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Avoid expensive atom-type lookups in grompp
[alexxy/gromacs.git]
/
src
/
2021-08-07
Mark Abraham
Avoid expensive atom-type lookups in grompp
tree
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commitdiff
2021-08-05
Mark Abraham
Lift atom type lookup out of inner loops
tree
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commitdiff
2021-08-03
Mark Abraham
Add GPU 3D FFT tests
tree
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commitdiff
2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
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commitdiff
2021-08-03
Andrey Alekseenko
Remove StatePropagatorDataGpu::getVelocitiesReadyOnDevi...
tree
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commitdiff
2021-08-02
Mark Abraham
Fix style violations
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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
2021-07-30
Szilárd Páll
Only define GMX_SYCL_DPCPP macro in SYLC builds
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commitdiff
2021-07-30
Mark Abraham
Simplify short-circuit logic in grompp
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commitdiff
2021-07-28
Mark Abraham
Optimize grompp VDW parameter-generation allocations
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commitdiff
2021-07-26
Andrey Alekseenko
Remove duplicate waiting for coordinates
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commitdiff
2021-07-09
Andrey Alekseenko
Fix Doxygen issues introduced in 997d9e02 (MR !1783)
tree
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commitdiff
2021-07-07
Pascal Merz
Fix modular simulator MTTK
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commitdiff
2021-07-02
Andrey Alekseenko
Avoid passing a temporary object to emplace_back
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commitdiff
2021-06-30
Pascal Merz
Use MDP database for simulator equivalence tests
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commitdiff
2021-06-30
Mark Abraham
Test with newer compilers in CI
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commitdiff
2021-06-30
Berk Hess
Port basic pull test to gtest framework
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commitdiff
2021-06-30
Andrey Alekseenko
Fix GCC warning
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commitdiff
2021-06-29
Mark Abraham
Move GPU 3D FFT code to fft module
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commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
tree
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commitdiff
2021-06-29
Andrey Alekseenko
Revert "Enable back floating-point exceptions for SYCL...
tree
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commitdiff
2021-06-29
Dmitry Morozov
Fix leak in copy_t_atoms
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commitdiff
2021-06-26
Mark Abraham
Decouple PME GPU 3DFFT from PME GPU module
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commitdiff
2021-06-25
Paul Bauer
Fix wallcycle counting
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commitdiff
2021-06-24
Andrey Alekseenko
SYCL NBNXM: Use hand-crafted energy reduction
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commitdiff
2021-06-23
Andrey Alekseenko
Enable back floating-point exceptions for SYCL build
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commitdiff
2021-06-21
Eliane Briand
Reworked convert-tpr runtime extension
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commitdiff
2021-06-21
Mark Abraham
Continue fixing warnings with clang as host compiler
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commitdiff
2021-06-18
Berk Hess
Speed up grompp LJ parameter generation
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commitdiff
2021-06-18
Andrey Alekseenko
Update device detection code for hipSYCL
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commitdiff
2021-06-18
Pascal Merz
Introduce ReferenceTemperatureManager
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commitdiff
2021-06-17
Mark Abraham
Fix warnings when clang is the CUDA host compiler
tree
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commitdiff
2021-06-17
Andrey Alekseenko
Fix clang-format in src/gromacs/fft/fft_mkl.cpp
tree
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commitdiff
2021-06-17
Andrey Alekseenko
SYCL: Reduce the number of atomic ops in NBNXM fShift...
tree
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commitdiff
2021-06-17
Andrey Alekseenko
Improve hipSYCL GpuEventSynchronizer implementation
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commitdiff
2021-06-17
Mark Abraham
Rework -Weverything
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commitdiff
2021-06-16
Mark Abraham
Use doxygen properly
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commitdiff
2021-06-16
Paul Bauer
Remove workaround for old clang
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commitdiff
2021-06-16
M. Eric Irrgang
Improve robustness of StopSignalClient test.
tree
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commitdiff
2021-06-16
Pascal Merz
Prepare free energy element for external FEP state...
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commitdiff
2021-06-16
Joe Jordan
Use unique_ptr<ListedForcesGpu> in forcerec
tree
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commitdiff
2021-06-16
Mark Abraham
Fix reporting of quadrupole moment
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commitdiff
2021-06-15
Mark Abraham
Update interface of gmx_stats_t
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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
tree
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commitdiff
2021-06-10
Paul Bauer
Update parts of the CPU CMAP kernel
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commitdiff
2021-06-10
Pascal Merz
Refactor temperature annealing
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commitdiff
2021-06-10
Pascal Merz
Allow elements to schedule pre-step and post-step functions
tree
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commitdiff
2021-06-09
Andrey Alekseenko
Remove some unused-but-set variables
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commitdiff
2021-06-09
Andrey Alekseenko
Bump hipSYCL version in the CI container
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commitdiff
2021-06-09
Artem Zhmurov
Use [..] instead of at(..) in LINCS GPU data management...
tree
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commitdiff
2021-06-09
Artem Zhmurov
Compute reference indices in GPU LINCS upon data prepar...
tree
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commitdiff
2021-06-09
Joe Jordan
Expose and test getVdwKernelType
tree
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commitdiff
2021-06-09
Paul Bauer
Add .clang-tidy file for nbnxn tests
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commitdiff
2021-06-09
Pascal Merz
Prepare simulated annealing refactoring
tree
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commitdiff
2021-06-08
Joe Jordan
CoulombKernelType enum, lookup function, and tests
tree
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commitdiff
2021-06-08
Pascal Merz
Unify FEP period setting
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commitdiff
2021-06-08
Szilárd Páll
Work around hipSYCL buffer reinterpret error
tree
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commitdiff
2021-06-08
Andrey Alekseenko
Fix clang-tidy complaints
tree
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commitdiff
2021-06-08
Mark Abraham
Unite the post-DD-partition update of the local topology
tree
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commitdiff
2021-06-07
Mark Abraham
Add hasPerturbedChargeIn14Interaction to atomInfo bits
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commitdiff
2021-06-07
Pascal Merz
Introduce Trotter decomposition / MTTK for modular...
tree
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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...
tree
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commitdiff
2021-06-07
Mark Abraham
Add unit tests for topology sorting
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commitdiff
2021-06-07
Artem Zhmurov
Remove duplicating pointers to device buffers in GPU...
tree
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commitdiff
2021-06-07
Alan Gray
Push GPU PME-PP force from PME task instead of pull...
tree
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commitdiff
2021-06-07
Andrey Alekseenko
Add SYCL-related information to the mdrun version header
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commitdiff
2021-06-07
Dmitry Morozov
Added EnergyOutputRequestChecker notification for MDModules
tree
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commitdiff
2021-06-04
Pascal Merz
AWH data structures modular checkpointing
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commitdiff
2021-06-04
Pascal Merz
Pull and AWH exact continuation tests
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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
tree
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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 useless charge-group work during repartitioning
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commitdiff
2021-06-03
Mark Abraham
Remove preprocessor usage for atomInfo
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commitdiff
2021-06-03
Dmitry Morozov
Added QM input file name as command-line parameter...
tree
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commitdiff
2021-06-03
Szilárd Páll
Fix getLocalAtomCount()
tree
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commitdiff
2021-06-03
Berk Hess
Minor pull code cleanup
tree
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commitdiff
2021-06-03
Szilárd Páll
Add domainWorkload flags for CPU local force contributions
tree
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commitdiff
2021-06-03
Pascal Merz
Free energy history modular checkpointing
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commitdiff
2021-06-03
Szilárd Páll
Add a getter function for the local atom count
tree
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commitdiff
2021-06-03
Pascal Merz
Remove unneeded template keyword which trips up MSVC
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commitdiff
2021-06-02
Andrey Alekseenko
SYCL: Update env. vars to select GPUs
tree
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commitdiff
2021-06-02
Dmitry Morozov
Add notifications for MDModules that will be used in...
tree
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commitdiff
2021-06-01
Paul Bauer
Fix gmx nmr -viol option
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commitdiff
2021-06-01
Andrey Alekseenko
Mark a variable as unused in non-MPI build
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commitdiff
2021-06-01
Eliane Briand
Fix gmx nmr -viol option
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commitdiff
2021-05-31
Mark Abraham
Finish breaking up domdec_topology.cpp
tree
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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
Move total bonded count to LocalTopologyChecker
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commitdiff
2021-05-31
Mark Abraham
Split localtopology from domdec_topology
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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
2021-05-31
Pascal Merz
Introduce Andersen temperature coupling for modular...
tree
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commitdiff
2021-05-30
Andrey Alekseenko
Disable false-positive warnings for ICPX 2021.2.0
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commitdiff
2021-05-28
Paul Bauer
Fix missing template declaration
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commitdiff
2021-05-28
Mark Abraham
Compute global bonded interaction count from system...
tree
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commitdiff
2021-05-28
Eliane Briand
Reworked convert-tpr runtime extension
tree
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commitdiff
2021-05-27
Berk Hess
Add AWH references
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commitdiff
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