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Add grompp check for usage of "define" field in mdp
2019-01-13
Kevin Boyd
Add grompp check for usage of "define" field in mdp
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2019-01-11
Paul Bauer
Make AtomProperties class with Impl
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2019-01-11
Mark Abraham
Use enum class for grompp directives
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2019-01-11
Mark Abraham
Add helper functionality for safer enumerations
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2019-01-11
David van der Spoel
Added low-level tests for improper dihedrals.
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2019-01-10
Berk Hess
Split nbnxn_atomdata_init()
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2019-01-10
Berk Hess
Change grid pointers in nbnxn search to references
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2019-01-10
Berk Hess
Split nbnxn_list_work_t and change to C++
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2019-01-10
Paul Bauer
Add mtop comparison function
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2019-01-10
Berk Hess
Use std::vector in NbnxnPairlistCpu
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2019-01-09
Mark Abraham
Fix eioNames
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2019-01-09
Berk Hess
Added DefaultInitializationAllocator
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2019-01-09
Kevin Boyd
Clean up PME load balancing struct
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2019-01-07
Mark Abraham
Finish removing group-scheme all-vs-all support
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2019-01-04
Berk Hess
Split nbnxn pairlist types for CPU and GPU
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2019-01-04
Berk Hess
Replace NBNXN_CPU_CLUSTER_I_SIZE by c_nbnxnCpuIClusterSize
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2019-01-04
Paul Bauer
Change gmx_localtop_t to C++
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2018-12-30
David van der Spoel
Implemented native normal mode analysis tests.
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2018-12-27
Kevin Boyd
Remove unused function declarations in update.h
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2018-12-22
Paul Bauer
Fix mdrun -nb GPU on non-gpu builds
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2018-12-22
Mark Abraham
Fix unused parameter warning
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2018-12-22
Aleksei Iupinov
Add a sanity check for OpenCL devices
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2018-12-22
Jiannan Liu
Missing factor of 2 in cos-acceleration
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2018-12-11
Paul Bauer
Properly check for MSVC in build script
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2018-12-11
Szilárd Páll
Tweak the bonded GPU energy copy/wait operations
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2018-12-11
Berk Hess
Fix update groups with 2D/3D DLB
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2018-12-11
Berk Hess
Make large PME grids work on GPU
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2018-12-11
Berk Hess
Document mdrun mdp option modification
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2018-12-10
Pascal Merz
Failproof signal conversion
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2018-12-10
Paul Bauer
Make release notes html only
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2018-12-10
Paul Bauer
Change toctree depth in PDF manual
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2018-12-09
Mark Abraham
Fix POWER8 and POWER9 build
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2018-11-29
Paul Bauer
More fixes for ImageMagick test script
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2018-11-29
Magnus Lundborg
Make pull with COM from previous step work with MPI
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2018-11-29
Mark Abraham
Removed erronous manual variable handling
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2018-11-29
Paul Bauer
Fix reference manual image sizes
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2018-11-29
Paul Bauer
Fix reference manual doc build
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2018-11-28
Paul Bauer
Fix gcc-8 warnings
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2018-11-28
Mark Abraham
Introduce GpuBonded
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2018-11-27
Szilárd Páll
Add ARMPL support to admin script
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2018-11-27
Szilárd Páll
Add tweaks to support ARMPL for FFTs
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2018-11-26
Paul Bauer
Fix newline printing in -v output
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2018-11-22
Mark Abraham
Merge "Merge branch 'release-2019'"
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2018-11-20
Mark Abraham
Partial revert of "Fix inefficient shell minimization"
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2018-11-20
Mark Abraham
Merge "Merge release-2019 into master"
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2018-11-15
Paul Bauer
Refine FindSphinx
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2018-11-15
M. Eric Irrgang
Note GMX_ENABLE_CCACHE in build system docs.
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2018-11-15
Mark Abraham
Fix checkpoint restart of tpr with infinite step count
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2018-11-15
Paul Bauer
Rework GMXAPI tests
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2018-11-15
Mark Abraham
Relax arbitrary tolerance on rerun test
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2018-11-14
Mark Abraham
Fix OpenCL mdrun from installed path
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2018-11-11
Viacheslav Bolnykh
Fixing segfault in parallel MiMiC QM/MM runs
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2018-11-11
David van der Spoel
Fix entropy calculation in gmx anaeig
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2018-11-09
David van der Spoel
Change get_atom_index to allow multiple molecules.
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2018-11-08
Paul Bauer
Issue fatal error if checkpoint does not suit the .tpr
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2018-11-08
Mark Abraham
Pragma warning suppressins for icc+windows
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2018-11-07
Paul Bauer
Mark new cmake variables advanced
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2018-11-07
Szilárd Páll
Eliminate macro that expands to variable in PME GPU
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2018-11-07
Szilárd Páll
Ensure minimum exec width of the PME OpenCL kernels
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2018-11-07
Paul Bauer
Add global directory for simulation test inputs
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2018-11-06
Paul Bauer
Fix wrong branch for regressiontests
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2018-11-05
Mark Abraham
Make PME OpenCL enabled only for AMD devices
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2018-11-05
Paul Bauer
Make QM/MM code always compile
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2018-11-05
Alexey Shvetsov
Disable -Wno-missing-prototypes
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2018-11-05
Paul Bauer
Give more info when trying to build manual
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2018-11-01
Mark Abraham
Disable ccache by default
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2018-10-31
Berk Hess
Limit auto assignment of bondeds to GPUs
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2018-10-31
Jonathan Vincent
Add CUDA bonded kernels
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2018-10-31
Berk Hess
Work around expanded ensemble issues
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2018-10-31
Berk Hess
Correct VV integrator nstcalcenergy use
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2018-10-30
Mark Abraham
Improve ccache implementation
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2018-10-30
Paul Bauer
Change Table of contents depth
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2018-10-30
Mark Abraham
Rename to GMX_OPENCL_NB_CLUSTER_SIZE
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2018-10-26
Mark Abraham
Merge "Merge branch release-2018 into release-2019...
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2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
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2018-10-26
Berk Hess
Add missing mass term to deltaH
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2018-10-25
Mark Abraham
Introduce ArrayRefWithPadding
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2018-10-25
Paul Bauer
Change doc build without image conversion
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2018-10-24
Paul Bauer
Fix MPI w/o MPI_IN_PLACE
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2018-10-22
Paul Bauer
Prepare master for 2020
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2018-10-21
Berk Hess
Fix mdrun start/end time print
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2018-10-19
M. Eric Irrgang
Documentation bug in gmxapi/context.h
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2018-10-18
Berk Hess
Add env.var. to disable update groups
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2018-10-16
Mark Abraham
Eliminated t_ifunc from t_interaction_function
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2018-10-16
Magnus Lundborg
Move gmx_ffparams_t to forcefieldparameters
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2018-10-16
Mark Abraham
Task assignment for bonded interactions on CUDA GPUs
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2018-10-16
Mark Abraham
Fix compiler issues
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2018-10-16
Mark Abraham
Removed support for NVIDIA CC 2.x devices (codename...
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2018-10-15
Mark Abraham
Create ExclusionBlocks
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2018-10-15
Mark Abraham
De-duplicating mdrun setup
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2018-10-15
Magnus Lundborg
Enable output of average pull force and positions.
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2018-10-14
M. Eric Irrgang
Resolve some linter warnings.
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2018-10-14
M. Eric Irrgang
Test signaling facility through session resources.
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2018-10-14
Szilárd Páll
Modernize OpenCL memory allocation flags
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2018-10-14
M. Eric Irrgang
Clean up gmxapi testsupport output.
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2018-10-14
M. Eric Irrgang
gmxapi::UsageError
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2018-10-14
M. Eric Irrgang
Allow API access to simulation signals.
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2018-10-13
Aleksei Iupinov
Add and enable PME OpenCL
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2018-10-12
M. Eric Irrgang
Add API for adding MDModules / Restraints.
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2018-10-12
Berk Hess
Implement assigning bondeds to the GPU
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