"Fossies" - the Fresh Open Source Software Archive  

Source code changes report for "GROMACS" between the packages
gromacs-5.1.3.tar.gz and gromacs-2016.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). 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).

Summary:

The "GROMACS" source code changed by about 17.3% and now consists of 5882 files.

Related Informations:

None found by Fossies.

Changes In Files (According File Type):

File TypeTotalAddedRemovedChanged
Header file 1133 254 282 318
C program 2064 19 655 1278
C++ program 1054 711 16 269
Patch 2 0 0 0
Fortran program 3 0 0 0
Perl program 5 0 0 0
Python program 30 7 1 17
Shell program 16 0 2 2
Awk program 4 0 0 0
Python compiled program 1 0 0 1
Automake file 3 0 0 0
CMake file 191 16 9 81
Configuration file 1 0 0 1
Lex program 1 0 0 1
Makefile 2 0 0 0
Man page 96 0 0 96
XML document 306 71 4 35
Yacc program 1 0 0 1
BibTeX document 3 0 0 1
DOS Batch file 3 0 1 0
Doxygen file 8 0 0 1
DTD file 1 0 0 0
MS office document 15 0 0 0
PostScript file 63 0 0 0
RST file 32 4 0 18
TeX document 18 0 0 5
XML style sheet 9 0 0 6
YAML file 1 0 0 0
Data file 51 0 2 0
Image file 5 0 0 0
PDF file 6 0 0 0
Vector Image file 42 0 0 0
Directory 211 16 27 0
Information file 4 0 0 1
License 6 0 1 1
Readme file 17 3 3 2
Text file 454 24 1 12
Other 20 0 0 0
Total Files5882112510042147



Header Files (854 of 1133):

NameStatusDeltaVisual Diff
src/external/boost/boost/assert.hpp removed
src/external/boost/boost/checked_delete.hpp removed
src/external/boost/boost/config.hpp removed
src/external/boost/boost/config/abi/borland_prefix.hpp removed
src/external/boost/boost/config/abi/borland_suffix.hpp removed
src/external/boost/boost/config/abi/msvc_prefix.hpp removed
src/external/boost/boost/config/abi/msvc_suffix.hpp removed
src/external/boost/boost/config/abi_prefix.hpp removed
src/external/boost/boost/config/abi_suffix.hpp removed
src/external/boost/boost/config/auto_link.hpp removed
src/external/boost/boost/config/compiler/borland.hpp removed
src/external/boost/boost/config/compiler/clang.hpp removed
src/external/boost/boost/config/compiler/codegear.hpp removed
src/external/boost/boost/config/compiler/comeau.hpp removed
src/external/boost/boost/config/compiler/common_edg.hpp removed
src/external/boost/boost/config/compiler/compaq_cxx.hpp removed
src/external/boost/boost/config/compiler/cray.hpp removed
src/external/boost/boost/config/compiler/digitalmars.hpp removed
src/external/boost/boost/config/compiler/gcc.hpp removed
src/external/boost/boost/config/compiler/gcc_xml.hpp removed
src/external/boost/boost/config/compiler/generic.hpp removed
src/external/boost/boost/config/compiler/greenhills.hpp removed
src/external/boost/boost/config/compiler/hp_acc.hpp removed
src/external/boost/boost/config/compiler/intel.hpp removed
src/external/boost/boost/config/compiler/kai.hpp removed
src/external/boost/boost/config/compiler/metrowerks.hpp removed
src/external/boost/boost/config/compiler/mpw.hpp removed
src/external/boost/boost/config/compiler/nvcc.hpp removed
src/external/boost/boost/config/compiler/pathscale.hpp removed
src/external/boost/boost/config/compiler/pgi.hpp removed
src/external/boost/boost/config/compiler/sgi_mipspro.hpp removed
src/external/boost/boost/config/compiler/sunpro_cc.hpp removed
src/external/boost/boost/config/compiler/vacpp.hpp removed
src/external/boost/boost/config/compiler/visualc.hpp removed
src/external/boost/boost/config/no_tr1/cmath.hpp removed
src/external/boost/boost/config/no_tr1/complex.hpp removed
src/external/boost/boost/config/no_tr1/functional.hpp removed
src/external/boost/boost/config/no_tr1/memory.hpp removed
src/external/boost/boost/config/no_tr1/utility.hpp removed
src/external/boost/boost/config/platform/aix.hpp removed
src/external/boost/boost/config/platform/amigaos.hpp removed
src/external/boost/boost/config/platform/beos.hpp removed
src/external/boost/boost/config/platform/bsd.hpp removed
src/external/boost/boost/config/platform/cray.hpp removed
src/external/boost/boost/config/platform/cygwin.hpp removed
src/external/boost/boost/config/platform/hpux.hpp removed
src/external/boost/boost/config/platform/irix.hpp removed
src/external/boost/boost/config/platform/linux.hpp removed
src/external/boost/boost/config/platform/macos.hpp removed
src/external/boost/boost/config/platform/qnxnto.hpp removed
src/external/boost/boost/config/platform/solaris.hpp removed
src/external/boost/boost/config/platform/symbian.hpp removed
src/external/boost/boost/config/platform/vms.hpp removed
src/external/boost/boost/config/platform/vxworks.hpp removed
src/external/boost/boost/config/platform/win32.hpp removed
src/external/boost/boost/config/posix_features.hpp removed
src/external/boost/boost/config/requires_threads.hpp removed
src/external/boost/boost/config/select_compiler_config.hpp removed
src/external/boost/boost/config/select_platform_config.hpp removed
src/external/boost/boost/config/select_stdlib_config.hpp removed
src/external/boost/boost/config/stdlib/dinkumware.hpp removed
src/external/boost/boost/config/stdlib/libcomo.hpp removed
src/external/boost/boost/config/stdlib/libcpp.hpp removed
src/external/boost/boost/config/stdlib/libstdcpp3.hpp removed
src/external/boost/boost/config/stdlib/modena.hpp removed
src/external/boost/boost/config/stdlib/msl.hpp removed
src/external/boost/boost/config/stdlib/roguewave.hpp removed
src/external/boost/boost/config/stdlib/sgi.hpp removed
src/external/boost/boost/config/stdlib/stlport.hpp removed
src/external/boost/boost/config/stdlib/vacpp.hpp removed
src/external/boost/boost/config/suffix.hpp removed
src/external/boost/boost/config/user.hpp removed
src/external/boost/boost/config/warning_disable.hpp removed
src/external/boost/boost/current_function.hpp removed
src/external/boost/boost/detail/interlocked.hpp removed
src/external/boost/boost/detail/lightweight_mutex.hpp removed
src/external/boost/boost/detail/sp_typeinfo.hpp removed
src/external/boost/boost/detail/workaround.hpp removed
src/external/boost/boost/exception/all.hpp removed
src/external/boost/boost/exception/current_exception_cast.hpp removed
src/external/boost/boost/exception/detail/attribute_noreturn.hpp removed
src/external/boost/boost/exception/detail/clone_current_exception.hpp removed
src/external/boost/boost/exception/detail/error_info_impl.hpp removed
src/external/boost/boost/exception/detail/exception_ptr.hpp removed
src/external/boost/boost/exception/detail/is_output_streamable.hpp removed
src/external/boost/boost/exception/detail/object_hex_dump.hpp removed
src/external/boost/boost/exception/detail/type_info.hpp removed
src/external/boost/boost/exception/diagnostic_information.hpp removed
src/external/boost/boost/exception/errinfo_api_function.hpp removed
src/external/boost/boost/exception/errinfo_at_line.hpp removed
src/external/boost/boost/exception/errinfo_errno.hpp removed
src/external/boost/boost/exception/errinfo_file_handle.hpp removed
src/external/boost/boost/exception/errinfo_file_name.hpp removed
src/external/boost/boost/exception/errinfo_file_open_mode.hpp removed
src/external/boost/boost/exception/errinfo_nested_exception.hpp removed
src/external/boost/boost/exception/errinfo_type_info_name.hpp removed
src/external/boost/boost/exception/error_info.hpp removed
src/external/boost/boost/exception/exception.hpp removed
src/external/boost/boost/exception/get_error_info.hpp removed
src/external/boost/boost/exception/info.hpp removed
src/external/boost/boost/exception/to_string.hpp removed
src/external/boost/boost/exception/to_string_stub.hpp removed
src/external/boost/boost/exception_ptr.hpp removed
src/external/boost/boost/memory_order.hpp removed
src/external/boost/boost/scoped_ptr.hpp removed
src/external/boost/boost/shared_ptr.hpp removed
src/external/boost/boost/smart_ptr/bad_weak_ptr.hpp removed
src/external/boost/boost/smart_ptr/detail/atomic_count.hpp removed
src/external/boost/boost/smart_ptr/detail/atomic_count_gcc.hpp removed
src/external/boost/boost/smart_ptr/detail/atomic_count_gcc_x86.hpp removed
src/external/boost/boost/smart_ptr/detail/atomic_count_pthreads.hpp removed
src/external/boost/boost/smart_ptr/detail/atomic_count_sync.hpp removed
src/external/boost/boost/smart_ptr/detail/atomic_count_win32.hpp removed
src/external/boost/boost/smart_ptr/detail/lightweight_mutex.hpp removed
src/external/boost/boost/smart_ptr/detail/lwm_nop.hpp removed
src/external/boost/boost/smart_ptr/detail/lwm_pthreads.hpp removed
src/external/boost/boost/smart_ptr/detail/lwm_win32_cs.hpp removed
src/external/boost/boost/smart_ptr/detail/operator_bool.hpp removed
src/external/boost/boost/smart_ptr/detail/shared_count.hpp removed
src/external/boost/boost/smart_ptr/detail/shared_ptr_nmt.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_convertible.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_acc_ia64.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_aix.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_cw_ppc.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_gcc_ia64.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_gcc_mips.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_gcc_ppc.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_gcc_sparc.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_gcc_x86.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_nt.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_pt.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_snc_ps3.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_spin.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_sync.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_vacpp_ppc.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_base_w32.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_counted_impl.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_has_sync.hpp removed
src/external/boost/boost/smart_ptr/detail/sp_nullptr_t.hpp removed
src/external/boost/boost/smart_ptr/detail/spinlock.hpp removed
src/external/boost/boost/smart_ptr/detail/spinlock_gcc_arm.hpp removed
src/external/boost/boost/smart_ptr/detail/spinlock_nt.hpp removed
src/external/boost/boost/smart_ptr/detail/spinlock_pool.hpp removed
src/external/boost/boost/smart_ptr/detail/spinlock_pt.hpp removed
src/external/boost/boost/smart_ptr/detail/spinlock_sync.hpp removed
src/external/boost/boost/smart_ptr/detail/spinlock_w32.hpp removed
src/external/boost/boost/smart_ptr/detail/yield_k.hpp removed
src/external/boost/boost/smart_ptr/scoped_ptr.hpp removed
src/external/boost/boost/smart_ptr/shared_ptr.hpp removed
src/external/boost/boost/throw_exception.hpp removed
src/external/boost/boost/utility/addressof.hpp removed
src/external/boost/boost/utility/enable_if.hpp removed
src/external/boost/boost/version.hpp removed
src/external/gmock-1.7.0/include/gmock/gmock-spec-builders.h changed 0.2% diff
src/external/lmfit/lmcurve.h removed
src/external/lmfit/lmmin.h changed 17.4% diff
src/external/lmfit/lmstruct.h changed 9.0% diff
src/external/Random123-1.08/include/Random123/array.h removed
src/external/Random123-1.08/include/Random123/features/compilerfeatures.h removed
src/external/Random123-1.08/include/Random123/threefry.h removed
src/external/thread_mpi/include/thread_mpi/lock.h changed 1.9% diff
src/external/thread_mpi/include/thread_mpi/system_error.h changed 1.6% diff
src/external/tinyxml2/tinyxml2.h added
src/gromacs/analysisdata.h changed 9.5% diff
src/gromacs/analysisdata/abstractdata.h changed 1.7% diff
src/gromacs/analysisdata/analysisdata.h changed 2.7% diff
src/gromacs/analysisdata/datamodule.h changed 3.0% diff
src/gromacs/analysisdata/datamodulemanager.h changed 8.6% diff
src/gromacs/analysisdata/dataproxy.h changed 6.8% diff
src/gromacs/analysisdata/framelocaldata.h changed 1.9% diff
src/gromacs/analysisdata/modules/average.h changed 2.6% diff
src/gromacs/analysisdata/modules/displacement.h changed 5.6% diff
src/gromacs/analysisdata/modules/frameaverager.h changed 4.4% diff
src/gromacs/analysisdata/modules/histogram.h changed 1.9% diff
src/gromacs/analysisdata/modules/lifetime.h changed 2.9% diff
src/gromacs/analysisdata/modules/plot.h changed 2.6% diff
src/gromacs/analysisdata/tests/datatest.h changed 2.5% diff
src/gromacs/analysisdata/tests/mock_datamodule.h changed 7.1% diff
src/gromacs/commandline.h changed 5.5% diff
src/gromacs/commandline/cmdlinehelpcontext.h changed 5.5% diff
src/gromacs/commandline/cmdlinehelpmodule.h changed 8.9% diff
src/gromacs/commandline/cmdlinehelpwriter.h changed 16.6% diff
src/gromacs/commandline/cmdlineinit.h changed 5.8% diff
src/gromacs/commandline/cmdlinemodule.h changed 5.8% diff
src/gromacs/commandline/cmdlinemodulemanager-impl.h changed 3.0% diff
src/gromacs/commandline/cmdlinemodulemanager.h changed 4.0% diff
src/gromacs/commandline/cmdlineoptionsmodule.h changed 39.0% diff
src/gromacs/commandline/cmdlineparser.h changed 3.4% diff
src/gromacs/commandline/cmdlineprogramcontext.h changed 5.7% diff
src/gromacs/commandline/pargs.h changed 2.6% diff
src/gromacs/commandline/shellcompletions.h changed 4.1% diff
src/gromacs/commandline/tests/cmdlinemodulemanagertest.h changed 11.9% diff
src/gromacs/correlationfunctions/autocorr.h changed 2.9% diff
src/gromacs/correlationfunctions/expfit.h changed 6.2% diff
src/gromacs/correlationfunctions/gmx_lmcurve.h added
src/gromacs/domdec/domdec.h changed 39.6% diff
src/gromacs/domdec/domdec_constraints.h changed 19.3% diff
src/gromacs/domdec/domdec_internal.h changed 100.0% diff
src/gromacs/domdec/domdec_network.h changed 12.7% diff
src/gromacs/domdec/domdec_specatomcomm.h changed 12.5% diff
src/gromacs/domdec/domdec_struct.h added
src/gromacs/domdec/domdec_vsite.h changed 16.8% diff
src/gromacs/domdec/ga2la.h added
src/gromacs/domdec/hash.h added
src/gromacs/essentialdynamics/edsam.h changed 11.2% diff
src/gromacs/ewald/ewald.h changed 3.9% diff
src/gromacs/ewald/long-range-correction.h changed 2.8% diff
src/gromacs/ewald/pme-grid.h changed 2.6% diff
src/gromacs/ewald/pme-internal.h changed 1.6% diff
src/gromacs/ewald/pme-load-balancing.h changed 20.0% diff
src/gromacs/ewald/pme-simd.h changed 4.2% diff
src/gromacs/ewald/pme-simd4.h changed 63.4% diff
src/gromacs/ewald/pme-spline-work.h changed 8.3% diff
src/gromacs/ewald/pme.h changed 8.9% diff
src/gromacs/fft/fft.h changed 2.4% diff
src/gromacs/fft/fft5d.h changed 3.5% diff
src/gromacs/fileio/confio.h changed 50.4% diff
src/gromacs/fileio/enxio.h changed 5.5% diff
src/gromacs/fileio/espio.h added
src/gromacs/fileio/filenm.h moved 49.2% diff
src/gromacs/commandline/filenm.h
src/gromacs/fileio/filetypes.h added
src/gromacs/fileio/g96io.h added
src/gromacs/fileio/gmx_system_xdr.h renamed 1.3% diff
src/gromacs/fileio/gmx_internal_xdr.h
src/gromacs/fileio/gmxfio-impl.h added
src/gromacs/fileio/gmxfio-xdr.h added
src/gromacs/fileio/gmxfio.h changed 73.3% diff
src/gromacs/fileio/gmxfio_int.h removed
src/gromacs/fileio/groio.h added
src/gromacs/fileio/matio.h changed 2.7% diff
src/gromacs/fileio/mdoutf.h moved 23.1% diff
src/gromacs/mdlib/mdoutf.h
src/gromacs/fileio/oenv.h added
src/gromacs/fileio/pdbio.h changed 20.6% diff
src/gromacs/fileio/strdb.h moved 43.1% diff
src/gromacs/utility/strdb.h
src/gromacs/fileio/tngio.h changed 13.4% diff
src/gromacs/fileio/tngio_for_tools.h changed 5.3% diff
src/gromacs/fileio/tpxio.h changed 34.4% diff
src/gromacs/fileio/trajectory_writing.h moved 45.9% diff
src/gromacs/mdlib/trajectory_writing.h
src/gromacs/fileio/trnio.h renamed 72.4% diff
src/gromacs/fileio/trrio.h
src/gromacs/fileio/trx.h removed
src/gromacs/fileio/trxio.h changed 10.3% diff
src/gromacs/fileio/vmdio.h changed 16.5% diff
src/gromacs/fileio/writeps.h changed 4.2% diff
src/gromacs/fileio/xdrf.h changed 15.4% diff
src/gromacs/fileio/xtcio.h changed 28.9% diff
src/gromacs/fileio/xvgr.h changed 11.5% diff
src/gromacs/gmxana/binsearch.h changed 23.6% diff
src/gromacs/gmxana/cmat.h changed 13.6% diff
src/gromacs/gmxana/eigio.h changed 14.1% diff
src/gromacs/gmxana/fitahx.h changed 13.4% diff
src/gromacs/gmxana/geminate.h removed
src/gromacs/gmxana/gstat.h changed 5.1% diff
src/gromacs/gmxana/hxprops.h changed 21.4% diff
src/gromacs/gmxana/interf.h changed 6.3% diff
src/gromacs/gmxana/nrama.h changed 22.5% diff
src/gromacs/gmxana/nsfactor.h changed 14.0% diff
src/gromacs/gmxana/powerspect.h changed 5.8% diff
src/gromacs/gmxana/princ.h changed 20.8% diff
src/gromacs/gmxana/sfactor.h changed 15.8% diff
src/gromacs/gmxlib/cuda_tools/pmalloc_cuda.h moved 7.1% diff
src/gromacs/gpu_utils/pmalloc_cuda.h
src/gromacs/gmxlib/gpu_utils/gpu_macros.h moved 4.2% diff
src/gromacs/gpu_utils/gpu_macros.h
src/gromacs/gmxlib/gpu_utils/gpu_utils.h moved 15.0% diff
src/gromacs/gpu_utils/gpu_utils.h
src/gromacs/gmxlib/gpu_utils/ocl_compiler.h moved 52.1% diff
src/gromacs/gpu_utils/ocl_compiler.h
src/gromacs/gmxlib/nonbonded/nb_free_energy.h changed 9.3% diff
src/gromacs/gmxlib/nonbonded/nb_generic.h changed 9.0% diff
src/gromacs/gmxlib/nonbonded/nb_generic_adress.h removed
src/gromacs/gmxlib/nonbonded/nb_generic_cg.h changed 8.8% diff
src/gromacs/gmxlib/nonbonded/nb_kernel.h changed 5.0% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/kernelutil_x86_avx_128_fma_double.h changed 13.5% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_avx_128_fma_double.h changed 7.2% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/kernelutil_x86_avx_128_fma_single.h changed 22.5% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_avx_128_fma_single.h changed 7.2% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/kernelutil_x86_avx_256_double.h changed 10.4% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_avx_256_double.h changed 7.3% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/kernelutil_x86_avx_256_single.h changed 10.4% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_avx_256_single.h changed 7.3% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_allvsall.h changed 12.4% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_allvsallgb.h changed 12.4% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_c.h changed 11.4% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_sparc64_hpc_ace_double.h changed 7.2% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/kernelutil_x86_sse2_double.h changed 14.1% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_sse2_double.h changed 7.3% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/kernelutil_x86_sse2_single.h changed 10.3% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_sse2_single.h changed 7.3% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/kernelutil_x86_sse4_1_double.h changed 14.6% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_sse4_1_double.h changed 7.3% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/kernelutil_x86_sse4_1_single.h changed 10.2% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_sse4_1_single.h changed 7.3% diff
src/gromacs/gmxlib/nrnb.h added
src/gromacs/gmxlib/ocl_tools/oclutils.h moved 37.3% diff
src/gromacs/gpu_utils/oclutils.h
src/gromacs/gmxpreprocess/add_par.h changed 6.5% diff
src/gromacs/gmxpreprocess/calch.h changed 7.1% diff
src/gromacs/gmxpreprocess/convparm.h changed 5.2% diff
src/gromacs/gmxpreprocess/fflibutil.h changed 3.8% diff
src/gromacs/gmxpreprocess/gen_ad.h changed 7.9% diff
src/gromacs/gmxpreprocess/gen_maxwell_velocities.h changed 7.1% diff
src/gromacs/gmxpreprocess/gen_vsite.h changed 7.5% diff
src/gromacs/gmxpreprocess/genconf.h changed 7.5% diff
src/gromacs/gmxpreprocess/genhydro.h changed 17.0% diff
src/gromacs/gmxpreprocess/gmxcpp.h changed 2.3% diff
src/gromacs/gmxpreprocess/gpp_atomtype.h changed 5.5% diff
src/gromacs/gmxpreprocess/gpp_bond_atomtype.h changed 7.1% diff
src/gromacs/gmxpreprocess/gpp_nextnb.h changed 4.6% diff
src/gromacs/gmxpreprocess/grompp-impl.h changed 14.7% diff
src/gromacs/gmxpreprocess/grompp.h changed 8.4% diff
src/gromacs/gmxpreprocess/h_db.h changed 5.7% diff
src/gromacs/gmxpreprocess/hackblock.h changed 15.0% diff
src/gromacs/gmxpreprocess/hizzie.h changed 7.1% diff
src/gromacs/gmxpreprocess/insert-molecules.h changed 9.1% diff
src/gromacs/gmxpreprocess/nm2type.h changed 5.3% diff
src/gromacs/gmxpreprocess/notset.h added
src/gromacs/gmxpreprocess/pdb2gmx.h changed 8.4% diff
src/gromacs/gmxpreprocess/pdb2top.h changed 3.8% diff
src/gromacs/gmxpreprocess/pgutil.h changed 12.6% diff
src/gromacs/gmxpreprocess/read-conformation.h changed 21.5% diff
src/gromacs/gmxpreprocess/readir.h changed 12.6% diff
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src/gromacs/simd/impl_x86_avx_128_fma/impl_x86_avx_128_fma.h changed 75.7% diff
src/gromacs/simd/impl_x86_avx_128_fma/impl_x86_avx_128_fma_definitions.h added
src/gromacs/simd/impl_x86_avx_128_fma/impl_x86_avx_128_fma_general.h added
src/gromacs/simd/impl_x86_avx_128_fma/impl_x86_avx_128_fma_simd4_double.h added
src/gromacs/simd/impl_x86_avx_128_fma/impl_x86_avx_128_fma_simd4_float.h added
src/gromacs/simd/impl_x86_avx_128_fma/impl_x86_avx_128_fma_simd_double.h added
src/gromacs/simd/impl_x86_avx_128_fma/impl_x86_avx_128_fma_simd_float.h added
src/gromacs/simd/impl_x86_avx_128_fma/impl_x86_avx_128_fma_util_double.h added
src/gromacs/simd/impl_x86_avx_128_fma/impl_x86_avx_128_fma_util_float.h added
src/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256.h changed 94.7% diff
src/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_definitions.h added
src/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_general.h added
src/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_double.h added
src/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd4_float.h added
src/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_double.h added
src/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_simd_float.h added
src/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_double.h added
src/gromacs/simd/impl_x86_avx_256/impl_x86_avx_256_util_float.h added
src/gromacs/simd/impl_x86_avx_512/impl_x86_avx_512.h added
src/gromacs/simd/impl_x86_avx_512/impl_x86_avx_512_definitions.h added
src/gromacs/simd/impl_x86_avx_512/impl_x86_avx_512_general.h added
src/gromacs/simd/impl_x86_avx_512/impl_x86_avx_512_simd4_double.h added
src/gromacs/simd/impl_x86_avx_512/impl_x86_avx_512_simd4_float.h added
src/gromacs/simd/impl_x86_avx_512/impl_x86_avx_512_simd_double.h added
src/gromacs/simd/impl_x86_avx_512/impl_x86_avx_512_simd_float.h added
src/gromacs/simd/impl_x86_avx_512/impl_x86_avx_512_util_double.h added
src/gromacs/simd/impl_x86_avx_512/impl_x86_avx_512_util_float.h added
src/gromacs/simd/impl_x86_avx_512_knl/impl_x86_avx_512_knl.h added
src/gromacs/simd/impl_x86_avx_512_knl/impl_x86_avx_512_knl_definitions.h added
src/gromacs/simd/impl_x86_avx_512_knl/impl_x86_avx_512_knl_general.h added
src/gromacs/simd/impl_x86_avx_512_knl/impl_x86_avx_512_knl_simd4_double.h added
src/gromacs/simd/impl_x86_avx_512_knl/impl_x86_avx_512_knl_simd4_float.h added
src/gromacs/simd/impl_x86_avx_512_knl/impl_x86_avx_512_knl_simd_double.h added
src/gromacs/simd/impl_x86_avx_512_knl/impl_x86_avx_512_knl_simd_float.h added
src/gromacs/simd/impl_x86_avx_512_knl/impl_x86_avx_512_knl_util_double.h added
src/gromacs/simd/impl_x86_avx_512_knl/impl_x86_avx_512_knl_util_float.h added
src/gromacs/simd/impl_x86_avx_512er/impl_x86_avx_512er.h removed
src/gromacs/simd/impl_x86_avx_512f/impl_x86_avx_512f.h removed
src/gromacs/simd/impl_x86_mic/impl_x86_mic.h added
src/gromacs/simd/impl_x86_mic/impl_x86_mic_definitions.h added
src/gromacs/simd/impl_x86_mic/impl_x86_mic_general.h added
src/gromacs/simd/impl_x86_mic/impl_x86_mic_simd4_double.h added
src/gromacs/simd/impl_x86_mic/impl_x86_mic_simd4_float.h added
src/gromacs/simd/impl_x86_mic/impl_x86_mic_simd_double.h added
src/gromacs/simd/impl_x86_mic/impl_x86_mic_simd_float.h added
src/gromacs/simd/impl_x86_mic/impl_x86_mic_util_double.h added
src/gromacs/simd/impl_x86_mic/impl_x86_mic_util_float.h added
src/gromacs/simd/impl_x86_sse2/impl_x86_sse2.h changed 93.0% diff
src/gromacs/simd/impl_x86_sse2/impl_x86_sse2_definitions.h added
src/gromacs/simd/impl_x86_sse2/impl_x86_sse2_general.h added
src/gromacs/simd/impl_x86_sse2/impl_x86_sse2_simd4_float.h added
src/gromacs/simd/impl_x86_sse2/impl_x86_sse2_simd_double.h added
src/gromacs/simd/impl_x86_sse2/impl_x86_sse2_simd_float.h added
src/gromacs/simd/impl_x86_sse2/impl_x86_sse2_util_double.h added
src/gromacs/simd/impl_x86_sse2/impl_x86_sse2_util_float.h added
src/gromacs/simd/impl_x86_sse4_1/impl_x86_sse4_1.h changed 62.0% diff
src/gromacs/simd/impl_x86_sse4_1/impl_x86_sse4_1_definitions.h added
src/gromacs/simd/impl_x86_sse4_1/impl_x86_sse4_1_general.h added
src/gromacs/simd/impl_x86_sse4_1/impl_x86_sse4_1_simd4_float.h added
src/gromacs/simd/impl_x86_sse4_1/impl_x86_sse4_1_simd_double.h added
src/gromacs/simd/impl_x86_sse4_1/impl_x86_sse4_1_simd_float.h added
src/gromacs/simd/impl_x86_sse4_1/impl_x86_sse4_1_util_double.h added
src/gromacs/simd/impl_x86_sse4_1/impl_x86_sse4_1_util_float.h added
src/gromacs/simd/math_x86_avx_128_fma_double.h removed
src/gromacs/simd/math_x86_avx_128_fma_single.h removed
src/gromacs/simd/math_x86_avx_256_double.h removed
src/gromacs/simd/math_x86_avx_256_single.h removed
src/gromacs/simd/math_x86_sse2_double.h removed
src/gromacs/simd/math_x86_sse2_single.h removed
src/gromacs/simd/math_x86_sse4_1_double.h removed
src/gromacs/simd/math_x86_sse4_1_single.h removed
src/gromacs/simd/scalar/scalar.h added
src/gromacs/simd/scalar/scalar_math.h added
src/gromacs/simd/scalar/scalar_util.h added
src/gromacs/simd/simd.h changed 93.8% diff
src/gromacs/simd/simd_math.h changed 83.5% diff
src/gromacs/simd/support.h added
src/gromacs/simd/tests/base.h changed 2.5% diff
src/gromacs/simd/tests/simd.h changed 26.9% diff
src/gromacs/simd/tests/simd4.h changed 28.8% diff
src/gromacs/simd/vector_operations.h changed 61.7% diff
src/gromacs/statistics/statistics.h changed 3.1% diff
src/gromacs/swap/enums.h removed
src/gromacs/swap/swapcoords.h changed 16.9% diff
src/gromacs/tables/forcetable.h added
src/gromacs/timing/cyclecounter.h changed 34.1% diff
src/gromacs/timing/wallcycle.h changed 14.9% diff
src/gromacs/timing/wallcyclereporting.h added
src/gromacs/tools/check.h changed 8.0% diff
src/gromacs/tools/compare.h changed 13.0% diff
src/gromacs/tools/convert_tpr.h changed 7.9% diff
src/gromacs/tools/dump.h changed 8.0% diff
src/gromacs/topology/atoms.h changed 13.0% diff
src/gromacs/topology/atomsbuilder.h changed 17.0% diff
src/gromacs/topology/block.h changed 15.0% diff
src/gromacs/topology/idef.h changed 6.3% diff
src/gromacs/topology/index.h changed 21.2% diff
src/gromacs/topology/invblock.h changed 13.2% diff
src/gromacs/topology/mtop_util.h changed 21.8% diff
src/gromacs/topology/topology.h changed 4.4% diff
src/gromacs/trajectory/trajectoryframe.h added
src/gromacs/trajectoryanalysis.h changed 0.8% diff
src/gromacs/trajectoryanalysis/analysismodule.h changed 4.9% diff
src/gromacs/trajectoryanalysis/analysissettings-impl.h changed 15.8% diff
src/gromacs/trajectoryanalysis/analysissettings.h changed 4.7% diff
src/gromacs/trajectoryanalysis/cmdlinerunner.h changed 47.9% diff
src/gromacs/trajectoryanalysis/modules/surfacearea.h changed 1.9% diff
src/gromacs/trajectoryanalysis/runnercommon.h changed 18.1% diff
src/gromacs/utility.h changed 24.5% diff
src/gromacs/utility/alignedallocator.h added
src/gromacs/utility/arraysize.h added
src/gromacs/utility/basedefinitions.h changed 27.2% diff
src/gromacs/utility/basenetwork.h changed 18.9% diff
src/gromacs/utility/baseversion.h changed 33.8% diff
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src/gromacs/utility/classhelpers.h changed 42.5% diff
src/gromacs/utility/coolstuff.h added
src/gromacs/utility/cstringutil.h changed 19.9% diff
src/gromacs/utility/cuda_version_information.h added
src/gromacs/utility/current_function.h added
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src/gromacs/utility/dir_separator.h changed 3.8% diff
src/gromacs/utility/errorcodes.h changed 37.4% diff
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src/gromacs/utility/fileredirector.h changed 51.0% diff
src/gromacs/utility/filestream.h added
src/gromacs/utility/futil.h changed 2.2% diff
src/gromacs/utility/gmxassert.h changed 6.2% diff
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src/gromacs/utility/gmxomp.h changed 19.1% diff
src/gromacs/utility/int64_to_int.h added
src/gromacs/utility/mutex.h added
src/gromacs/utility/nodelete.h added
src/gromacs/utility/path.h changed 56.7% diff
src/gromacs/utility/pleasecite.h added
src/gromacs/utility/programcontext.h changed 5.7% diff
src/gromacs/utility/qsort_threadsafe.h changed 2.7% diff
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src/gromacs/utility/scoped_cptr.h changed 6.6% diff
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src/gromacs/utility/snprintf.h changed 4.8% diff
src/gromacs/utility/stringstream.h added
src/gromacs/utility/stringutil.h changed 10.2% diff
src/gromacs/utility/textreader.h added
src/gromacs/utility/textstream.h added
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src/gromacs/utility/uniqueptr.h removed
src/programs/mdrun/deform.h changed 6.4% diff
src/programs/mdrun/md.h added
src/programs/mdrun/membed.h changed 25.1% diff
src/programs/mdrun/repl_ex.h changed 30.2% diff
src/programs/mdrun/resource-division.h changed 13.2% diff
src/programs/mdrun/runner.h added
src/programs/mdrun/tests/energyreader.h added
src/programs/mdrun/tests/mdruncomparisonfixture.h added
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src/programs/mdrun/tests/multisimtest.h changed 23.0% diff
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src/programs/mdrun/tests/trajectoryreader.h added
src/programs/view/manager.h changed 37.1% diff
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src/testutils/cmdlinetest.h changed 14.6% diff
src/testutils/interactivetest.h added
src/testutils/refdata-checkers.h added
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src/testutils/testutils-doc.h changed 14.2% diff
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src/testutils/xvgtest.h added

C Programs (1952 of 2064):

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cmake/TestAVXMaskload.c changed 13.2% diff
cmake/TestInlineASM_gcc_x86.c removed
docs/doxygen/lib/wrapperbinary.md changed 7.0% diff
docs/doxygen/user/analysisdata.md changed 2.0% diff
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src/contrib/anaf.c removed
src/contrib/do_multiprot.c changed 0.3% diff
src/contrib/ehdata.c changed 0.3% diff
src/contrib/gmx_stats_test.c removed
src/contrib/hrefify.c changed 0.6% diff
src/contrib/mkice.c changed 0.4% diff
src/contrib/test.c changed 0.8% diff
src/contrib/testfft.c changed 3.0% diff
src/contrib/timefft.c changed 0.4% diff
src/external/lmfit/lmcurve.c removed
src/external/lmfit/lmmin.c removed
src/gromacs/correlationfunctions/autocorr.c removed
src/gromacs/correlationfunctions/crosscorr.c removed
src/gromacs/correlationfunctions/integrate.c removed
src/gromacs/correlationfunctions/manyautocorrelation.c removed
src/gromacs/correlationfunctions/polynomials.c removed
src/gromacs/essentialdynamics/edsam.c removed
src/gromacs/fileio/confio.c removed
src/gromacs/fileio/enxio.c removed
src/gromacs/fileio/filenm.c removed
src/gromacs/fileio/gmx_system_xdr.c removed
src/gromacs/fileio/gmxfio.c removed
src/gromacs/fileio/gmxfio_asc.c removed
src/gromacs/fileio/gmxfio_bin.c removed
src/gromacs/fileio/gmxfio_rw.c removed
src/gromacs/fileio/gmxfio_xdr.c removed
src/gromacs/fileio/libxdrf.c removed
src/gromacs/fileio/md5.c removed
src/gromacs/fileio/mdoutf.c removed
src/gromacs/fileio/mtxio.c removed
src/gromacs/fileio/pdbio.c removed
src/gromacs/fileio/strdb.c removed
src/gromacs/fileio/timecontrol.c removed
src/gromacs/fileio/tpxio.c removed
src/gromacs/fileio/trajectory_writing.c removed
src/gromacs/fileio/trnio.c removed
src/gromacs/fileio/trxio.c removed
src/gromacs/fileio/vmdio.c removed
src/gromacs/fileio/writeps.c removed
src/gromacs/fileio/xdrd.c removed
src/gromacs/fileio/xtcio.c removed
src/gromacs/gmxana/anadih.c removed
src/gromacs/gmxana/binsearch.c removed
src/gromacs/gmxana/cmat.c removed
src/gromacs/gmxana/dens_filter.c removed
src/gromacs/gmxana/dlist.c removed
src/gromacs/gmxana/edittop.c removed
src/gromacs/gmxana/eigio.c removed
src/gromacs/gmxana/fitahx.c removed
src/gromacs/gmxana/geminate.c removed
src/gromacs/gmxana/gmx_anadock.c removed
src/gromacs/gmxana/gmx_anaeig.c removed
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src/gromacs/gmxana/gmx_angle.c removed
src/gromacs/gmxana/gmx_bar.c removed
src/gromacs/gmxana/gmx_bundle.c removed
src/gromacs/gmxana/gmx_chi.c removed
src/gromacs/gmxana/gmx_cluster.c removed
src/gromacs/gmxana/gmx_clustsize.c removed
src/gromacs/gmxana/gmx_confrms.c removed
src/gromacs/gmxana/gmx_covar.c removed
src/gromacs/gmxana/gmx_current.c removed
src/gromacs/gmxana/gmx_density.c removed
src/gromacs/gmxana/gmx_densmap.c removed
src/gromacs/gmxana/gmx_dielectric.c removed
src/gromacs/gmxana/gmx_disre.c removed
src/gromacs/gmxana/gmx_do_dssp.c removed
src/gromacs/gmxana/gmx_dos.c removed
src/gromacs/gmxana/gmx_dyecoupl.c removed
src/gromacs/gmxana/gmx_dyndom.c removed
src/gromacs/gmxana/gmx_editconf.c removed
src/gromacs/gmxana/gmx_eneconv.c removed
src/gromacs/gmxana/gmx_enemat.c removed
src/gromacs/gmxana/gmx_energy.c removed
src/gromacs/gmxana/gmx_filter.c removed
src/gromacs/gmxana/gmx_genion.c removed
src/gromacs/gmxana/gmx_genpr.c removed
src/gromacs/gmxana/gmx_gyrate.c removed
src/gromacs/gmxana/gmx_h2order.c removed
src/gromacs/gmxana/gmx_hbond.c removed
src/gromacs/gmxana/gmx_helix.c removed
src/gromacs/gmxana/gmx_helixorient.c removed
src/gromacs/gmxana/gmx_hydorder.c removed
src/gromacs/gmxana/gmx_lie.c removed
src/gromacs/gmxana/gmx_make_edi.c removed
src/gromacs/gmxana/gmx_make_ndx.c removed
src/gromacs/gmxana/gmx_mdmat.c removed
src/gromacs/gmxana/gmx_mindist.c removed
src/gromacs/gmxana/gmx_mk_angndx.c removed
src/gromacs/gmxana/gmx_morph.c removed
src/gromacs/gmxana/gmx_msd.c removed
src/gromacs/gmxana/gmx_nmeig.c removed
src/gromacs/gmxana/gmx_nmens.c removed
src/gromacs/gmxana/gmx_nmtraj.c removed
src/gromacs/gmxana/gmx_order.c removed
src/gromacs/gmxana/gmx_polystat.c removed
src/gromacs/gmxana/gmx_potential.c removed
src/gromacs/gmxana/gmx_principal.c removed
src/gromacs/gmxana/gmx_rama.c removed
src/gromacs/gmxana/gmx_rms.c removed
src/gromacs/gmxana/gmx_rmsdist.c removed
src/gromacs/gmxana/gmx_rmsf.c removed
src/gromacs/gmxana/gmx_rotacf.c removed
src/gromacs/gmxana/gmx_rotmat.c removed
src/gromacs/gmxana/gmx_saltbr.c removed
src/gromacs/gmxana/gmx_sans.c removed
src/gromacs/gmxana/gmx_saxs.c removed
src/gromacs/gmxana/gmx_sham.c removed
src/gromacs/gmxana/gmx_sigeps.c removed
src/gromacs/gmxana/gmx_sorient.c removed
src/gromacs/gmxana/gmx_spatial.c removed
src/gromacs/gmxana/gmx_spol.c removed
src/gromacs/gmxana/gmx_tcaf.c removed
src/gromacs/gmxana/gmx_traj.c removed
src/gromacs/gmxana/gmx_trjcat.c removed
src/gromacs/gmxana/gmx_trjconv.c removed
src/gromacs/gmxana/gmx_trjorder.c removed
src/gromacs/gmxana/gmx_tune_pme.c removed
src/gromacs/gmxana/gmx_vanhove.c removed
src/gromacs/gmxana/gmx_velacc.c removed
src/gromacs/gmxana/gmx_wheel.c removed
src/gromacs/gmxana/gmx_xpm2ps.c removed
src/gromacs/gmxana/hxprops.c removed
src/gromacs/gmxana/nrama.c removed
src/gromacs/gmxana/nsfactor.c removed
src/gromacs/gmxana/powerspect.c removed
src/gromacs/gmxana/pp2shift.c removed
src/gromacs/gmxana/princ.c removed
src/gromacs/gmxana/sfactor.c removed
src/gromacs/gmxlib/calcgrid.c removed
src/gromacs/gmxlib/chargegroup.c removed
src/gromacs/gmxlib/conformation-utilities.c removed
src/gromacs/gmxlib/cuda_tools/copyrite_gpu.cu removed
src/gromacs/gmxlib/cuda_tools/cudautils.cu moved 1.5% diff
src/gromacs/gpu_utils/cudautils.cu
src/gromacs/gmxlib/cuda_tools/cudautils.cuh moved 7.2% diff
src/gromacs/gpu_utils/cudautils.cuh
src/gromacs/gmxlib/cuda_tools/pmalloc_cuda.cu moved 1.5% diff
src/gromacs/gpu_utils/pmalloc_cuda.cu
src/gromacs/gmxlib/disre.c removed
src/gromacs/gmxlib/gmx_cpuid.c removed
src/gromacs/gmxlib/gmx_omp_nthreads.c removed
src/gromacs/gmxlib/gmx_thread_affinity.c removed
src/gromacs/gmxlib/gpu_utils/gpu_utils.cu moved 6.4% diff
src/gromacs/gpu_utils/gpu_utils.cu
src/gromacs/gmxlib/ifunc.c removed
src/gromacs/gmxlib/inputrec.c removed
src/gromacs/gmxlib/md_logging.c removed
src/gromacs/gmxlib/names.c removed
src/gromacs/gmxlib/network.c removed
src/gromacs/gmxlib/nonbonded/nb_free_energy.c removed
src/gromacs/gmxlib/nonbonded/nb_generic.c removed
src/gromacs/gmxlib/nonbonded/nb_generic_adress.c removed
src/gromacs/gmxlib/nonbonded/nb_generic_cg.c removed
src/gromacs/gmxlib/nonbonded/nb_kernel.c removed
src/gromacs/gmxlib/nonbonded/nb_kernel_adress_c/nb_kernel_adress_template_c.pre removed
src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_avx_128_fma_double.c changed 0.1% diff
src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_avx_
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src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_avx_
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src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJ_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJCombGeom_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJCombLB_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJCombLB_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJCombLB_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJFSw_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJFSw_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJPSw_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJ_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJ_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJ_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJCombGeom_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJCombLB_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJCombLB_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJCombLB_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJFSw_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJFSw_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJFSw_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJPSw_F_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJPSw_VgrpF_4xn.c removed
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn.c removed
src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel_amd.clh changed 22.3% diff
src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel_nowarp.clh changed 23.0% diff
src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel_nvidia.clh changed 21.2% diff
src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernel_utils.clh changed 18.0% diff
src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_kernels.clh changed 29.5% diff
src/gromacs/mdlib/nbnxn_search.c removed
src/gromacs/mdlib/ns.c removed
src/gromacs/mdlib/nsgrid.c removed
src/gromacs/mdlib/perf_est.c removed
src/gromacs/mdlib/qm_gamess.c removed
src/gromacs/mdlib/qm_gaussian.c removed
src/gromacs/mdlib/qm_mopac.c removed
src/gromacs/mdlib/qm_orca.c removed
src/gromacs/mdlib/qmmm.c removed
src/gromacs/mdlib/rf_util.c removed
src/gromacs/mdlib/tables.c removed
src/gromacs/mdlib/tgroup.c removed
src/gromacs/mdlib/wall.c removed
src/gromacs/mdlib/wnblist.c removed
src/gromacs/pbcutil/pbc.c removed
src/gromacs/pbcutil/rmpbc.c removed
src/gromacs/statistics/statistics.c removed
src/gromacs/statistics/statistics_test.c removed
src/gromacs/timing/cyclecounter.c removed
src/gromacs/timing/wallcycle.c removed
src/gromacs/timing/walltime_accounting.c removed
src/gromacs/tools/check.c removed
src/gromacs/tools/compare.c removed
src/gromacs/tools/convert_tpr.c removed
src/gromacs/tools/dump.c removed
src/gromacs/topology/invblock.c removed
src/gromacs/topology/mtop_util.c removed
src/gromacs/topology/topsort.c removed
src/gromacs/utility/cstringutil.c removed
src/gromacs/utility/cuda_version_information.cu added
src/gromacs/utility/qsort_threadsafe.c removed
src/gromacs/utility/smalloc.c removed
src/programs/mdrun/membed.c removed
src/programs/mdrun/tests/alanine_vsite.itp added
src/programs/mdrun/tests/alanine_vsite_solvated.top added
src/programs/mdrun/tests/alanine_vsite_vacuo.top added
src/programs/mdrun/tests/nonanol_vacuo.top added
src/programs/mdrun/tests/spc2.top changed 100.0% diff
src/programs/mdrun/tests/spc216.top added
src/programs/mdrun/tests/spc5.top added

C++ Programs (996 of 1054):

NameStatusDeltaVisual Diff
cmake/TestARMv7.cpp added
cmake/TestARMv7CycleCounters.cpp added
cmake/TestFloatFormat.cpp removed
cmake/TestGlibcVersion.cpp added
cmake/TestInlineASM_gcc_x86.cpp added
cmake/TestMMMalloc.cpp added
share/template/template.cpp changed 3.8% diff
src/external/lmfit/lmmin.cpp added
src/external/tinyxml2/tinyxml2.cpp added
src/gromacs/analysisdata/abstractdata.cpp changed 3.7% diff
src/gromacs/analysisdata/analysisdata.cpp changed 2.6% diff
src/gromacs/analysisdata/arraydata.cpp changed 2.1% diff
src/gromacs/analysisdata/datamodulemanager.cpp changed 6.7% diff
src/gromacs/analysisdata/datastorage.cpp changed 1.5% diff
src/gromacs/analysisdata/modules/histogram.cpp changed 0.5% diff
src/gromacs/analysisdata/modules/lifetime.cpp changed 1.0% diff
src/gromacs/analysisdata/modules/plot.cpp changed 6.3% diff
src/gromacs/analysisdata/tests/analysisdata.cpp changed 2.0% diff
src/gromacs/analysisdata/tests/arraydata.cpp changed 2.6% diff
src/gromacs/analysisdata/tests/datatest.cpp changed 3.2% diff
src/gromacs/analysisdata/tests/mock_datamodule.cpp changed 5.5% diff
src/gromacs/commandline/cmdlinehelpcontext.cpp changed 11.7% diff
src/gromacs/commandline/cmdlinehelpmodule.cpp changed 33.8% diff
src/gromacs/commandline/cmdlinehelpwriter.cpp changed 17.1% diff
src/gromacs/commandline/cmdlineinit.cpp changed 24.4% diff
src/gromacs/commandline/cmdlinemodulemanager.cpp changed 6.1% diff
src/gromacs/commandline/cmdlineoptionsmodule.cpp changed 52.4% diff
src/gromacs/commandline/cmdlineparser.cpp changed 3.3% diff
src/gromacs/commandline/cmdlineprogramcontext.cpp changed 7.6% diff
src/gromacs/commandline/filenm.cpp added
src/gromacs/commandline/pargs.cpp changed 9.5% diff
src/gromacs/commandline/shellcompletions.cpp changed 5.3% diff
src/gromacs/commandline/tests/cmdlinehelpmodule.cpp changed 10.8% diff
src/gromacs/commandline/tests/cmdlinehelpwriter.cpp changed 25.4% diff
src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp changed 21.4% diff
src/gromacs/commandline/tests/cmdlineprogramcontext.cpp changed 7.0% diff
src/gromacs/commandline/tests/pargs.cpp changed 0.7% diff
src/gromacs/commandline/viewit.cpp added
src/gromacs/correlationfunctions/autocorr.cpp added
src/gromacs/correlationfunctions/crosscorr.cpp added
src/gromacs/correlationfunctions/expfit.cpp changed 3.7% diff
src/gromacs/correlationfunctions/gmx_lmcurve.cpp added
src/gromacs/correlationfunctions/integrate.cpp added
src/gromacs/correlationfunctions/manyautocorrelation.cpp added
src/gromacs/correlationfunctions/polynomials.cpp added
src/gromacs/correlationfunctions/tests/autocorr.cpp changed 3.6% diff
src/gromacs/correlationfunctions/tests/correlationdataset.cpp changed 3.6% diff
src/gromacs/correlationfunctions/tests/expfit.cpp changed 2.5% diff
src/gromacs/domdec/domdec.cpp changed 10.5% diff
src/gromacs/domdec/domdec_box.cpp changed 12.2% diff
src/gromacs/domdec/domdec_constraints.cpp changed 16.7% diff
src/gromacs/domdec/domdec_network.cpp changed 5.1% diff
src/gromacs/domdec/domdec_setup.cpp changed 6.6% diff
src/gromacs/domdec/domdec_specatomcomm.cpp changed 3.4% diff
src/gromacs/domdec/domdec_topology.cpp changed 9.1% diff
src/gromacs/domdec/domdec_vsite.cpp changed 8.4% diff
src/gromacs/essentialdynamics/edsam.cpp added
src/gromacs/ewald/calculate-spline-moduli.cpp changed 1.9% diff
src/gromacs/ewald/ewald.cpp changed 5.2% diff
src/gromacs/ewald/long-range-correction.cpp changed 3.6% diff
src/gromacs/ewald/pme-gather.cpp changed 3.2% diff
src/gromacs/ewald/pme-grid.cpp changed 5.1% diff
src/gromacs/ewald/pme-load-balancing.cpp changed 11.0% diff
src/gromacs/ewald/pme-only.cpp changed 2.5% diff
src/gromacs/ewald/pme-pp.cpp changed 4.7% diff
src/gromacs/ewald/pme-redistribute.cpp changed 3.4% diff
src/gromacs/ewald/pme-solve.cpp changed 5.1% diff
src/gromacs/ewald/pme-spline-work.cpp changed 25.7% diff
src/gromacs/ewald/pme-spread.cpp changed 8.2% diff
src/gromacs/ewald/pme.cpp changed 14.3% diff
src/gromacs/fft/calcgrid.cpp added
src/gromacs/fft/fft.cpp changed 1.0% diff
src/gromacs/fft/fft5d.cpp changed 2.8% diff
src/gromacs/fft/fft_fftpack.cpp changed 1.1% diff
src/gromacs/fft/fft_fftw3.cpp changed 2.0% diff
src/gromacs/fft/fft_mkl.cpp changed 0.9% diff
src/gromacs/fft/tests/fft.cpp changed 16.2% diff
src/gromacs/fileio/confio.cpp added
src/gromacs/fileio/enxio.cpp added
src/gromacs/fileio/espio.cpp added
src/gromacs/fileio/filetypes.cpp added
src/gromacs/fileio/g96io.cpp added
src/gromacs/fileio/gmx_internal_xdr.cpp added
src/gromacs/fileio/gmxfio-xdr.cpp added
src/gromacs/fileio/gmxfio.cpp added
src/gromacs/fileio/groio.cpp added
src/gromacs/fileio/libxdrf.cpp added
src/gromacs/fileio/matio.cpp changed 6.0% diff
src/gromacs/fileio/md5.cpp added
src/gromacs/fileio/mtxio.cpp added
src/gromacs/fileio/pdbio.cpp added
src/gromacs/fileio/readinp.cpp added
src/gromacs/fileio/tests/confio.cpp added
src/gromacs/fileio/timecontrol.cpp added
src/gromacs/fileio/tngio.cpp changed 12.3% diff
src/gromacs/fileio/tngio_for_tools.cpp changed 5.4% diff
src/gromacs/fileio/tpxio.cpp added
src/gromacs/fileio/trrio.cpp added
src/gromacs/fileio/trxio.cpp added
src/gromacs/fileio/vmdio.cpp added
src/gromacs/fileio/warninp.cpp added
src/gromacs/fileio/writeps.cpp added
src/gromacs/fileio/xdrd.cpp added
src/gromacs/fileio/xtcio.cpp added
src/gromacs/fileio/xvgr.cpp changed 7.7% diff
src/gromacs/gmxana/anadih.cpp added
src/gromacs/gmxana/binsearch.cpp added
src/gromacs/gmxana/cmat.cpp added
src/gromacs/gmxana/dens_filter.cpp added
src/gromacs/gmxana/dlist.cpp added
src/gromacs/gmxana/edittop.cpp added
src/gromacs/gmxana/eigio.cpp added
src/gromacs/gmxana/fitahx.cpp added
src/gromacs/gmxana/gmx_anadock.cpp added
src/gromacs/gmxana/gmx_anaeig.cpp added
src/gromacs/gmxana/gmx_analyze.cpp added
src/gromacs/gmxana/gmx_angle.cpp added
src/gromacs/gmxana/gmx_bar.cpp added
src/gromacs/gmxana/gmx_bundle.cpp added
src/gromacs/gmxana/gmx_chi.cpp added
src/gromacs/gmxana/gmx_cluster.cpp added
src/gromacs/gmxana/gmx_clustsize.cpp added
src/gromacs/gmxana/gmx_confrms.cpp added
src/gromacs/gmxana/gmx_covar.cpp added
src/gromacs/gmxana/gmx_current.cpp added
src/gromacs/gmxana/gmx_density.cpp added
src/gromacs/gmxana/gmx_densmap.cpp added
src/gromacs/gmxana/gmx_densorder.cpp changed 4.6% diff
src/gromacs/gmxana/gmx_dielectric.cpp added
src/gromacs/gmxana/gmx_dipoles.cpp changed 10.0% diff
src/gromacs/gmxana/gmx_disre.cpp added
src/gromacs/gmxana/gmx_do_dssp.cpp added
src/gromacs/gmxana/gmx_dos.cpp added
src/gromacs/gmxana/gmx_dyecoupl.cpp added
src/gromacs/gmxana/gmx_dyndom.cpp added
src/gromacs/gmxana/gmx_editconf.cpp added
src/gromacs/gmxana/gmx_eneconv.cpp added
src/gromacs/gmxana/gmx_enemat.cpp added
src/gromacs/gmxana/gmx_energy.cpp added
src/gromacs/gmxana/gmx_filter.cpp added
src/gromacs/gmxana/gmx_genion.cpp added
src/gromacs/gmxana/gmx_genpr.cpp added
src/gromacs/gmxana/gmx_gyrate.cpp added
src/gromacs/gmxana/gmx_h2order.cpp added
src/gromacs/gmxana/gmx_hbond.cpp added
src/gromacs/gmxana/gmx_helix.cpp added
src/gromacs/gmxana/gmx_helixorient.cpp added
src/gromacs/gmxana/gmx_hydorder.cpp added
src/gromacs/gmxana/gmx_lie.cpp added
src/gromacs/gmxana/gmx_make_edi.cpp added
src/gromacs/gmxana/gmx_make_ndx.cpp added
src/gromacs/gmxana/gmx_mdmat.cpp added
src/gromacs/gmxana/gmx_mindist.cpp added
src/gromacs/gmxana/gmx_mk_angndx.cpp added
src/gromacs/gmxana/gmx_morph.cpp added
src/gromacs/gmxana/gmx_msd.cpp added
src/gromacs/gmxana/gmx_nmeig.cpp added
src/gromacs/gmxana/gmx_nmens.cpp added
src/gromacs/gmxana/gmx_nmtraj.cpp added
src/gromacs/gmxana/gmx_order.cpp added
src/gromacs/gmxana/gmx_pme_error.cpp changed 12.5% diff
src/gromacs/gmxana/gmx_polystat.cpp added
src/gromacs/gmxana/gmx_potential.cpp added
src/gromacs/gmxana/gmx_principal.cpp added
src/gromacs/gmxana/gmx_rama.cpp added
src/gromacs/gmxana/gmx_rms.cpp added
src/gromacs/gmxana/gmx_rmsdist.cpp added
src/gromacs/gmxana/gmx_rmsf.cpp added
src/gromacs/gmxana/gmx_rotacf.cpp added
src/gromacs/gmxana/gmx_rotmat.cpp added
src/gromacs/gmxana/gmx_saltbr.cpp added
src/gromacs/gmxana/gmx_sans.cpp added
src/gromacs/gmxana/gmx_saxs.cpp added
src/gromacs/gmxana/gmx_sham.cpp added
src/gromacs/gmxana/gmx_sigeps.cpp added
src/gromacs/gmxana/gmx_sorient.cpp added
src/gromacs/gmxana/gmx_spatial.cpp added
src/gromacs/gmxana/gmx_spol.cpp added
src/gromacs/gmxana/gmx_tcaf.cpp added
src/gromacs/gmxana/gmx_traj.cpp added
src/gromacs/gmxana/gmx_trjcat.cpp added
src/gromacs/gmxana/gmx_trjconv.cpp added
src/gromacs/gmxana/gmx_trjorder.cpp added
src/gromacs/gmxana/gmx_tune_pme.cpp added
src/gromacs/gmxana/gmx_vanhove.cpp added
src/gromacs/gmxana/gmx_velacc.cpp added
src/gromacs/gmxana/gmx_wham.cpp changed 23.2% diff
src/gromacs/gmxana/gmx_wheel.cpp added
src/gromacs/gmxana/gmx_xpm2ps.cpp added
src/gromacs/gmxana/hxprops.cpp added
src/gromacs/gmxana/legacytests/gmx_traj_tests.cpp changed 1.6% diff
src/gromacs/gmxana/nrama.cpp added
src/gromacs/gmxana/nsfactor.cpp added
src/gromacs/gmxana/powerspect.cpp added
src/gromacs/gmxana/pp2shift.cpp added
src/gromacs/gmxana/princ.cpp added
src/gromacs/gmxana/sfactor.cpp added
src/gromacs/gmxlib/chargegroup.cpp added
src/gromacs/gmxlib/checkpoint.cpp moved 13.3% diff
src/gromacs/fileio/checkpoint.cpp
src/gromacs/gmxlib/conformation-utilities.cpp added
src/gromacs/gmxlib/copyrite.cpp removed
src/gromacs/gmxlib/gmx_detect_hardware.cpp removed
src/gromacs/gmxlib/gpu_utils/gpu_utils.cpp moved 0.0%
src/gromacs/gpu_utils/gpu_utils.cpp
src/gromacs/gmxlib/gpu_utils/gpu_utils_ocl.cpp moved 6.1% diff
src/gromacs/gpu_utils/gpu_utils_ocl.cpp
src/gromacs/gmxlib/gpu_utils/ocl_compiler.cpp removed
src/gromacs/gmxlib/main.cpp moved 21.5% diff
src/gromacs/mdlib/main.cpp
src/gromacs/gmxlib/md_logging.cpp added
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src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJPSw_VgrpF_2xnn.cpp added
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src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJ_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJ_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJCombGeom_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJCombLB_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJCombLB_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJCombLB_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJFSw_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJFSw_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJPSw_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_2xnn.cpp added
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src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_2xnn.cp
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src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_2xnn.
cpp
added
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src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombGeom_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombLB_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombLB_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJCombLB_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_F_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VgrpF_2xnn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.cpp added
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src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJ_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJ_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJCombGeom_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJCombGeom_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJCombLB_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJCombLB_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJFSw_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJFSw_VF_4xn.cpp added
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src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJPSw_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJPSw_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_4xn.cpp added
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src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_4xn.cpp added
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src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJ_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJ_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJCombGeom_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJCombLB_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJCombLB_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJCombLB_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJFSw_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJFSw_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJPSw_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_4xn.cpp added
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src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_4xn.cpp added
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_4xn.cpp added
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