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alexxy/gromacs.git
2021-06-11
Andrey Alekseenko
SYCL: Shorten mangled kernel name types
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2021-06-11
Joe Jordan
Add createNbnxmCPU, usage, and test
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2021-06-10
Paul Bauer
Update parts of the CPU CMAP kernel
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2021-06-10
Pascal Merz
Refactor temperature annealing
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2021-06-10
Pascal Merz
Allow elements to schedule pre-step and post-step functions
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2021-06-09
Andrey Alekseenko
Remove some unused-but-set variables
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2021-06-09
Andrey Alekseenko
Bump hipSYCL version in the CI container
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2021-06-09
Artem Zhmurov
Use [..] instead of at(..) in LINCS GPU data management...
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2021-06-09
Joe Jordan
Move nbnxm setup responsibility to its own files and...
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2021-06-09
Artem Zhmurov
Compute reference indices in GPU LINCS upon data prepar...
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2021-06-09
Joe Jordan
Expose and test getVdwKernelType
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2021-06-09
Paul Bauer
Add .clang-tidy file for nbnxn tests
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2021-06-09
Joe Jordan
Extend nblib listed pbc holder and template kernels
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2021-06-09
Pascal Merz
Prepare simulated annealing refactoring
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2021-06-08
Joe Jordan
CoulombKernelType enum, lookup function, and tests
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2021-06-08
Pascal Merz
Unify FEP period setting
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2021-06-08
Szilárd Páll
Work around hipSYCL buffer reinterpret error
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2021-06-08
M. Eric Irrgang
Remove gmxapi roadmap.rst and acceptance tests.
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2021-06-08
Andrey Alekseenko
Fix clang-tidy complaints
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2021-06-08
Paul Bauer
Allow selection of rocm version to install
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2021-06-08
Mark Abraham
Unite the post-DD-partition update of the local topology
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2021-06-07
Mark Abraham
Add hasPerturbedChargeIn14Interaction to atomInfo bits
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2021-06-07
Pascal Merz
Introduce Trotter decomposition / MTTK for modular...
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2021-06-07
Paul Bauer
Use enum class for checkpoint version
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2021-06-07
Mark Abraham
Make LocalTopologyChecker class and hide implementation...
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2021-06-07
ejjordan
Rename some paramters in nblib listed forces
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2021-06-07
Mark Abraham
Add unit tests for topology sorting
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2021-06-07
Artem Zhmurov
Remove duplicating pointers to device buffers in GPU...
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2021-06-07
Alan Gray
Push GPU PME-PP force from PME task instead of pull...
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2021-06-07
Andrey Alekseenko
Add SYCL-related information to the mdrun version header
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2021-06-07
Dmitry Morozov
Added EnergyOutputRequestChecker notification for MDModules
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2021-06-07
Joe Jordan
Miscellaneous updates from nblib
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2021-06-07
Mark Abraham
Update to Ubuntu 20.04 in CI
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2021-06-07
Artem Zhmurov
Fix clang-format
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2021-06-06
Joe Jordan
Updates to nblib test infra and tests
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2021-06-04
Pascal Merz
AWH data structures modular checkpointing
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2021-06-04
Pascal Merz
Pull and AWH exact continuation tests
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2021-06-04
Mark Abraham
Convert atomInfo to int64_t
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2021-06-04
Szilárd Páll
Require CUDA 11.0
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2021-06-04
Szilárd Páll
Move useMts flag from forcerec to simulationWorkload
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2021-06-03
Artem Zhmurov
Make constraints and SETTLE tests backend-agnostic
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2021-06-03
Mark Abraham
Remove useless charge-group work during repartitioning
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2021-06-03
Mark Abraham
Update tested CUDA versions
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2021-06-03
Mark Abraham
Remove preprocessor usage for atomInfo
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2021-06-03
Dmitry Morozov
Added QM input file name as command-line parameter...
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2021-06-03
Szilárd Páll
Fix getLocalAtomCount()
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2021-06-03
Berk Hess
Minor pull code cleanup
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2021-06-03
Szilárd Páll
Add domainWorkload flags for CPU local force contributions
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2021-06-03
Pascal Merz
Free energy history modular checkpointing
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2021-06-03
Szilárd Páll
Add a getter function for the local atom count
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2021-06-03
Pascal Merz
Remove unneeded template keyword which trips up MSVC
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2021-06-02
Andrey Alekseenko
SYCL: Update env. vars to select GPUs
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2021-06-02
Dmitry Morozov
Add notifications for MDModules that will be used in...
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2021-06-02
Mark Abraham
Removed GMX_CLANG_CUDA build using old versions
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2021-06-01
Andrey Alekseenko
Mark a variable as unused in non-MPI build
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2021-06-01
Eliane Briand
Fix gmx nmr -viol option
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2021-05-31
Mark Abraham
Finish breaking up domdec_topology.cpp
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2021-05-31
ejjordan
Increase const correctness in gmx_pme_send_parameters
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2021-05-31
Mark Abraham
Move total bonded count to LocalTopologyChecker
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2021-05-31
Mark Abraham
Split localtopology from domdec_topology
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2021-05-31
Mark Abraham
Partial renaming of cginfo to atom info
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2021-05-31
Andrey Alekseenko
Fix one more missing template declaration
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2021-05-31
Pascal Merz
Introduce Andersen temperature coupling for modular...
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2021-05-31
Andrey Alekseenko
Add nightly CI test on OneAPI + Intel GPU
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2021-05-30
Andrey Alekseenko
Disable false-positive warnings for ICPX 2021.2.0
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2021-05-28
Paul Bauer
Fix missing template declaration
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2021-05-28
Mark Abraham
Compute global bonded interaction count from system...
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2021-05-28
Eliane Briand
Reworked convert-tpr runtime extension
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2021-05-27
Mark Abraham
Remove orphaned code
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2021-05-27
Mark Abraham
Move reverse topology code to its own translation unit
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2021-05-27
Artem Zhmurov
Add release notes about REMD with GPU update
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2021-05-27
Pascal Merz
Clean up simulator algorithm
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2021-05-27
Artem Zhmurov
Rename GpuBonded into ListedForcesGpu
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2021-05-27
Paul Bauer
Disable CUDA clang-tidy test
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2021-05-27
Mark Abraham
Move the code of what will later implement LocalTopolog...
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2021-05-26
Dmitry Morozov
Moved PME-only ranks check to domain decomposition...
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2021-05-26
Szilárd Páll
Eliminate redundant GPU force reduction event dependency
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2021-05-26
Mark Abraham
Fix clang-format
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2021-05-26
ejjordan
Remove foreign energy groups from gmx_enerdata_t
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2021-05-26
Joe Jordan
Move t_forcetable and table enums to forcetable header
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2021-05-26
Szilárd Páll
Implement generic j-reduction in the nbnxm SYCL kernels
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2021-05-26
Paul Bauer
Fix clang tidy version for CUDA
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2021-05-26
Pascal Merz
Introduce domain decomposition notifications
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2021-05-25
Pascal Merz
Split expanded ensemble function
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2021-05-25
Joe Jordan
Only Pass needed data to nonbonded param setup in forcerec
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2021-05-24
Paul Bauer
Add CUDA clang tidy build to CI
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2021-05-24
Paul Bauer
Apply clang-tidy-11 fixes to CUDA files
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2021-05-24
Joe Jordan
Remove dead members from gmx_pme_t
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2021-05-24
Joe Jordan
Remove forcerec from dispatchFreeEnergyKernel signature
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2021-05-24
M. Eric Irrgang
Let installed library options default to BUILD_SHARED_LIBS.
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2021-05-24
Mark Abraham
Remove GMX_CONSTRVIR
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2021-05-24
Pascal Merz
Add a const getter for the enerd struct to EnergyData
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2021-05-24
Pascal Merz
Implement Berendsen and c-rescale pressure coupling...
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2021-05-21
Pascal Merz
Expose DD distribution of free energy history
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2021-05-21
Pascal Merz
Introduce frequency for CompositeSimulatorElement
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2021-05-21
Szilárd Páll
Workaround for a hipSYCL assertion error
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2021-05-20
Joe Jordan
Localize variables in gmx_pme_do
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2021-05-20
Alan Gray
Remove GPU update restriction for replica exchange
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2021-05-20
Artem Zhmurov
Use MessageStringCollector class to construct error...
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2021-05-20
Paul Bauer
Disable ArrayRefDeathTests when building without assertions
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