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alexxy/gromacs.git
2019-10-02
Paul Bauer
Prepare for 2019.5
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2019-10-02
Paul Bauer
GROMACS version 2019.4
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2019-10-01
Paul Bauer
Fix chain ID handling in make_ndx
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2019-10-01
Berk Hess
Always output correct kinetic at last step
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2019-09-30
Berk Hess
Actually fix gmx wham with angle geometries
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2019-09-27
Mark Abraham
Fix gro file output with index groups
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2019-09-23
Berk Hess
Limit Zen nbnxm kernel choice to Zen 1
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2019-09-22
Christoph Junghans
workaround for rhel bug #1749463, cmake bug #18349
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2019-09-21
Berk Hess
Fix incorrect shift forces for CMAP
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2019-09-03
Erik Lindahl
Fix CPU detection and SIMD on modern Mac/cmake combos
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2019-09-02
Berk Hess
Fix incorrect rvdw on GPU with rvdw<rcoulomb
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2019-08-26
Berk Hess
Fix grompp constraints=all-angles with constraints
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2019-08-23
Erik Lindahl
Default to AVX2_256 SIMD for Zen2
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2019-08-20
Berk Hess
Fix missing bonded forces with CUDA GPUs and DD
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2019-08-06
Mark Abraham
Fix for MSVC+CUDA
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2019-08-02
Berk Hess
Made gmx disre work with non-consecutively labeled...
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2019-08-02
yongwangCPH
Solve issue with demux.pl
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2019-07-29
Berk Hess
Fix segmentation fault with cosine pulling
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2019-07-09
David van der...
Fixed small bug in gmx anaeig
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2019-07-09
Paul Bauer
Fix link to acpype repository
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2019-07-08
Paul Bauer
Fix issues found by clang-tidy 7
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2019-07-02
Mark Abraham
Clarify wording of release notes
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2019-07-02
Paul Bauer
Fix bug in gmx xpm2ps
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2019-06-19
Szilárd Páll
Disable PME GPU on Apple OpenCL
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2019-06-14
Paul Bauer
Prepare for 2019.4
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2019-06-14
Paul Bauer
Version 2019.3
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-06-12
Paul Bauer
Fix qsort not being defined on Apple Clang
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2019-06-11
Mark Abraham
Initialize all of gmx_domdec_comm_t
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2019-06-11
Paul Bauer
Fix residue and molecule indexing in selections
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2019-06-11
Paul Bauer
Extend information for gmxcpp syntax error.
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2019-06-11
Berk Hess
Allow AWH geometry 'direction' to be periodic
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2019-06-11
Paul Bauer
Add check for too many grid points in hbond
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2019-06-10
Berk Hess
Fix gmx wham with angle geometries
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2019-06-05
Berk Hess
Fix reference SIMD memory alignment
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2019-05-29
Berk Hess
Fix missing intermolecular interactions with DD
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2019-05-29
Paul Bauer
Version 2018.7
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2019-05-27
Berk Hess
Work around gcc 7 avx512 bug
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2019-05-27
Paul Bauer
Add more info for wrong line endings
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2019-05-24
Paul Bauer
Fix PQR formatting
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2019-05-24
Paul Bauer
Fix membrane embedding
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2019-05-23
Berk Hess
Fix SHAKE dH/dlambda contributions
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2019-05-23
Mark Abraham
Revert "Fixed dvdlambda for SHAKE + FE"
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2019-05-23
Paul Bauer
Add check for allocating too many interactions
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2019-05-20
Mark Abraham
Fix equation typo
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2019-05-14
Berk Hess
Correct user guide postion restraint virial
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2019-05-13
Paul Bauer
Prepare for 2018.7
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2019-05-07
Mark Abraham
Add an example of using an MPI wrapper compiler
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2019-05-03
Berk Hess
Removed non-existent AWH mdp option
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2019-05-02
Paul Bauer
Fix FPE in do_steep
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2019-04-16
Paul Bauer
Prepare for version 2019.3
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2019-04-16
Paul Bauer
Version 2019.2
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2019-04-16
Paul Bauer
Fix off-by-one error in gmx cluster
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2019-04-16
Berk Hess
Make mdrun -nsteps work again.
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2019-04-15
Berk Hess
Update 2019 release notes for issue 2845
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2019-04-15
Szilárd Páll
Add user guide note on AVX512 throttle in GPU runs
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2019-04-15
Berk Hess
Fix pdb-related issues
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2019-04-15
Berk Hess
Disallow pull geometry direction-periodic with AWH
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2019-04-13
Mark Abraham
Fix self-consistency tests of hwloc data structures
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2019-04-12
Mark Abraham
Improve warning messages about duplicate definitions
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2019-04-09
Mark Abraham
Fix typo in AVX512 detection code
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2019-04-05
David van der...
Fixed manual for dihedral restraints.
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2019-04-05
Морозов Дмитрий
Fixes bug in l-bfgs.
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2019-04-05
Szilárd Páll
Revert "Temporarily disable ARM HPC compiler in post...
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2019-04-04
Paul Bauer
Fix segmentation fault with simulated annealing
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2019-04-02
Szilárd Páll
Temporarily disable ARM HPC compiler in post-submit
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2019-03-28
Szilárd Páll
Better document GMX_OPENMP_MAX_THREADS
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2019-03-27
Roland Schulz
Fix UB vector usage
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2019-03-19
Mark Abraham
Prevented FFTW build errors with clang and AVX-512
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2019-03-13
Mark Abraham
Provide reminder of which nvcc is in use
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2019-03-12
Paul Bauer
Fix formatting error in user guide reference
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2019-03-11
Berk Hess
Add grompp warning with use of GROMOS FF
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2019-03-08
Roland Schulz
Fix ICC warnings
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2019-03-06
Paul Bauer
Add error when manual cannot be built
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2019-03-05
Szilárd Páll
Relax OpenCL gather kernel barrier on AMD
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2019-02-27
Jukka Maatta
Make OpenCL dummyKernel to require a input parameter
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2019-02-27
Mark Abraham
Keep niche CMake variables as advanced
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2019-02-26
Mark Abraham
Add new line to trjconv notice to users
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2019-02-26
Berk Hess
Correct grompp index file error message
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2019-02-20
Paul Bauer
Version 2018.6
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2019-02-20
Berk Hess
Fix mass Delta H double counting
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2019-02-20
Berk Hess
Fix incorrect LJ repulsion force switching on GPUs
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2019-02-20
Paul Bauer
Fix release notes formatting
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2019-02-19
Paul Bauer
Prepare for 2019.2
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2019-02-19
Szilárd Páll
Disable instruction fusion on Power8
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2019-02-19
Paul Bauer
Change icc-18 to no-hwloc
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2019-02-15
Paul Bauer
Version 2019.1
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2019-02-15
Mark Abraham
Improved diagnostics when PME cannot run on GPUs
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2019-02-15
Paul Bauer
Fix tune_pme
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2019-02-15
Berk Hess
Fix mass Delta H double counting
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2019-02-15
Szilárd Páll
Extend performance considerations on bonded offload
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2019-02-14
Mark Abraham
Fix use of selections referring to index groups
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2019-02-14
Mark Abraham
Revert changes to implementation of insert-molecules...
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2019-02-13
Mark Abraham
Improved electric-field docs
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2019-02-13
Szilárd Páll
Disable instruction fusion on Power8
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2019-02-13
Paul Bauer
Move simulated tempering default setting
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2019-02-09
Berk Hess
Disallow rerun with perturbed masses or constraints
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2019-02-07
Szilárd Páll
Require a 64-bit platform for OpenCL
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2019-02-06
Berk Hess
Fix segfault with EM, DD and group scheme
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2019-02-01
Berk Hess
Fix incorrect LJ repulsion force switching on GPUs
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