% diff
src/gromacs/gpu_utils/gpueventsynchronizer_ocl.h changed 11.7% diff
src/gromacs/gpu_utils/gpueventsynchronizer_sycl.h added
src/gromacs/gpu_utils/gpuregiontimer.h changed 7.0% diff
src/gromacs/gpu_utils/gpuregiontimer_ocl.h changed 13.9% diff
src/gromacs/gpu_utils/gpuregiontimer_sycl.h added
src/gromacs/gpu_utils/gputraits.h changed 13.9% diff
src/gromacs/gpu_utils/gputraits_ocl.h changed 19.4% diff
src/gromacs/gpu_utils/gputraits_sycl.h added
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src/gromacs/trajectory/energyframe.h changed 3.2% diff
src/gromacs/trajectory/trajectoryframe.h changed 4.6% diff
src/gromacs/trajectoryanalysis/analysismodule.h changed 1.5% diff
src/gromacs/trajectoryanalysis/analysissettings_impl.h changed 5.5% diff
src/gromacs/trajectoryanalysis/cmdlinerunner.h changed 2.6% diff
src/gromacs/trajectoryanalysis/modules/angle.h changed 6.1% diff
src/gromacs/trajectoryanalysis/modules/distance.h changed 6.1% diff
src/gromacs/trajectoryanalysis/runnercommon.h changed 3.4% diff
src/gromacs/trajectoryanalysis/topologyinformation.h changed 3.5% diff
src/gromacs/utility.h changed 1.9% diff
src/gromacs/utility/allocator.h changed 2.2% diff
src/gromacs/utility/any.h changed 2.5% diff
src/gromacs/utility/arrayref.h changed 24.2% diff
src/gromacs/utility/basedefinitions.h changed 5.1% diff
src/gromacs/utility/baseversion.h changed 7.5% diff
src/gromacs/utility/baseversion_gen.h changed 5.1% diff
src/gromacs/utility/binaryinformation.h changed 2.7% diff
src/gromacs/utility/classhelpers.h changed 12.9% diff
src/gromacs/utility/compare.h changed 4.0% diff
src/gromacs/utility/cstringutil.h changed 2.3% diff
src/gromacs/utility/defaultinitializationallocator.h changed 7.2% diff
src/gromacs/utility/dir_separator.h changed 5.6% diff
src/gromacs/utility/enumerationhelpers.h changed 16.7% diff
src/gromacs/utility/errorcodes.h changed 5.8% diff
src/gromacs/utility/exceptions.h changed 5.0% diff
src/gromacs/utility/filestream.h changed 4.4% diff
src/gromacs/utility/fixedcapacityvector.h changed 0.9% diff
src/gromacs/utility/flags.h changed 9.0% diff
src/gromacs/utility/gmxmpi.h changed 3.9% diff
src/gromacs/utility/gmxomp.h changed 3.4% diff
src/gromacs/utility/inmemoryserializer.h changed 1.7% diff
src/gromacs/utility/iserializer.h changed 1.4% diff
src/gromacs/utility/listoflists.h added
src/gromacs/utility/loggerbuilder.h changed 3.5% diff
src/gromacs/utility/mdmodulenotification-impl.h added
src/gromacs/utility/mdmodulenotification.h changed 63.0% diff
src/gromacs/utility/mpiinplacebuffers.h removed
src/gromacs/utility/path.h changed 4.3% diff
src/gromacs/utility/range.h changed 6.3% diff
src/gromacs/utility/real.h changed 2.2% diff
src/gromacs/utility/smalloc.h changed 3.9% diff
src/gromacs/utility/snprintf.h changed 6.3% diff
src/gromacs/utility/strconvert.h changed 68.8% diff
src/gromacs/utility/template_mp.h added
src/gromacs/utility/unique_cptr.h changed 4.8% diff
src/programs/mdrun/mdrun_main.h changed 79.6% diff
src/programs/mdrun/tests/comparison_helpers.h added
src/programs/mdrun/tests/energycomparison.h changed 31.6% diff
src/programs/mdrun/tests/energyreader.h changed 1.8% diff
src/programs/mdrun/tests/moduletest.h changed 22.7% diff
src/programs/mdrun/tests/multisimtest.h changed 6.3% diff
src/programs/mdrun/tests/simulatorcomparison.h changed 36.6% diff
src/programs/mdrun/tests/trajectorycomparison.h changed 49.5% diff
src/programs/view/manager.h changed 3.3% diff
src/programs/view/nmol.h changed 4.2% diff
src/testutils/cmdlinetest.h changed 0.8% diff
src/testutils/refdata.h changed 7.9% diff
src/testutils/stringtest.h changed 3.4% diff
src/testutils/test_device.h added
src/testutils/test_hardware_environment.h added
src/testutils/testasserts.h changed 0.5% diff
src/testutils/testfilemanager.h changed 1.6% diff
src/testutils/testinit.h changed 18.6% diff
src/testutils/testmatchers.h changed 8.2% diff
src/testutils/testoptions.h changed 5.7% diff

C Programs (90 of 268):

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docs/doxygen/lib/modularsimulator.md changed 79.8% diff
share/top/amber03.ff/tip5p.itp changed 3.5% diff
share/top/amber94.ff/tip5p.itp changed 3.5% diff
share/top/amber96.ff/tip5p.itp changed 3.5% diff
share/top/amber99.ff/tip5p.itp changed 3.5% diff
share/top/amber99sb-ildn.ff/tip5p.itp changed 3.5% diff
share/top/amber99sb.ff/tip5p.itp changed 3.5% diff
share/top/amberGS.ff/tip5p.itp changed 3.5% diff
share/top/charmm27.ff/tip5p.itp changed 3.5% diff
share/top/oplsaa.ff/tip5p.itp changed 3.6% diff
src/external/googletest/googlemock/docs/CheatSheet.md changed 2.3% diff
src/external/googletest/googlemock/docs/CookBook.md changed 7.6% diff
src/external/googletest/googlemock/docs/ForDummies.md changed 3.6% diff
src/external/googletest/googlemock/docs/FrequentlyAskedQuestions.md changed 0.8% diff
src/external/googletest/googletest/docs/advanced.md added
src/external/googletest/googletest/docs/AdvancedGuide.md removed
src/external/googletest/googletest/docs/PumpManual.md changed 8.6% diff
src/gromacs/domdec/gpuhaloexchange_impl.cu changed 43.7% diff
src/gromacs/domdec/gpuhaloexchange_impl.cuh changed 17.2% diff
src/gromacs/ewald/pme.cuh changed 22.5% diff
src/gromacs/ewald/pme_calculate_splines.cuh renamed 31.0% diff
src/gromacs/ewald/pme_gpu_calculate_splines.cuh
src/gromacs/ewald/pme_coordinate_receiver_gpu_impl.cu changed 12.8% diff
src/gromacs/ewald/pme_force_sender_gpu_impl.cu changed 10.0% diff
src/gromacs/ewald/pme_gather.clh changed 58.6% diff
src/gromacs/ewald/pme_gather.cu changed 64.9% diff
src/gromacs/ewald/pme_gpu_3dfft.cu changed 9.4% diff
src/gromacs/ewald/pme_gpu_program_impl.cu changed 100.0% diff
src/gromacs/ewald/pme_gpu_utils.clh renamed 22.4% diff
src/gromacs/ewald/pme_gpu_calculate_splines.clh
src/gromacs/ewald/pme_pp_comm_gpu_impl.cu changed 18.3% diff
src/gromacs/ewald/pme_program.cl changed 78.0% diff
src/gromacs/ewald/pme_solve.clh changed 23.4% diff
src/gromacs/ewald/pme_solve.cu changed 14.9% diff
src/gromacs/ewald/pme_spread.clh changed 27.5% diff
src/gromacs/ewald/pme_spread.cu changed 50.6% diff
src/gromacs/gpu_utils/cuda_arch_utils.cuh changed 17.8% diff
src/gromacs/gpu_utils/cudautils.cu removed
src/gromacs/gpu_utils/cudautils.cuh changed 44.2% diff
src/gromacs/gpu_utils/device_stream.cu added
src/gromacs/gpu_utils/devicebuffer.cuh changed 70.8% diff
src/gromacs/gpu_utils/gpu_utils.cu changed 65.3% diff
src/gromacs/gpu_utils/gpu_vec.cuh removed
src/gromacs/gpu_utils/gpueventsynchronizer.cuh changed 26.3% diff
src/gromacs/gpu_utils/gpuregiontimer.cuh changed 10.8% diff
src/gromacs/gpu_utils/gputraits.cuh changed 19.1% diff
src/gromacs/gpu_utils/pinning.cu changed 31.5% diff
src/gromacs/gpu_utils/pmalloc_cuda.cu changed 9.6% diff
src/gromacs/gpu_utils/tests/devicetransfers.cu changed 34.1% diff
src/gromacs/gpu_utils/tests/typecasts_runner.cu added
src/gromacs/gpu_utils/typecasts.cuh added
src/gromacs/gpu_utils/vectype_ops.cuh changed 45.4% diff
src/gromacs/hardware/device_management.cu added
src/gromacs/listed_forces/gpubonded_impl.cu changed 43.5% diff
src/gromacs/listed_forces/gpubondedkernels.cu changed 35.1% diff
src/gromacs/mdlib/gpuforcereduction_impl.cu added
src/gromacs/mdlib/gpuforcereduction_impl.cuh added
src/gromacs/mdlib/leapfrog_cuda.cu renamed 19.0% diff
src/gromacs/mdlib/leapfrog_gpu.cu
src/gromacs/mdlib/leapfrog_cuda.cuh removed
src/gromacs/mdlib/lincs_cuda.cu renamed 8.7% diff
src/gromacs/mdlib/lincs_gpu.cu
src/gromacs/mdlib/lincs_cuda.cuh renamed 19.6% diff
src/gromacs/mdlib/lincs_gpu.cuh
src/gromacs/mdlib/settle_cuda.cu renamed 19.1% diff
src/gromacs/mdlib/settle_gpu.cu
src/gromacs/mdlib/settle_cuda.cuh renamed 53.3% diff
src/gromacs/mdlib/settle_gpu.cuh
src/gromacs/mdlib/tests/constrtestrunners.cu changed 38.8% diff
src/gromacs/mdlib/tests/leapfrogtestrunners.cu removed
src/gromacs/mdlib/tests/settletestrunners.cu changed 48.3% diff
src/gromacs/mdlib/update_constrain_cuda_impl.cu renamed 67.8% diff
src/gromacs/mdlib/update_constrain_gpu_impl.cu
src/gromacs/nbnxm/cuda/nbnxm_buffer_ops_kernels.cuh changed 32.1% diff
src/gromacs/nbnxm/cuda/nbnxm_cuda.cu changed 24.4% diff
src/gromacs/nbnxm/cuda/nbnxm_cuda_data_mgmt.cu changed 57.0% diff
src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel.cuh changed 8.5% diff
src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel_pruneonly.cu changed 13.8% diff
src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel_pruneonly.cuh changed 8.7% diff
src/gromacs/nbnxm/cuda/nbnxm_cuda_kernel_utils.cuh changed 16.3% diff
src/gromacs/nbnxm/cuda/nbnxm_cuda_kernels.cuh changed 1.3% diff
src/gromacs/nbnxm/kernel_file_generator/kernel_simd_template.h.pre changed 6.2% diff
src/gromacs/nbnxm/opencl/nbnxm_ocl_kernel.clh changed 11.1% diff
src/gromacs/nbnxm/opencl/nbnxm_ocl_kernel_pruneonly.clh changed 10.6% diff
src/gromacs/nbnxm/opencl/nbnxm_ocl_kernel_utils.clh changed 26.2% diff
src/gromacs/nbnxm/opencl/nbnxm_ocl_kernels.clh changed 1.3% diff
src/gromacs/pbcutil/pbc_aiuc_cuda.cuh changed 15.6% diff
src/gromacs/utility/cuda_version_information.cu changed 6.4% diff
src/testutils/simulationdatabase/freeenergy/relative-position-restraints/topol.top added
src/testutils/simulationdatabase/one-tip5p.top changed 3.7% diff

C++ Programs (832 of 1585):

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api/gmxapi/cpp/resourceassignment.cpp added
api/nblib/box.cpp added
api/nblib/forcecalculator.cpp added
api/nblib/gmxcalculator.cpp added
api/nblib/gmxsetup.cpp added
api/nblib/integrator.cpp added
api/nblib/interactions.cpp added
api/nblib/listed_forces/calculator.cpp added
api/nblib/listed_forces/tests/bondtypes.cpp added
api/nblib/listed_forces/tests/calculator.cpp added
api/nblib/listed_forces/tests/conversions.cpp added
api/nblib/listed_forces/tests/helpers.cpp added
api/nblib/listed_forces/tests/kernels.cpp added
api/nblib/listed_forces/tests/transformations.cpp added
api/nblib/listed_forces/tests/typetests.cpp added
api/nblib/listed_forces/transformations.cpp added
api/nblib/molecules.cpp added
api/nblib/particlesequencer.cpp added
api/nblib/particletype.cpp added
api/nblib/samples/argon-forces-integration.cpp added
api/nblib/samples/methane-water-integration.cpp added
api/nblib/simulationstate.cpp added
api/nblib/tests/box.cpp added
api/nblib/tests/gmxcalculator.cpp added
api/nblib/tests/integrator.cpp added
api/nblib/tests/interactions.cpp added
api/nblib/tests/molecules.cpp added
api/nblib/tests/nbkernelsystem.cpp added
api/nblib/tests/nbnxnsetup.cpp added
api/nblib/tests/particletype.cpp added
api/nblib/tests/pbcholder.cpp added
api/nblib/tests/simstate.cpp added
api/nblib/tests/testhelpers.cpp added
api/nblib/tests/testsystems.cpp added
api/nblib/tests/topology.cpp added
api/nblib/topology.cpp added
api/nblib/topologyhelpers.cpp added
api/nblib/util/setup.cpp added
api/nblib/util/tests/setup.cpp added
api/nblib/util/tests/traits.cpp added
cmake/TestARMv7.cpp removed
cmake/TestARMv7CycleCounters.cpp removed
cmake/TestAtomics.cpp removed
cmake/TestPipes.cpp changed 100.0% diff
python_packaging/src/gmxapi/export_context.cpp changed 2.4% diff
python_packaging/src/gmxapi/export_tprfile.cpp changed 2.2% diff
python_packaging/src/gmxapi/pycontext.cpp changed 3.8% diff
share/template/template.cpp changed 2.1% diff
src/api/cpp/context.cpp moved 87.2% diff
api/gmxapi/cpp/context.cpp
src/api/cpp/exceptions.cpp moved 3.2% diff
api/gmxapi/cpp/exceptions.cpp
src/api/cpp/gmxapi.cpp moved 4.1% diff
api/gmxapi/cpp/gmxapi.cpp
src/api/cpp/md.cpp moved 1.5% diff
api/gmxapi/cpp/md.cpp
src/api/cpp/mdmodule.cpp moved 3.6% diff
api/gmxapi/cpp/mdmodule.cpp
src/api/cpp/mdsignals.cpp moved 1.2% diff
api/gmxapi/cpp/mdsignals.cpp
src/api/cpp/session.cpp moved 14.1% diff
api/gmxapi/cpp/session.cpp
src/api/cpp/status.cpp moved 2.1% diff
api/gmxapi/cpp/status.cpp
src/api/cpp/system.cpp moved 1.7% diff
api/gmxapi/cpp/system.cpp
src/api/cpp/tests/context.cpp added
src/api/cpp/tests/restraint.cpp changed 1.9% diff
src/api/cpp/tests/runner.cpp changed 4.3% diff
src/api/cpp/tests/stopsignaler.cpp changed 1.8% diff
src/api/cpp/tests/version.cpp changed 2.5% diff
src/api/cpp/tpr.cpp moved 1.5% diff
api/gmxapi/cpp/tpr.cpp
src/api/cpp/version.cpp moved 2.6% diff
api/gmxapi/cpp/version.cpp
src/api/cpp/workflow.cpp moved 4.1% diff
api/gmxapi/cpp/workflow.cpp
src/api/cpp/workflow/tests/workflow.cpp changed 12.2% diff
src/external/clFFT/src/statTimer/statisticalTimer.CPU.cpp changed 0.6% diff
src/external/clFFT/src/statTimer/statisticalTimer.GPU.cpp changed 0.3% diff
src/external/googletest/googletest/src/gtest-all.cc changed 4.5% diff
src/external/googletest/googletest/src/gtest-death-test.cc changed 18.3% diff
src/external/googletest/googletest/src/gtest-filepath.cc changed 2.6% diff
src/external/googletest/googletest/src/gtest-port.cc changed 10.8% diff
src/external/googletest/googletest/src/gtest-printers.cc changed 24.2% diff
src/external/googletest/googletest/src/gtest-test-part.cc changed 10.9% diff
src/external/googletest/googletest/src/gtest-typed-test.cc changed 1.2% diff
src/external/googletest/googletest/src/gtest.cc changed 16.6% diff
src/external/googletest/googletest/src/gtest_main.cc changed 3.0% diff
src/gromacs/analysisdata/abstractdata.cpp changed 2.4% diff
src/gromacs/analysisdata/arraydata.cpp changed 2.4% diff
src/gromacs/analysisdata/datamodulemanager.cpp changed 1.5% diff
src/gromacs/analysisdata/dataproxy.cpp changed 2.9% diff
src/gromacs/analysisdata/datastorage.cpp changed 0.5% diff
src/gromacs/analysisdata/modules/average.cpp changed 1.8% diff
src/gromacs/analysisdata/modules/histogram.cpp changed 0.6% diff
src/gromacs/analysisdata/modules/lifetime.cpp changed 1.5% diff
src/gromacs/analysisdata/modules/plot.cpp changed 7.8% diff
src/gromacs/analysisdata/tests/analysisdata.cpp changed 0.9% diff
src/gromacs/analysisdata/tests/datatest.cpp changed 5.2% diff
src/gromacs/analysisdata/tests/mock_datamodule.cpp changed 0.6% diff
src/gromacs/applied_forces/awh/biasgrid.cpp added
src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp added
src/gromacs/applied_forces/awh/tests/biasgrid.cpp added
src/gromacs/applied_forces/densityfitting.cpp moved 36.1% diff
src/gromacs/applied_forces/densityfitting/densityfitting.cpp
src/gromacs/applied_forces/densityfitting/densityfittingforceprovider.cpp added
src/gromacs/applied_forces/densityfitting/tests/densityfittingforceprovider.cpp added
src/gromacs/applied_forces/densityfittingamplitudelookup.cpp moved 1.5% diff
src/gromacs/applied_forces/densityfitting/densityfittingamplitudelookup.cpp
src/gromacs/applied_forces/densityfittingforceprovider.cpp removed
src/gromacs/applied_forces/densityfittingoptions.cpp moved 14.0% diff
src/gromacs/applied_forces/densityfitting/densityfittingoptions.cpp
src/gromacs/applied_forces/densityfittingoutputprovider.cpp moved 3.0% diff
src/gromacs/applied_forces/densityfitting/densityfittingoutputprovider.cpp
src/gromacs/applied_forces/densityfittingparameters.cpp moved 2.6% diff
src/gromacs/applied_forces/densityfitting/densityfittingparameters.cpp
src/gromacs/applied_forces/electricfield.cpp changed 2.9% diff
src/gromacs/applied_forces/tests/densityfitting.cpp moved 4.5% diff
src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp
src/gromacs/applied_forces/tests/densityfittingamplitudelookup.cpp moved 3.9% diff
src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp
src/gromacs/applied_forces/tests/densityfittingoptions.cpp moved 1.9% diff
src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp
src/gromacs/applied_forces/tests/electricfield.cpp changed 7.9% diff
src/gromacs/awh/awh.cpp moved 46.2% diff
src/gromacs/applied_forces/awh/awh.cpp
src/gromacs/awh/bias.cpp moved 23.9% diff
src/gromacs/applied_forces/awh/bias.cpp
src/gromacs/awh/biasparams.cpp moved 35.5% diff
src/gromacs/applied_forces/awh/biasparams.cpp
src/gromacs/awh/biassharing.cpp moved 7.8% diff
src/gromacs/applied_forces/awh/biassharing.cpp
src/gromacs/awh/biasstate.cpp moved 20.5% diff
src/gromacs/applied_forces/awh/biasstate.cpp
src/gromacs/awh/biaswriter.cpp moved 1.1% diff
src/gromacs/applied_forces/awh/biaswriter.cpp
src/gromacs/awh/coordstate.cpp moved 6.5% diff
src/gromacs/applied_forces/awh/coordstate.cpp
src/gromacs/awh/correlationgrid.cpp moved 1.8% diff
src/gromacs/applied_forces/awh/correlationgrid.cpp
src/gromacs/awh/correlationhistory.cpp moved 0.9% diff
src/gromacs/applied_forces/awh/correlationhistory.cpp
src/gromacs/awh/correlationtensor.cpp moved 0.9% diff
src/gromacs/applied_forces/awh/correlationtensor.cpp
src/gromacs/awh/grid.cpp removed
src/gromacs/awh/histogramsize.cpp moved 1.1% diff
src/gromacs/applied_forces/awh/histogramsize.cpp
src/gromacs/awh/pointstate.cpp moved 9.1% diff
src/gromacs/applied_forces/awh/pointstate.cpp
src/gromacs/awh/read_params.cpp moved 62.6% diff
src/gromacs/applied_forces/awh/read_params.cpp
src/gromacs/awh/tests/bias.cpp moved 7.8% diff
src/gromacs/applied_forces/awh/tests/bias.cpp
src/gromacs/awh/tests/biasstate.cpp moved 9.1% diff
src/gromacs/applied_forces/awh/tests/biasstate.cpp
src/gromacs/awh/tests/grid.cpp removed
src/gromacs/commandline/cmdlinehelpcontext.cpp changed 2.3% diff
src/gromacs/commandline/cmdlinehelpmodule.cpp changed 0.5% diff
src/gromacs/commandline/cmdlineinit.cpp changed 2.5% diff
src/gromacs/commandline/cmdlinemodulemanager.cpp changed 0.9% diff
src/gromacs/commandline/cmdlineoptionsmodule.cpp changed 1.6% diff
src/gromacs/commandline/cmdlineparser.cpp changed 2.2% diff
src/gromacs/commandline/cmdlineprogramcontext.cpp changed 1.1% diff
src/gromacs/commandline/filenm.cpp changed 4.0% diff
src/gromacs/commandline/pargs.cpp changed 8.3% diff
src/gromacs/commandline/shellcompletions.cpp changed 1.5% diff
src/gromacs/commandline/tests/cmdlinehelpwriter.cpp changed 5.6% diff
src/gromacs/commandline/tests/cmdlinemodulemanager.cpp changed 2.7% diff
src/gromacs/commandline/tests/cmdlineprogramcontext.cpp changed 3.0% diff
src/gromacs/commandline/tests/pargs.cpp changed 0.8% diff
src/gromacs/commandline/viewit.cpp changed 3.1% diff
src/gromacs/compat/tests/mp11.cpp added
src/gromacs/compat/tests/optional.cpp removed
src/gromacs/compat/tests/string_view.cpp removed
src/gromacs/coordinateio/coordinatefile.cpp changed 1.5% diff
src/gromacs/coordinateio/outputadapters/setatoms.cpp changed 3.3% diff
src/gromacs/coordinateio/requirements.cpp changed 23.0% diff
src/gromacs/coordinateio/tests/setatoms.cpp changed 2.0% diff
src/gromacs/coordinateio/tests/setbothtime.cpp changed 2.0% diff
src/gromacs/coordinateio/tests/setstarttime.cpp changed 2.5% diff
src/gromacs/coordinateio/tests/settimestep.cpp changed 3.0% diff
src/gromacs/correlationfunctions/autocorr.cpp changed 0.6% diff
src/gromacs/correlationfunctions/integrate.cpp changed 3.3% diff
src/gromacs/correlationfunctions/tests/autocorr.cpp changed 7.0% diff
src/gromacs/domdec/box.cpp changed 5.8% diff
src/gromacs/domdec/cellsizes.cpp changed 3.2% diff
src/gromacs/domdec/collect.cpp changed 14.1% diff
src/gromacs/domdec/distribute.cpp changed 5.0% diff
src/gromacs/domdec/domdec.cpp changed 10.0% diff
src/gromacs/domdec/domdec_constraints.cpp changed 23.4% diff
src/gromacs/domdec/domdec_setup.cpp changed 7.1% diff
src/gromacs/domdec/domdec_specatomcomm.cpp changed 6.3% diff
src/gromacs/domdec/domdec_topology.cpp changed 27.9% diff
src/gromacs/domdec/domdec_vsite.cpp changed 22.0% diff
src/gromacs/domdec/dump.cpp changed 5.0% diff
src/gromacs/domdec/gpuhaloexchange_impl.cpp changed 25.9% diff
src/gromacs/domdec/mdsetup.cpp changed 37.8% diff
src/gromacs/domdec/partition.cpp changed 4.0% diff
src/gromacs/domdec/redistribute.cpp changed 4.1% diff
src/gromacs/domdec/tests/haloexchange_mpi.cpp added
src/gromacs/domdec/tests/localatomsetmanager.cpp changed 3.4% diff
src/gromacs/domdec/utility.cpp changed 24.3% diff
src/gromacs/essentialdynamics/edsam.cpp changed 2.4% diff
src/gromacs/ewald/calculate_spline_moduli.cpp changed 2.0% diff
src/gromacs/ewald/ewald.cpp changed 1.7% diff
src/gromacs/ewald/long_range_correction.cpp changed 2.0% diff
src/gromacs/ewald/pme.cpp changed 20.8% diff
src/gromacs/ewald/pme_coordinate_receiver_gpu_impl.cpp changed 21.4% diff
src/gromacs/ewald/pme_force_sender_gpu_impl.cpp changed 18.7% diff
src/gromacs/ewald/pme_gather.cpp changed 1.4% diff
src/gromacs/ewald/pme_gpu.cpp changed 38.3% diff
src/gromacs/ewald/pme_gpu_3dfft_ocl.cpp changed 13.3% diff
src/gromacs/ewald/pme_gpu_internal.cpp changed 52.5% diff
src/gromacs/ewald/pme_gpu_program.cpp changed 19.3% diff
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src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp added
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src/testutils/simulationdatabase/lysozyme.pdb changed 10.3% diff
tests/physicalvalidation/systems/ens_argon_md_verlet_pme_vr_cr/input/system.gro added
tests/physicalvalidation/systems/ens_argon_md_verlet_pme_vr_cr/input/system.mdp added
tests/physicalvalidation/systems/ens_argon_md_verlet_pme_vr_cr/input/system.top added
tests/physicalvalidation/systems/ens_water_md_verlet_settle_pme_vr_cr/input/system.gro added
tests/physicalvalidation/systems/ens_water_md_verlet_settle_pme_vr_cr/input/system.mdp added
tests/physicalvalidation/systems/ens_water_md_verlet_settle_pme_vr_cr/input/system.top added

Other Files (5 of 27):

NameStatusDeltaVisual Diff
src/testutils/simulationdatabase/freeenergy/relative-position-restraints/no-nb-gpu-support added
src/testutils/simulationdatabase/freeenergy/relative/no-nb-gpu-support added
src/testutils/simulationdatabase/freeenergy/restraints/no-nb-gpu-support added
src/testutils/simulationdatabase/freeenergy/simtemp/no-nb-gpu-support added
src/testutils/simulationdatabase/freeenergy/vdwalone/no-nb-gpu-support added

Packages Compared:

gromacs-2020.5.tar.gz
gromacs-2021.tar.gz


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