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alexxy/gromacs.git
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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2021-05-20
ejjordan
Remove inputrec from do_ewald
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2021-05-20
Joe Jordan
Localize variables in ewald_LRcorrection
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2021-05-19
Artem Zhmurov
Fix clang-format
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2021-05-19
Andrey Alekseenko
Support GPU update without constraints
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2021-05-19
ejjordan
Make TrotterSequence enum class
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2021-05-19
Joe Jordan
Clean up some headers in mdlib
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2021-05-19
ejjordan
Remove forcerec and inputrec from ewald_LRcorrection
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2021-05-19
Paul Bauer
Add nullptr check in ArrayRef from array construction
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2021-05-19
Artem Zhmurov
Make common Leap-Frog device code backend-agnostic
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2021-05-19
ejjordan
Remove forcerec from ewald_charge_correction
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2021-05-18
Andrey Alekseenko
Fix CMake 3.20 warnings when compiling with IntelLLVM
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2021-05-18
Andrey Alekseenko
Remove unused StatisticsStatus values
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2021-05-18
Joe Jordan
Fix several doxygen errors
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2021-05-17
Artem Zhmurov
Move the stub for X buffer ops into OpenCL
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2021-05-17
Mark Abraham
Refactor gmx_reverse_top_t
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2021-05-17
Artem Zhmurov
Make NBNXM force getter available in all backends
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2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
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2021-05-14
Artem Zhmurov
Use appendIf(..) method of MessageStringCollector where...
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2021-05-14
Artem Zhmurov
Remove extra device force getter from NBNXM
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2021-05-13
Artem Zhmurov
Add appendIf(..) method and tests for MessageStringColl...
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2021-05-13
Mark Abraham
Decouple update group handling from domain decompositio...
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2021-05-11
Andrey Alekseenko
Add SYCL implementation of X/V scale kernel
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2021-05-11
Artem Zhmurov
Make common Update-Constraints code backend-agnostic
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2021-05-11
Artem Zhmurov
Name the MDRun FEP test binary consistently
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2021-05-11
Szilárd Páll
Remove GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE legacy flag...
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2021-05-11
Paul Bauer
Add test for single residue chain
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