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Improve MessageStringCollector
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
2021-11-03
Andrey Alekseenko
Fix random typos
tree
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commitdiff
2021-11-03
Andrey Alekseenko
SYCL: Use acc.bind(cgh) instead of cgh.require(acc)
tree
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commitdiff
2021-11-02
Berk Hess
Add second LINCS atom update task
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commitdiff
2021-10-30
Andrey Alekseenko
Silence clang-tidy warnings
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commitdiff
2021-10-29
Alan Gray
Simplify GPU force reduction conditionals
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commitdiff
2021-10-29
Berk Hess
Reimplement constant acceleration groups
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commitdiff
2021-10-27
Joe Jordan
Throw on failure in gmx_file_rename
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commitdiff
2021-10-26
Mark Abraham
Remove short-circuit logic for OpenMP setup
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commitdiff
2021-10-25
Andrey Alekseenko
Silence Clang's constant-logical-operand warning
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commitdiff
2021-10-22
Andrey Alekseenko
Get rid of sycl::buffer::reinterpret
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commitdiff
2021-10-22
Andrey Alekseenko
Activate GPU update support in SYCL build
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commitdiff
2021-10-21
Andrey Alekseenko
Balance event consumption for GPU update code path
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commitdiff
2021-10-21
Berk Hess
Add lambda state to dhdl.xvg with AWH fep
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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commitdiff
2021-10-18
Andrey Alekseenko
Fix UB when generating local indices for constraints
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commitdiff
2021-10-14
Alan Gray
Pipeline GPU PME Spline/Spread with PP Comms
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commitdiff
2021-10-12
Andrey Alekseenko
Stop timers in GpuForceReduction with no atoms
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commitdiff
2021-10-09
Andrey Alekseenko
SYCL: Reduce local memory usage of LINCS kernel
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commitdiff
2021-10-06
Pascal Merz
Implement pull for modular simulator
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commitdiff
2021-10-06
Artem Zhmurov
Add constraints test with multiple molecules
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commitdiff
2021-10-06
Andrey Alekseenko
Fix SYCL LINCS kernel
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commitdiff
2021-10-06
Artem Zhmurov
Add missing synchronization calls in CUDA version of...
tree
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commitdiff
2021-10-06
Alan Gray
Rework GPU halo and state propagator streams and depend...
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commitdiff
2021-10-05
Gaurav Garg
Fix force reduction dependencies with process-MPI and...
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commitdiff
2021-09-29
Artem Zhmurov
Use reference data in constraints tests
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commitdiff
2021-09-29
Magnus Lundborg
SIMD support for nonbonded free-energy kernels
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commitdiff
2021-09-28
Berk Hess
Fix bug with vsites, DD, OpenMP and large systems
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commitdiff
2021-09-27
Szilárd Páll
Fix stepWork.useGpuXHalo on search steps
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commitdiff
2021-09-27
Mark Abraham
Use ObservablesReducer for LINCS RMSD computation
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commitdiff
2021-09-25
Berk Hess
Replace DOMAINDECOMP macro by a renamed function
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commitdiff
2021-09-24
Berk Hess
Also use DD partitioning in serial
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commitdiff
2021-09-23
Mark Abraham
Initialize t_inputrec properly
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commitdiff
2021-09-23
Mark Abraham
Use ObservablesReducer for check of DD bonded interacti...
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commitdiff
2021-09-23
ejjordan
Make CpuPpLongRangeNonbondeds class
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commitdiff
2021-09-22
Pascal Merz
Introduce expanded ensemble in modular simulator
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commitdiff
2021-09-21
Andrey Alekseenko
Fix rare UB / assertion failure in MdlibUnitTest
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commitdiff
2021-09-16
Artem Zhmurov
Miscellaneous doxygen fixes
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commitdiff
2021-09-16
Artem Zhmurov
Use a pointer to kernel parameters instead of a reference
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commitdiff
2021-09-15
Artem Zhmurov
Add SYCL implementation of LINCS
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-09-07
Mark Abraham
Introduce plumbing for ObservablesReducer
tree
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commitdiff
2021-08-30
Berk Hess
Make orires work with DD particle reordering
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commitdiff
2021-08-28
Andrey Alekseenko
SYCL: Fully switch to atomic_ref
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commitdiff
2021-08-27
Gaurav Garg
Removes PME rank dependency on Non-local X H2D copy...
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commitdiff
2021-08-26
Andrey Alekseenko
Add missing Doxygen for SYCL functions and some others
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commitdiff
2021-08-26
Artem Zhmurov
Make the output of the constraints tests readable
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commitdiff
2021-08-25
Berk Hess
Enable atom reordering in WholeMoleculeTransform
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commitdiff
2021-08-19
Szilárd Páll
Avoid using cr->duty in setupStepWorkload
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commitdiff
2021-08-19
Szilárd Páll
Add separate PME rank SimluationWorkload flags
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-08-18
Szilárd Páll
Add PP decomposition simluationWorkload flags
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commitdiff
2021-08-17
Artem Zhmurov
Move the ownership of the xUpdatedOnDevice event to...
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commitdiff
2021-08-17
Andrey Alekseenko
Random cosmetic fixes
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commitdiff
2021-08-16
Artem Zhmurov
Add common header to GpuEventSynchronizer
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commitdiff
2021-08-13
Andrey Alekseenko
Remove duplicate waiting for coordinates
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commitdiff
2021-08-09
Artem Zhmurov
Add SYCL SETTLE kernel
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commitdiff
2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
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commitdiff
2021-08-01
Alan Gray
Remove MPI comm from GPU PME-PP force transfer initiation
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commitdiff
2021-07-26
Andrey Alekseenko
Remove duplicate waiting for coordinates
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commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
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commitdiff
2021-06-17
Mark Abraham
Rework -Weverything
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commitdiff
2021-06-16
Joe Jordan
Use unique_ptr<ListedForcesGpu> in forcerec
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commitdiff
2021-06-15
Mark Abraham
Remove some NOLINT now that clang-tidy-11 is required
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commitdiff
2021-06-11
Andrey Alekseenko
SYCL: Shorten mangled kernel name types
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commitdiff
2021-06-10
Pascal Merz
Refactor temperature annealing
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commitdiff
2021-06-09
Artem Zhmurov
Use [..] instead of at(..) in LINCS GPU data management...
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commitdiff
2021-06-09
Artem Zhmurov
Compute reference indices in GPU LINCS upon data prepar...
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commitdiff
2021-06-09
Pascal Merz
Prepare simulated annealing refactoring
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commitdiff
2021-06-07
Mark Abraham
Add hasPerturbedChargeIn14Interaction to atomInfo bits
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commitdiff
2021-06-07
Paul Bauer
Use enum class for checkpoint version
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commitdiff
2021-06-07
Mark Abraham
Make LocalTopologyChecker class and hide implementation...
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commitdiff
2021-06-07
Dmitry Morozov
Added EnergyOutputRequestChecker notification for MDModules
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commitdiff
2021-06-04
Mark Abraham
Convert atomInfo to int64_t
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commitdiff
2021-06-04
Szilárd Páll
Move useMts flag from forcerec to simulationWorkload
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commitdiff
2021-06-03
Artem Zhmurov
Make constraints and SETTLE tests backend-agnostic
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commitdiff
2021-06-03
Mark Abraham
Remove preprocessor usage for atomInfo
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commitdiff
2021-06-03
Szilárd Páll
Fix getLocalAtomCount()
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commitdiff
2021-06-03
Berk Hess
Minor pull code cleanup
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commitdiff
2021-06-03
Szilárd Páll
Add domainWorkload flags for CPU local force contributions
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commitdiff
2021-06-03
Szilárd Páll
Add a getter function for the local atom count
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commitdiff
2021-05-31
ejjordan
Increase const correctness in gmx_pme_send_parameters
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commitdiff
2021-05-31
Mark Abraham
Partial renaming of cginfo to atom info
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commitdiff
2021-05-31
Andrey Alekseenko
Fix one more missing template declaration
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commitdiff
2021-05-28
Paul Bauer
Fix missing template declaration
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commitdiff
2021-05-27
Artem Zhmurov
Rename GpuBonded into ListedForcesGpu
tree
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commitdiff
2021-05-27
Mark Abraham
Move the code of what will later implement LocalTopolog...
tree
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commitdiff
2021-05-26
Szilárd Páll
Eliminate redundant GPU force reduction event dependency
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commitdiff
2021-05-26
ejjordan
Remove foreign energy groups from gmx_enerdata_t
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commitdiff
2021-05-26
Joe Jordan
Move t_forcetable and table enums to forcetable header
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commitdiff
2021-05-25
Pascal Merz
Split expanded ensemble function
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commitdiff
2021-05-25
Joe Jordan
Only Pass needed data to nonbonded param setup in forcerec
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commitdiff
2021-05-24
Paul Bauer
Apply clang-tidy-11 fixes to CUDA files
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commitdiff
2021-05-24
Joe Jordan
Remove forcerec from dispatchFreeEnergyKernel signature
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commitdiff
2021-05-24
Berk Hess
Fix incorrectly sized ga2la hash table
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commitdiff
2021-05-24
Mark Abraham
Remove GMX_CONSTRVIR
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commitdiff
2021-05-20
ejjordan
Remove inputrec from do_ewald
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commitdiff
2021-05-19
Artem Zhmurov
Fix clang-format
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commitdiff
2021-05-19
Andrey Alekseenko
Support GPU update without constraints
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commitdiff
2021-05-19
ejjordan
Make TrotterSequence enum class
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commitdiff
2021-05-19
Joe Jordan
Clean up some headers in mdlib
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commitdiff
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