2016-01-20 |
Szilárd Páll | Merge remote-tracking branch 'origin/release-5-1' into... |
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2016-01-20 |
David van der... | Couple of new quotes |
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2016-01-20 |
Carsten Kutzner | Made g_tune_pme work with -cpi -deffnm combination |
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2016-01-14 |
Mark Abraham | Permit customized testing of grompp and mdrun |
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2016-01-13 |
Mark Abraham | Allowed NVML support to be toggled |
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2016-01-12 |
Mark Abraham | Merge branch release-5-0 into release-5-1 |
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2016-01-12 |
Teemu Murtola | Make GMX_MPI always defined to 0/1 |
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2016-01-12 |
Teemu Murtola | Move flags out of t_trxframe |
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2016-01-12 |
Teemu Murtola | Remove historical times from t_trxframe |
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2016-01-12 |
Teemu Murtola | Support passing tarball MD5 for webpage build |
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2016-01-12 |
Teemu Murtola | Remove vmdplugin from t_trxframe |
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2016-01-11 |
Teemu Murtola | Convert more config.h defines to 0/1 |
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2016-01-11 |
Mark Abraham | Improved update_coords |
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2016-01-10 |
Teemu Murtola | Support trajectory analysis with any atom subset |
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2016-01-10 |
Teemu Murtola | Support frames with atom subsets in selections |
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2016-01-10 |
Teemu Murtola | Support arbitrary subset trajectories in poscalc.* |
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2016-01-10 |
Teemu Murtola | Make file names in fatal error messages more robust |
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2016-01-10 |
Teemu Murtola | Do not warn about missing OpenMP with GMX_GPU=OFF |
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2016-01-10 |
Teemu Murtola | More config.h macros to 0/1 |
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2016-01-10 |
Teemu Murtola | Convert some config.h macros to use 0/1 |
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2016-01-09 |
Szilárd Páll | split NBNXN CUDA kernels into four compilation units |
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2016-01-08 |
Berk Hess | Fix PME load balancing skipping a setup |
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2016-01-08 |
Mark Abraham | Improve tpr header version handling |
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2016-01-08 |
Mark Abraham | Merge branch release-5-1 |
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2016-01-07 |
Mark Abraham | Fix some mdrun header dependencies |
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2016-01-07 |
Mark Abraham | Avoid more C++ bindings for MPI |
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2016-01-07 |
Mark Abraham | Document how potential-switch works |
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2016-01-07 |
Mark Abraham | Stop using UNDEFINED as name of a symbol |
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2016-01-07 |
Mark Abraham | Remove fields used only for SD2 |
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2016-01-07 |
Mark Abraham | Backport md-vv fixes |
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2016-01-07 |
Mark Abraham | Remove SD2 integrator |
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2016-01-07 |
David van der... | Made normal modes work with shells and vsites |
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2016-01-07 |
Michael Shirts | Fixes two problems related to restarts for vv. |
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2016-01-06 |
Mark Abraham | Fix spurious gcc warning |
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2016-01-05 |
Teemu Murtola | Update packaging build |
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2016-01-05 |
Mark Abraham | Fix logic for DD missing-interactions check |
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2016-01-05 |
Szilard Pall | remove duplicate macros and enable Wundef in CUDA |
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2016-01-05 |
Mark Abraham | Use EXPECT_TRUE and EXPECT_FALSE in new SIMD tests |
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2016-01-04 |
Erik Lindahl | Fix unnecessary SIMD warning |
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2016-01-04 |
Mark Abraham | Change GMX_DOUBLE to be always defined |
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2016-01-01 |
Szilard Pall | Fix xlc+CUDA workaround in gmxManageNvccConfig |
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2015-12-31 |
Teemu Murtola | Report used defines in check-source |
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2015-12-29 |
Berk Hess | Correct vector check of gmx check |
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2015-12-29 |
Teemu Murtola | Packaging build script for web site |
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2015-12-29 |
Teemu Murtola | Reduce inputrec.h dependencies |
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2015-12-28 |
Mark Abraham | Create invertmatrix.h |
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2015-12-28 |
Mark Abraham | Merge branch release-5-1 |
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2015-12-27 |
Erik Lindahl | Extended SIMD, implementation for Intel MIC |
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2015-12-27 |
Teemu Murtola | Improve text writing in help output |
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2015-12-27 |
Roland Schulz | Fix G++ 4.7.0 |
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2015-12-27 |
Teemu Murtola | Source packaging with new releng |
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2015-12-27 |
Teemu Murtola | Further vec.h cleanup |
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2015-12-27 |
Mark Abraham | Fix some OpenCL issues |
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2015-12-27 |
Berk Hess | Reorganized domdec initialization |
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2015-12-27 |
Erik Lindahl | Avoid using aligned member variables in SIMD tests |
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2015-12-26 |
Alexey Shvetsov | Make moleculetype case sensitive |
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2015-12-26 |
Szilard Pall | Improve documentation on OpenCL issue with NVIDIA |
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2015-12-26 |
Teemu Murtola | Clean up vec.h |
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2015-12-24 |
Mark Abraham | Moved responsibility for f_global |
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2015-12-24 |
Mark Abraham | Shell code cleanup |
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2015-12-24 |
Erik Lindahl | Extended SIMD, implementation for IBM Power7/8 VSX |
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2015-12-24 |
Erik Lindahl | IBM Power6 VMX extended SIMD |
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2015-12-24 |
Erik Lindahl | Extended SIMD, impl for Arm Neon and 64-bit Neon Asimd |
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2015-12-24 |
Teemu Murtola | Add functionality to TextWriter |
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2015-12-21 |
Erik Lindahl | Extended SIMD, implementation for BlueGene/Q |
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2015-12-21 |
Erik Lindahl | Extended SIMD implementation for 256-bit AVX and AVX2 |
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2015-12-20 |
Erik Lindahl | Next-generation SIMD, for SSE2, SSE4.1 and 128-bit AVX |
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2015-12-20 |
Teemu Murtola | Fix most warnings with Doxygen 1.8.10 |
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2015-12-20 |
Berk Hess | Merge release-5-1 into master |
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2015-12-19 |
Berk Hess | Bring performance estimation up to date |
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2015-12-19 |
Erik Lindahl | Fix compiler warning in cpuinfo for non-x86 architectures |
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2015-12-19 |
Teemu Murtola | Update versioning for new scheme |
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2015-12-17 |
Berk Hess | Removed topology pointers from DD struct |
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2015-12-17 |
Mark Abraham | Simplified energy-summation code |
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2015-12-16 |
Teemu Murtola | Move calcgrid.* to fft/ |
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2015-12-16 |
Berk Hess | Add one element to state rvec arrays |
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2015-12-16 |
Erik Lindahl | Next-generation SIMD module, reference implementation |
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2015-12-15 |
Erik Lindahl | C++ math function cleanup |
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2015-12-15 |
Teemu Murtola | Move main.*, splitter.*, gmx_omp_nthreads.* to mdlib |
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2015-12-15 |
Teemu Murtola | Move readinp.* and warninp.* to fileio/ |
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2015-12-15 |
Teemu Murtola | Move hardware detection to hardware/ |
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2015-12-15 |
Teemu Murtola | Move some mdrun code out of gmxlib/ |
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2015-12-15 |
Teemu Murtola | Move gpu_utils etc. out of gmxlib |
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2015-12-14 |
Teemu Murtola | Install baseversion.h |
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2015-12-13 |
Szilard Pall | OpenCL code cleanup |
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2015-12-12 |
Teemu Murtola | Create separate module for trajectory data |
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2015-12-12 |
Berk Hess | Removed unused mdrun option -dn |
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2015-12-12 |
Teemu Murtola | Move disre.* and orires.* to listed-forces/ |
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2015-12-12 |
Teemu Murtola | Move ifunc.* to topology/ |
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2015-12-12 |
Teemu Murtola | Move put_atoms_in_box_omp() to sim_util.* |
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2015-12-12 |
Teemu Murtola | Remove topology -> fileio dependency |
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2015-12-12 |
Mark Abraham | Broke up copyright.* |
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2015-12-12 |
Mark Abraham | Require Nose-Hoover with MTTK |
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2015-12-12 |
Christoph Junghans | AdResS: lost performance tweak |
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2015-12-11 |
Berk Hess | Fix bug with pull group weights |
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2015-12-11 |
Mark Abraham | Stop global communication depending on integrator |
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2015-12-11 |
Teemu Murtola | Merge "Merge branch 'origin/release-5-1'" |
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2015-12-10 |
Mark Abraham | Merge branch 'origin/release-5-1' |
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2015-12-09 |
Teemu Murtola | Split txtdump.*, part 2 |
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2015-12-09 |
Teemu Murtola | Split txtdump.*, part 1 |
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