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SYCL: Avoid using no_init read accessor in rocFFT
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/ sim_util.cpp
2021-11-05
Szilárd Páll
Split simulationWork.useGpuBufferOps into separate...
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commitdiff
2021-11-04
Szilárd Páll
Make stepWorkload.useGpuXBufferOps flag consistent
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commitdiff
2021-11-03
Andrey Alekseenko
Fix random typos
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commitdiff
2021-10-29
Alan Gray
Simplify GPU force reduction conditionals
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commitdiff
2021-10-21
Andrey Alekseenko
Balance event consumption for GPU update code path
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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commitdiff
2021-10-14
Alan Gray
Pipeline GPU PME Spline/Spread with PP Comms
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commitdiff
2021-10-06
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
Magnus Lundborg
SIMD support for nonbonded free-energy kernels
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commitdiff
2021-09-27
Szilárd Páll
Fix stepWork.useGpuXHalo on search steps
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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
ejjordan
Make CpuPpLongRangeNonbondeds class
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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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
2021-08-19
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'...
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commitdiff
2021-08-18
Szilárd Páll
Add PP decomposition simluationWorkload flags
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commitdiff
2021-08-17
Andrey Alekseenko
Random cosmetic fixes
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commitdiff
2021-08-13
Andrey Alekseenko
Remove duplicate waiting for coordinates
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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
2021-06-04
Szilárd Páll
Move useMts flag from forcerec to simulationWorkload
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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
2021-05-27
Artem Zhmurov
Rename GpuBonded into ListedForcesGpu
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commitdiff
2021-05-26
Szilárd Páll
Eliminate redundant GPU force reduction event dependency
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commitdiff
2021-05-24
Joe Jordan
Remove forcerec from dispatchFreeEnergyKernel signature
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commitdiff
2021-05-14
Artem Zhmurov
Remove extra device force getter from NBNXM
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2021-05-11
Szilárd Páll
Remove GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE legacy flag...
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commitdiff
2021-05-10
Szilárd Páll
Move PME-GPU do_force() local bool into stepWorkload
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commitdiff
2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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commitdiff
2021-05-06
Paul Bauer
Remove UB in ArrayRef from array
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commitdiff
2021-05-05
Joe Jordan
Pass ArrayRefs to dispatchNonbondedKernel
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commitdiff
2021-05-04
ejjordan
Remove mdatoms from do_walls
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commitdiff
2021-04-20
Paul Bauer
Fix clang-format
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commitdiff
2021-04-20
Joe Jordan
Use enum class for gmx_omp_nthreads
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commitdiff
2021-04-15
Andrey Alekseenko
Ensure coordinates are copied for dipole moment calculation
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commitdiff
2021-04-14
Paul Bauer
Modernize wallcycle counting
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commitdiff
2021-04-13
Gaurav Garg
Remove thread-MPI limitation for GPU PP Halo exchange
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commitdiff
2021-04-12
Joe Jordan
Replace defines with constexpr in ishift
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commitdiff
2021-04-02
Andrey Alekseenko
Ensure coordinates are copied for dipole moment calculation
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commitdiff
2021-03-31
Alan Gray
Remove PME coordinate send code duplication
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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
2021-03-29
Alan Gray
Avoid unnecessary CPU force buffer clearing
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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
2021-03-25
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
Joe Jordan
Use ArrayRef in signatures of constraints and some...
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commitdiff
2021-03-24
Andrey Alekseenko
Add missing GMX_ASSERT(haveCopiedXFromGpu)
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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
2021-03-23
Joe Jordan
Use ArrayRef in calc_mu
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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
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
2021-03-12
Alan Gray
Move responsibility for GPU force clearing to state...
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commitdiff
2021-03-10
Joe Jordan
Remove param fillLocal, which was always false, from...
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commitdiff
2021-03-10
Andrey Alekseenko
Revert "Wrap more device pointers in DeviceBuffer"...
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commitdiff
2021-03-10
Andrey Alekseenko
Wrap more device pointers in DeviceBuffer
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commitdiff
2021-03-09
Joe Jordan
Use constexpr for physical constants and move them...
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commitdiff
2021-03-08
Andrey Alekseenko
Fix "wait before marking" synchronization bug
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commitdiff
2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2021-02-22
Joe Jordan
Hold unique_ptr for interaction_const in forcerec
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commitdiff
2021-02-22
Paul Bauer
Refactor md_enums
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commitdiff
2021-02-18
Szilárd Páll
Clean up box vector constants in do_force
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commitdiff
2021-02-16
Joe Jordan
Use const ref to inputrec in do_force
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commitdiff
2021-02-15
Pascal Merz
Make the restraint history const during force calculation
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
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commitdiff
2021-01-29
Mark Abraham
Merge branch release-2021
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commitdiff
2021-01-28
Alan Gray
Move initiation of local CPU force H2D transfer to...
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commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2020-12-18
Mark Abraham
Merge branch release-2021
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commitdiff
2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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commitdiff
2020-11-10
Szilárd Páll
GPU codepath cycle counting fixes
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commitdiff
2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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commitdiff
2020-11-04
Alan Gray
Allow GPU update without GPU DD
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-10-16
Alan Gray
Fix for force copy dependency of GPU force reduction
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commitdiff
2020-10-13
Joe Jordan
Fix segfault in pull reading
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commitdiff
2020-10-09
Berk Hess
Add MTS support for pull and AWH
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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commitdiff
2020-10-02
Alan Gray
Use workload data structures for GPU halo exchange...
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commitdiff
2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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commitdiff
2020-09-29
Alan Gray
Redevelopment of GPU Force Reduction/Buffer Ops
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commitdiff
2020-09-28
Alan Gray
Remove single-dimension limitation from GPU halo exchange
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commitdiff
2020-09-18
Berk Hess
Remove cutoff_scheme from t_forcerec and interaction_co...
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commitdiff
2020-09-17
Berk Hess
Move bNonbonded flag from t_forcerec to SimulationWorkload
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