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Add a fourth coordinate to virial tests
[alexxy/gromacs.git]
/
src
/
2021-04-12
Joe Jordan
Add a fourth coordinate to virial tests
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commitdiff
2021-04-12
Pascal Merz
Allow thermostat to scale velocities before and after...
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commitdiff
2021-04-12
Artem Zhmurov
Add a note on early return in device buffer operations
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commitdiff
2021-04-12
Artem Zhmurov
Clean some headers in NBNXM GPU
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commitdiff
2021-04-11
Pascal Merz
Propagate from current rather than previous position
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commitdiff
2021-04-11
Andrey Alekseenko
Add GpuEventSynchronizer::isMarked to SYCL verion
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commitdiff
2021-04-11
Andrey Alekseenko
Move ScalingMatrix to common GPU update code.
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commitdiff
2021-04-11
Artem Zhmurov
Add early returns in clearDeviceBuffer(...) in OpenCL...
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commitdiff
2021-04-11
Joe Jordan
Pass ref_t to initialize_lambdas
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commitdiff
2021-04-10
Dmitry Morozov
Fix several errors when compiling with MSVC
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commitdiff
2021-04-10
ejjordan
Minor forcerec cleanup
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commitdiff
2021-04-10
Kevin Boyd
Clean up leaks
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commitdiff
2021-04-03
Artem Zhmurov
Rename NBAtomData into NBAtomDataGpu
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commitdiff
2021-04-02
Paul Bauer
Replace gmx_mtop_ilistloop_all
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commitdiff
2021-04-02
ejjordan
Move domdec/partition into gmx namespace; minor cleanup
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commitdiff
2021-04-02
Andrey Alekseenko
Ensure coordinates are copied for dipole moment calculation
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commitdiff
2021-04-02
Paul Bauer
Make FileOptionTypes enum class
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commitdiff
2021-04-02
Pascal Merz
Clarify connection of temperature / pressure coupling...
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commitdiff
2021-04-01
Sebastian Kehl
Add unit test for 1-4 interactions.
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commitdiff
2021-04-01
Paul Bauer
Remove dead code in sasa module
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commitdiff
2021-03-31
Mark Abraham
Make EnumerationArray::size() not static
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commitdiff
2021-03-31
Joe Jordan
ArrayRefs and const refs in global_stat
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commitdiff
2021-03-31
Berk Hess
Use EnumerationArray for pull isAngleType
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commitdiff
2021-03-31
Alan Gray
Remove PME coordinate send code duplication
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commitdiff
2021-03-31
Paul Bauer
Move cluster methods to its own file
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commitdiff
2021-03-31
ejjordan
Fix doxygen for updateMDLeapfrogGeneral
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commitdiff
2021-03-31
Joe Jordan
Use more ArrayRefs in signatures of update impl class
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commitdiff
2021-03-31
Berk Hess
Use using for ArrayRef and RVec in pull code
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commitdiff
2021-03-31
Artem Zhmurov
Unify gpu_free(...) function in OpenCL, CUDA and SYCL...
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commitdiff
2021-03-31
Artem Zhmurov
Fix conditional on when DtoH forces copy occur
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commitdiff
2021-03-30
Berk Hess
Move dynamic pull groups and pull nthreads
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commitdiff
2021-03-30
Artem Zhmurov
Use default constructor for the device buffers that...
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commitdiff
2021-03-30
Paul Bauer
Fix some include guards in gmx ana
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commitdiff
2021-03-30
Andrey Alekseenko
Allow the use of only one backend at a time with SYCL...
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commitdiff
2021-03-30
kanduri
Turn t_forcerec.shift_vec into an std::vector of gmx...
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commitdiff
2021-03-30
Berk Hess
Add coordIndex to t_pull_coord
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commitdiff
2021-03-30
Mark Abraham
Move responsibility for checking bondeds in reverse...
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commitdiff
2021-03-29
Joe Jordan
Add tests for calcvir
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commitdiff
2021-03-29
Alan Gray
Avoid unnecessary CPU force buffer clearing
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commitdiff
2021-03-29
Joe Jordan
Move nsgrid header/source from mdlib to domdec
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commitdiff
2021-03-27
Mark Abraham
Update developer guide on error handling
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commitdiff
2021-03-27
Andrey Alekseenko
Avoid enqueueing the same event multiple times in nbnxn...
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commitdiff
2021-03-26
Joe Jordan
Use ArrayRefs instead of mdatoms in gmx_nb_free_energy_...
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commitdiff
2021-03-26
Szilárd Páll
Allow setting nbnxm cluster size for SYCL
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commitdiff
2021-03-25
Berk Hess
Localize variables in do_lbfgs()
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commitdiff
2021-03-25
Joe Jordan
Use more vectors for EnergyOutput private members
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commitdiff
2021-03-25
Artem Zhmurov
Unify gpu_upload_shiftvec(...) function in NBNXM
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commitdiff
2021-03-25
Joe Jordan
Constructor for t_tabledata
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commitdiff
2021-03-25
ejjordan
ArrayRef and const ref in gmx_nb_free_energy_kernel
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commitdiff
2021-03-25
Joe Jordan
Use ArrayRef in special forces
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commitdiff
2021-03-25
ejjordan
Fix some doxygen errors
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commitdiff
2021-03-25
Mark Abraham
Fixed unused variable warning
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commitdiff
2021-03-25
Joe Jordan
Use ArrayRef in signatures of constraints and some...
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commitdiff
2021-03-24
Paul Bauer
Inline wallcycle counting functions
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commitdiff
2021-03-24
Andrey Alekseenko
Unify nbnxn_gpu_init_x_to_nbat_x
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commitdiff
2021-03-24
Andrey Alekseenko
Add missing GMX_ASSERT(haveCopiedXFromGpu)
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commitdiff
2021-03-24
ejjordan
Remove nb_kernel_data_t
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commitdiff
2021-03-24
ejjordan
Remove unneeded members from nb_kernel_data_t
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commitdiff
2021-03-24
Paul Bauer
Use TextWriter in msd tests
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commitdiff
2021-03-23
Berk Hess
Add comparison operator to BasicVector
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commitdiff
2021-03-23
Szilárd Páll
Fix deviceIdsAssigned() to return a unique list of IDs
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commitdiff
2021-03-23
ejjordan
Forward declare ArrayRef more and inlcude basedefinitio...
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commitdiff
2021-03-23
Joe Jordan
Modernize t_nrnb
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commitdiff
2021-03-23
Joe Jordan
Use ArrayRef in calc_mu
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commitdiff
2021-03-23
ejjordan
More const ref in shellfc
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commitdiff
2021-03-23
Gaurav Garg
Detect CUDA-aware support in underlying MPI implementation
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commitdiff
2021-03-22
ejjordan
Use ArrayRef in do_ewald
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commitdiff
2021-03-22
Mark Abraham
Use StringToEnumValueConverter and enumValueToString...
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commitdiff
2021-03-22
Andrey Alekseenko
Fix compiler and linter warnings
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commitdiff
2021-03-22
Andrey Alekseenko
Remove incorrect assertion for GPU timing in SYCL
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commitdiff
2021-03-22
Kevin Boyd
Clean up leaks in t_inputrec
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commitdiff
2021-03-22
Szilárd Páll
Remove a misplaced update cycle closing
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commitdiff
2021-03-21
Szilárd Páll
Rename sendFToPpCudaDirect
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commitdiff
2021-03-21
Artem Zhmurov
Move the atomToInteractionLocality(...) into locality.h
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commitdiff
2021-03-19
Andrey Alekseenko
Store buffer without offset in GpuForceReduction::Impl...
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commitdiff
2021-03-19
Artem Zhmurov
Unify init_gpu function in NBNXM
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commitdiff
2021-03-19
Andrey Alekseenko
Use DeviceBuffer<RVec> in GPU force reduction and PME...
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commitdiff
2021-03-19
Andrey Alekseenko
Enable compiling LeapFrog with hipSYCL
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commitdiff
2021-03-19
Paul Bauer
Bulk change to const ref for mtop
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commitdiff
2021-03-19
Paul Bauer
Make wallcycle comments proper doxygen
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commitdiff
2021-03-19
Berk Hess
Remove const cast in update code
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commitdiff
2021-03-19
Joe Jordan
Use more arrayref in listed forces sigatures
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commitdiff
2021-03-19
Paul Bauer
Remove mdatoms from forceprovider call signature
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commitdiff
2021-03-19
Joe Jordan
Use ArrayRef in ewald_LRcorrection
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commitdiff
2021-03-19
Joe Jordan
Make non bonded energy terms enum class
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commitdiff
2021-03-19
Andrey Alekseenko
Fix a warning from CUDA 10.1
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commitdiff
2021-03-19
ejjordan
Use ArrayRef in gmx_pme_send_parameters
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commitdiff
2021-03-19
ejjordan
Use const refs in atoms2md signature
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commitdiff
2021-03-18
Paul Bauer
Add wallcycle counting tests
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commitdiff
2021-03-17
Andrey Alekseenko
Use DeviceBuffer in GPU update and NBNXM code
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commitdiff
2021-03-17
ejjordan
Use ArrayRef<const real> in gmx_pme_do
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commitdiff
2021-03-17
Paul Bauer
Fix errors overlooked in gmx msd changes
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commitdiff
2021-03-16
Joe Jordan
Use RVec and std::array in gmx_domdec_comm_t
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commitdiff
2021-03-16
Kevin Boyd
Migrate gmx msd to the trajectoryanalysis framework
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commitdiff
2021-03-16
Artem Zhmurov
Unify gpu_init_atomdata(...) function
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commitdiff
2021-03-16
Artem Zhmurov
Unify gpu_launch_cpyback(...) function in NBNXM
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commitdiff
2021-03-16
Joe Jordan
Remove conditional assignemnt of cell sizes from domdec...
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commitdiff
2021-03-16
Artem Zhmurov
Unify gpu_init_atomdata(...) function
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commitdiff
2021-03-15
Artem Zhmurov
Move pmalloc(..)/pfree(...) to separate source files...
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commitdiff
2021-03-15
Paul Bauer
Move M_PI definition to math/units.h
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