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alexxy/gromacs.git
2019-10-10
Artem Zhmurov
Add management for velocities and forces copy events...
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2019-10-10
Szilárd Páll
Add management for coordinates copy events into StatePr...
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2019-10-09
Szilárd Páll
Add GPU event to mark that coordinate update is done
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2019-10-08
Berk Hess
Make nbnxm a proper module
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2019-10-08
Berk Hess
Simplify ewald_LRcorrection() call signature
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2019-10-08
M. Eric Irrgang
Update handling of CMake policy 68..
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2019-10-08
Artem Zhmurov
Fix for the recent nightly failure
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2019-10-08
Prashanth Kanduri
Fused two if branches with the same conditional
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2019-10-07
Artem Zhmurov
Pass the GPU streams to StatePropagatorDataGpu constructor
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2019-10-07
Mark Abraham
Extend GPU traits class
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2019-10-07
Artem Zhmurov
Clean up the comments sections in Update-Constrain
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2019-10-07
M. Eric Irrgang
Update rpath comments in src/api/cpp
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2019-10-07
Artem Zhmurov
Fix a bug in GPU halo exchange initialization
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2019-10-04
Mark Abraham
Fix that tests intended for multiple ranks run that way
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2019-10-04
Berk Hess
Fix random energy and virial with PME on GPU on a PME...
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2019-10-03
Artem Zhmurov
Fix the bug with offloading the PME-only ranks to GPU
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2019-10-03
Berk Hess
Fix GPU atom data init timer issue
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2019-10-03
Berk Hess
Use gmx::Range for iZones in pair search
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2019-10-03
M. Eric Irrgang
Build gmxapi documentation in main GROMACS documentation.
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2019-10-03
Berk Hess
Fix setting maxNumColumns in Nbnxm::GridSet
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2019-10-02
Carsten Kutzner
Update the www link to the Doxygen documentation in...
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2019-10-02
Artem Zhmurov
Eliminate D2D copy in update constraints
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2019-10-02
Berk Hess
Fix harmless OpenMP write race
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2019-10-02
Paul Bauer
Fix failures in clang-8 nightly build
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2019-10-02
Mark Abraham
Improve PME testing
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2019-10-01
Berk Hess
Use gmx::Range in domdec
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2019-10-01
Artem Zhmurov
StatePropagatorDataGpu object to manage GPU forces...
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2019-10-01
Mark Abraham
Move GPU task assignment
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2019-10-01
Mark Abraham
Fix icc warnings
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2019-10-01
Berk Hess
Completely remove charge groups
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2019-10-01
Berk Hess
Simplify DD exclusion counting
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2019-10-01
Christoph Junghans
cmake: add missing header to legacy api
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2019-10-01
Pascal Merz
Output correct kinetic at last step (modular simulator)
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2019-10-01
Mark Abraham
Removed dependency on commrec of mdrun setup
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2019-09-30
Carsten Kutzner
Move ForceProviders class into the gmx namespace
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2019-09-30
Mark Abraham
Make a builder for DD
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2019-09-30
Szilárd Páll
Move PME GPU program building later
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2019-09-30
Berk Hess
Remove charge group code from forcerec
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2019-09-30
Carsten Kutzner
Corrected a few typos in documentation and comments
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2019-09-30
Szilárd Páll
Make the wait on PME GPU results conditional
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2019-09-29
Berk Hess
Increase ti3p5 minimization test tolerance
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2019-09-28
Berk Hess
Fix CG minimization with DD
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2019-09-27
Artem Zhmurov
Slight improvements to GPU update/constraints initializ...
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2019-09-27
Szilárd Páll
Switch GPU update off by default
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2019-09-27
Artem Zhmurov
Introduce stream management to GPU Update-Constraints
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2019-09-27
Berk Hess
Extract gmx::Range
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2019-09-27
Berk Hess
Fix location of angle in vsite figure
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2019-09-27
Mark Abraham
Improve MiMiC test implementation
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2019-09-27
Mark Abraham
Stop checking CUDA version reported by nvcc
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2019-09-27
Mark Abraham
Fix gro file output with index groups
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2019-09-27
Mark Abraham
Add tests for editconf file conversion with indexing
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2019-09-27
Mark Abraham
Remove leftover support for pre-9.0 CUDA
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2019-09-26
Berk Hess
Made mdrun appending work again
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2019-09-26
Paul Bauer
Revert "Remove update flag again"
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2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
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2019-09-25
Paul Bauer
GROMACS 2020 first beta release
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2019-09-25
Mark Abraham
Fix log file flag output
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2019-09-24
Paul Bauer
Add test for noappend
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2019-09-24
Mark Abraham
Fix no-MPI CUDA build
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2019-09-24
Mark Abraham
Merge "Merge branch release-2019 into master"
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2019-09-24
Magnus Lundborg
Add .part0001. to files from the first run with -noappend.
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2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-24
Paul Bauer
Read in TPR char buffer as vector
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2019-09-24
Mark Abraham
Fix clang unused-function warnings
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2019-09-24
Berk Hess
Remove obsolete dd_get_ns_ranges()
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2019-09-24
Paul Bauer
Add release notes for modular simulator
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2019-09-23
Paul Bauer
Fix issues when PME rank request becomes negative
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2019-09-23
Berk Hess
Limit Zen nbnxm kernel choice to Zen 1
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2019-09-23
Pascal Merz
Parrinello-Rahman for md-vv
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2019-09-23
Pascal Merz
Parrinello-Rahman barostat for modular simulator (leap...
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2019-09-23
Paul Bauer
Change MPI setup to communicate TPR as buffer
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2019-09-23
Pascal Merz
Zero pressure and virial tensors at beginning of step
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2019-09-23
Pascal Merz
Introduce FEP into modular simulator
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2019-09-23
Christian Blau
Grompp error for mismatching nst for energy calulation...
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2019-09-23
Christian Blau
Amendments to density fitting manual section
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2019-09-23
Mark Abraham
Fixes to broken CUDA compiler flags
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2019-09-23
Pascal Merz
Make CheckpointHelper safer and easier to use
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2019-09-23
Mark Abraham
Fix 1D-1pulse support
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2019-09-23
Pascal Merz
Fix vrescale thermostat integral (modular simulator)
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2019-09-22
Christoph Junghans
workaround for rhel bug #1749463, cmake bug #18349
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2019-09-22
Christian Blau
Add cross-correlation as density simlarity measure
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2019-09-22
Paul Bauer
Remove update flag again
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2019-09-22
Berk Hess
Remove cgs_gl from gmx_domdec_comm_t
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2019-09-22
Artem Zhmurov
Disable GPU update/constraints when neither PME nor...
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2019-09-21
Berk Hess
Fix incorrect shift forces for CMAP
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2019-09-20
Pascal Merz
Fix restarts in modular simulator
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2019-09-20
Pascal Merz
Fix domdec for md-vv modular simulator
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2019-09-20
Berk Hess
Fix DD 1 pulse checks without DLB
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2019-09-20
Mark Abraham
Refactor to create a GpuTaskAssignments object
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2019-09-20
Pascal Merz
Run simulator equivalence tests in double precision...
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2019-09-19
Berk Hess
Remove bLocalCG from DD code
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2019-09-19
Berk Hess
Remove obsolete make_exclusions_zone_cg()
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2019-09-19
Christian Blau
Check input record also in tests
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2019-09-19
Mark Abraham
Use GPU halo exchange only when compatible DD is available
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2019-09-19
Berk Hess
Remove charge group data from t_forcerec
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2019-09-19
Mark Abraham
Further improve getDDGridSetup
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2019-09-19
Paul Bauer
Add basic interface to run update on GPU
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2019-09-19
ejjordan
Remove or update comments containing 'group scheme'
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2019-09-19
Berk Hess
Add haveFreeEnergyWork to DomainLifetimeWorkload flags
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2019-09-19
Paul Bauer
Split up do_tpx_body functions
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