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Fix pull fatal error message
2020-11-26
Berk Hess
Fix pull fatal error message
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2020-10-21
Berk Hess
Fix pull code bug with DD and atom sets
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2020-09-25
Berk Hess
Fix grompp group handling with frozen system
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2020-06-22
Berk Hess
Fix tpxio function type update table
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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
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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2019-12-20
Christian Blau
Remove problematic output of gmx angle
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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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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-31
Berk Hess
Remove unused CGLO_INITIALIZATION
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2019-07-31
Berk Hess
Remove vcm removal from compute_globals()
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2019-07-30
Berk Hess
Use invsqrt and cbrt in free energy kernel
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2019-07-29
Berk Hess
Fix segmentation fault with cosine pulling
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2019-07-28
Berk Hess
Removed generalized reaction-field
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2019-07-22
Szilárd Páll
Conditionally pin GPU-related grid data
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2019-07-05
Berk Hess
Change affinity enum to enum class
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2019-07-02
Berk Hess
Refactor thread affinity checking
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2019-06-26
Berk Hess
Remove tabulation from free-energy kernel
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2019-06-17
Berk Hess
Remove unused nbnxm include files
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2019-06-10
Berk Hess
Fix gmx wham with angle geometries
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2019-05-14
Berk Hess
Make all do_force_lowlevel() input const
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2019-05-14
Berk Hess
Correct user guide postion restraint virial
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2019-05-04
Berk Hess
Remove PME exclusion correction
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2019-05-03
Berk Hess
Removed non-existent AWH mdp option
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2019-05-03
Berk Hess
Convert manage_threading_t and gmx_enerdata_t to C++
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2019-04-30
Berk Hess
Add con/destructor for t_forcetable
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2019-04-30
Berk Hess
Convert DispersionCorrection to a class
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2019-04-24
Szilárd Páll
Fix CUDA fallback shmem gather reduction
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2019-04-18
Szilárd Páll
Fix warnings & consolidate declarations
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2019-04-18
Mark Abraham
Move pull work struct out of inputrec
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2019-04-18
Mark Abraham
Improve swapcoords session lifetime management
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2019-04-17
Berk Hess
Remove group scheme search code
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2019-04-17
Berk Hess
Simplify vsite PBC handling
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2019-04-16
Szilárd Páll
Group scheme related cleanup
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2019-04-16
Szilárd Páll
Remove Group scheme neighbor search wrapper
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2019-04-16
Paul Bauer
Fix off-by-one error in gmx cluster
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2019-03-28
Mark Abraham
Move DomdecOptions into its own header
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2019-03-26
Szilárd Páll
Skip PBC calculation when there are no listed forces
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2019-03-26
Szilárd Páll
do_force_cutsVERLET cleanup
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2019-03-25
Berk Hess
Convert nbnxn_pairlist_set_t to class PairlistSet
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2019-03-25
Artem Zhmurov
Remove unused headers
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2019-03-15
Berk Hess
Change nbnxn_search to class PairSearch
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2019-03-15
Berk Hess
Extract DomainSetup from nbnxn_search
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2019-03-14
Berk Hess
Change nbnxm macros to constexpr
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2019-03-14
Berk Hess
Move functions to gridset.cpp
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2019-03-14
Berk Hess
Add nbnxm GridSet class
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