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Add preprocessing and integration test for transformation coordinate
2021-10-27
Oliver Fleetwood
Add preprocessing and integration test for transformation...
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2021-10-05
Berk Hess
Make AWH bias sharing more flexible
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2021-10-04
Berk Hess
Add transformation pull coord mdp examples
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2021-10-04
Berk Hess
Improve transformation coordinate expression checks
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2021-10-01
Berk Hess
Avoid overflows in free-energy kernel
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2021-09-29
Eliane Briand
Relax requirement for bonded atom type names
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2021-09-29
Magnus Lundborg
SIMD support for nonbonded free-energy kernels
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2021-09-29
Szilárd Páll
Allow disabling cj prefetch in the CUDA nbnxm kernels
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2021-09-24
Berk Hess
Add manual subsection for transformation pull coord
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2021-09-21
Berk Hess
Prepare ThreadedForceBuffer for FE kernel use
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2021-09-10
Berk Hess
Compute correct dV/dl when nstcalcenergy % nstdhdl...
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2021-09-03
Paul Bauer
Add support for transformation pull coordinates
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2021-08-30
Berk Hess
Fix grompp note on comm removal with posres
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2021-08-30
Berk Hess
Make orires work with DD particle reordering
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2021-07-02
Berk Hess
Revert "GROMACS 2021.3 release"
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2021-07-01
Berk Hess
GROMACS 2021.3 release
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2021-04-30
Mark Abraham
Prohibit SETTLE interactions on atoms with perturbed...
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2021-02-10
Berk Hess
Fix gmx_rmpbc_init with InteractionDefinitions
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2020-11-26
Berk Hess
Fix pull fatal error message
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2020-11-11
Berk Hess
Update gmx msd documentation
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2020-10-21
Berk Hess
Fix pull code bug with DD and atom sets
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2020-10-09
Berk Hess
Add MTS support for pull and AWH
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2020-10-05
Berk Hess
Remove incorrect cycle suppression
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2020-09-25
Berk Hess
Fix grompp group handling with frozen system
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2020-09-10
Berk Hess
Add angles to ListedForces selections
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2020-09-10
Berk Hess
Fix memory corruption with strings in grompp
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2020-08-27
Berk Hess
Add ForceBuffers class
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2020-08-13
Berk Hess
Add new FEP perturbation check functions
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2020-06-22
Berk Hess
Fix tpxio function type update table
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2020-06-18
Berk Hess
Convert t_forcetable to C++
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2020-06-03
Berk Hess
Turn SettleData into a class
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2020-05-20
Berk Hess
Remove t_mdatoms from Nbnxm setAtomProperties()
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2020-03-19
Berk Hess
Simplify finish_update()
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2020-03-19
Berk Hess
Remove at_start from t_graph
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2020-03-18
Berk Hess
Remove use of graph in do_force()
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2020-03-18
Berk Hess
Use WholeMoleculeTransform for orires and epsilon-surface
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2020-03-18
Berk Hess
Add WholeMoleculeTransform class
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2020-03-10
Berk Hess
Fix type in range and add tests
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2020-03-02
Berk Hess
Fix too small pairlist buffer on Intel GPUs
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2020-02-04
Berk Hess
Actually fix PME forces with FE without perturbed q/LJ
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2020-01-22
Berk Hess
Minor cleanup in constraint and shellfc code
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2020-01-22
Berk Hess
Fix illegal memory access in PME communication
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2020-01-16
Berk Hess
Correct fixed redmine issue id from 3297 to 3296
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2020-01-15
Berk Hess
Fix multisim with parallel simulation
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2020-01-13
Berk Hess
Avoid unnecessary exclusion generation in DD
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2019-12-20
Christian Blau
Remove problematic output of gmx angle
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2019-12-19
Berk Hess
Expand ListOfLists pushBack() functionality
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2019-12-19
Berk Hess
Remove exclusions from t_topology
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2019-12-17
Paul Bauer
Test parallel mpi only with openmp
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2019-12-12
Szilárd Páll
Allow overlapping CPU force H2D with compute
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2019-12-02
Paul Bauer
Set update to run on GPU by default if possible
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2019-12-02
Jonathan Vincent
Heuristics for switching between CUDA spread/gather...
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2019-11-29
Berk Hess
Merge "Merge branch release-2019 into release-2020...
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2019-11-28
Berk Hess
Update documenation for NPT GPU update
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2019-11-28
Berk Hess
Remove assertion failure in AWH without initial stage
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2019-11-28
Berk Hess
Fix bug with GPU pressure scaling at non T-scaling...
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2019-11-18
Berk Hess
Fix intermolecular interactions with DD
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2019-10-31
Artem Zhmurov
Remove excessive H2D and D2H copies of forces when...
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2019-10-24
Berk Hess
Fix initializers in locality.h
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2019-10-23
Berk Hess
Move locality.h from nbnxm to mdtypes
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2019-10-23
Artem Zhmurov
Slight improvements to decideWhetherToUseGpuForUpdate...
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2019-10-23
Berk Hess
Fix illegal memory access in FE calculations
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2019-10-23
Berk Hess
Expand documentation for nbnxn_put_on_grid()
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2019-10-21
Artem Zhmurov
Update the copyright message
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2019-10-18
Szilárd Páll
Add strict assertions on x synchronizer in PME
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2019-10-18
Christian Blau
Manual entry and .mdp option for adaptive force scaling
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2019-10-18
Szilárd Páll
Fix genion clang-8 warning
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2019-10-18
Christian Blau
genion: prohibit ion placement close to non-solvent
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2019-10-18
Artem Zhmurov
Remove excessive H2D and D2H copies of velocities when...
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2019-10-17
Szilárd Páll
Eliminate spurious GPU->CPU copy
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2019-10-09
Berk Hess
Fix harmless OpenMP write race
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2019-10-09
Berk Hess
Fix GPU atom data init timer issue
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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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2019-10-04
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 setting maxNumColumns in Nbnxm::GridSet
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2019-10-01
Berk Hess
Simplify DD exclusion counting
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2019-09-30
Berk Hess
Actually fix gmx wham with angle geometries
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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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2019-09-26
Berk Hess
Made mdrun appending work again
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2019-09-23
Berk Hess
Limit Zen nbnxm kernel choice to Zen 1
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2019-09-23
Mark Abraham
Fix 1D-1pulse support
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2019-09-21
Berk Hess
Fix incorrect shift forces for CMAP
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2019-09-20
Berk Hess
Fix DD 1 pulse checks without DLB
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2019-09-19
Berk Hess
Remove charge group data from t_forcerec
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2019-09-13
Berk Hess
Fix nonbonded-bench compilation issue
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2019-09-12
Berk Hess
Fix master not compiling
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2019-09-05
Berk Hess
Extract DDRankSetup from gmx_domdec_comm_t
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2019-09-04
Berk Hess
Extract getting of DDSystemInfo
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2019-09-04
Berk Hess
Simplify handling of DD bonded distances
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2019-09-04
Berk Hess
Move constraint and bonded filtering info into DDSystemInfo
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2019-09-03
Berk Hess
Extract DDSystemInfo from gmx_domdec_comm_t
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2019-09-03
Berk Hess
Unify manual and auto DD grid choices
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2019-08-26
Berk Hess
Fix grompp constraints=all-angles with constraints
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2019-08-20
Mark Abraham
Reduce cosine acceleration quantity properly
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2019-08-20
Berk Hess
Fix missing bonded forces with CUDA GPUs and DD
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2019-08-05
Berk Hess
Change ForceOutputs to a class
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