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Use gmx::Range in Nbnxm gridding functions
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
sim_util.cpp
2019-10-23
Berk Hess
Use gmx::Range in Nbnxm gridding functions
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2019-10-22
Artem Zhmurov
Rename havePositionRestraints(...) to haveRestraints...
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2019-10-21
Alan Gray
GPU Coordinate PME/PP Communications
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2019-10-18
Alan Gray
GPU Receive for PME/PP GPU Force Communications
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2019-10-18
Artem Zhmurov
Remove excessive H2D and D2H coordinates copies when...
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2019-10-17
Szilárd Páll
Eliminate spurious GPU->CPU copy
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2019-10-16
Szilárd Páll
Make the wait on nonbonded GPU results conditional
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2019-10-15
Szilárd Páll
Trigger synchronizer when local forces are ready
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2019-10-15
Alan Gray
PME/PP GPU Pimpl Class and GPU->CPU Communication for...
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2019-10-15
Szilárd Páll
Link GPU coordinate producer and consumer tasks
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2019-10-13
Szilárd Páll
Enable StatePropagatorGpuData for force transfers
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2019-10-13
Szilárd Páll
Move buffer ops / PME F reduction flags into StepWorkload
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2019-10-12
Artem Zhmurov
Centralize management of forces ready on GPU event
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2019-10-12
Berk Hess
Add class FixedCapacityVector
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2019-10-11
Artem Zhmurov
Wrong locality was used when ignoring the PME force...
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2019-10-10
Szilárd Páll
Migrate code to using SimulationWorkload flags
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2019-10-10
Szilárd Páll
Remove incorrect GPU task dependency
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2019-10-10
Szilárd Páll
Pass list of EventSynchronizers to GPU reduction
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2019-10-10
Paul Bauer
Basic population of simulation workload
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2019-10-08
Berk Hess
Make nbnxm a proper module
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2019-10-08
Prashanth Kanduri
Fused two if branches with the same conditional
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2019-10-01
Artem Zhmurov
StatePropagatorDataGpu object to manage GPU forces...
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2019-10-01
Berk Hess
Completely remove charge groups
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2019-09-30
Carsten Kutzner
Move ForceProviders class into the gmx namespace
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2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
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2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-19
Mark Abraham
Use GPU halo exchange only when compatible DD is available
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2019-09-19
Berk Hess
Add haveFreeEnergyWork to DomainLifetimeWorkload flags
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2019-09-18
Szilárd Páll
Set up workload data structures
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2019-09-18
Alan Gray
GPU Force Halo Exchange
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2019-09-16
Szilárd Páll
Refactor GPU buf ops-related launches in do_force()
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2019-09-16
Alan Gray
GPU halo exchange
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2019-09-12
Szilárd Páll
Reorganize on-GPU PME force reduction flag handling
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2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
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2019-09-11
Artem Zhmurov
Decouple GPU force buffer management from buffer ops...
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2019-09-11
Artem Zhmurov
Decouple coordinates buffer management from buffer...
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2019-09-11
Artem Zhmurov
Reorganize PME code:
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2019-09-10
Szilárd Páll
Eliminate raw force flags in do_force_lowlevel()
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2019-09-09
Szilárd Páll
Pass gmx::ForceFlags to CPU nbnxm dispatch code
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2019-09-09
Szilárd Páll
Pass the new gmx::ForceFlags to the nbnxm module
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2019-09-04
Szilárd Páll
Centralize more MD/force shedule flags
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2019-08-28
Szilárd Páll
Move nonbonded GPU wait timing into the GPU module
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2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-20
Mark Abraham
Apply clang-tidy-8 readability-uppercase-literal-suffix
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2019-08-20
Berk Hess
Use shiftForces in ForceOuputs
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2019-08-20
Berk Hess
Fix missing bonded forces with CUDA GPUs and DD
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2019-08-16
Szilárd Páll
Fix sim_util.cpp copyright header
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2019-08-15
Alan Gray
PME reduction for CUDA F buffer operations
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2019-08-06
Berk Hess
Add ForceWithShiftForces class
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2019-08-05
Berk Hess
Make box const in do_force()
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2019-08-05
Berk Hess
Change ForceOutputs to a class
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2019-08-01
Berk Hess
Remove a pointer in t_forcerec
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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-31
Szilárd Páll
Store wcycle pointer in nonbonded_verlet_t
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2019-07-31
Szilárd Páll
Fixes for F buffer ops change
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2019-07-31
Szilárd Páll
Move cycle counting into the GPU bonded module
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2019-07-31
Szilárd Páll
Move end of step GPU task launches to a function
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2019-07-28
Berk Hess
Removed generalized reaction-field
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2019-07-19
Alan Gray
F buffer operations in CUDA
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2019-07-11
Szilárd Páll
Use HostVector for Grid/GridSet data need on-GPU
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2019-07-01
Szilárd Páll
Refactor tracking of GPU short-range work/skipping
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2019-07-01
Alan Gray
Bug fix and simplification for CUDA X Buffer Ops
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2019-06-30
Szilárd Páll
Create dedicated subcounter for nonbonded FEP
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2019-06-28
Szilárd Páll
Separate CPU NB kernel and buffer clearing subcounters
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2019-06-28
Magnus Lundborg
Fused GPU bonded kernels
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2019-06-19
Berk Hess
Refactor PME atom handling
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2019-06-18
Berk Hess
Make forcerec const in dispatchNonbondedKernel()
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-05-10
Alan Gray
Position buffer ops in CUDA
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2019-05-04
Berk Hess
Remove PME exclusion correction
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2019-05-03
Berk Hess
Convert manage_threading_t and gmx_enerdata_t to C++
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2019-04-18
Berk Hess
Remove charge groups from domdec and localtop
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2019-04-18
Mark Abraham
Move pull work struct out of inputrec
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2019-04-16
Szilárd Páll
Move functions operating on enerdata out of force.cpp
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2019-04-16
Szilárd Páll
Group scheme related cleanup
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2019-04-10
Mark Abraham
Make ImdSession into a Pimpl-ed class with factory...
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2019-04-10
Mark Abraham
Reform IMD module
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2019-04-03
Mark Abraham
Initial deactivation of group scheme.
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2019-04-02
Paul Bauer
Refactor gmx_group_t to SimulationAtomGroups
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2019-03-28
Berk Hess
Extract nbnxm PairlistSets
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2019-03-27
Prashanth Kanduri
Moving put_atoms_in_box_omp() to pbc.h
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2019-03-27
Prashanth Kanduri
Getting rid of use_GPU(nbv) function
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2019-03-26
Szilárd Páll
do_force_cutsVERLET cleanup
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2019-03-19
Mark Abraham
Update ElectricField module
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2019-03-19
Prashanth Kanduri
Move initialize_lambdas(...) to state
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2019-03-18
Prashanth Kanduri
Moving do_constraints_first(...) to constr.h
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2019-03-15
Berk Hess
Change nbnxn_search to class PairSearch
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2019-03-13
Szilárd Páll
Reorganize search-time code in do_force_cutsVERLET
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2019-03-13
Szilárd Páll
Add haveGpuBondedWork flag to PpForceWorkload
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2019-03-13
Szilárd Páll
Start modularizing force workload setup
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2019-03-07
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-06
Mark Abraham
Revert "Eliminate mdlib/mdrun.h"
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2019-03-06
Mark Abraham
Eliminate mdlib/mdrun.h
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2019-03-04
Paul Bauer
Merge "Merge branch release-2019"
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2019-03-02
Szilárd Páll
Encapsulate force output setup in do_force_*
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2019-03-02
Mark Abraham
Merge branch release-2019
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2019-03-01
Szilárd Páll
Clarify force buffer setup code in do_force
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2019-02-28
Berk Hess
Use unique_ptr in nonbonded_verlet_t
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2019-02-27
Berk Hess
Collect dispersion correction code
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