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Use const ref to inputrec in do_force
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
sim_util.cpp
2021-02-16
Joe Jordan
Use const ref to inputrec in do_force
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2021-02-15
Pascal Merz
Make the restraint history const during force calculation
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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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2021-01-29
Mark Abraham
Merge branch release-2021
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2021-01-28
Alan Gray
Move initiation of local CPU force H2D transfer to...
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2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2020-12-18
Mark Abraham
Merge branch release-2021
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2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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2020-11-10
Szilárd Páll
GPU codepath cycle counting fixes
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2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-11-04
Alan Gray
Allow GPU update without GPU DD
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-16
Alan Gray
Fix for force copy dependency of GPU force reduction
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2020-10-13
Joe Jordan
Fix segfault in pull reading
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2020-10-09
Berk Hess
Add MTS support for pull and AWH
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-02
Alan Gray
Use workload data structures for GPU halo exchange...
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2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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2020-09-29
Alan Gray
Redevelopment of GPU Force Reduction/Buffer Ops
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2020-09-28
Alan Gray
Remove single-dimension limitation from GPU halo exchange
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2020-09-18
Berk Hess
Remove cutoff_scheme from t_forcerec and interaction_co...
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2020-09-17
Berk Hess
Move bNonbonded flag from t_forcerec to SimulationWorkload
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2020-09-08
Paul Bauer
Move densityfitting to its own directory
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2020-09-02
Berk Hess
Move listed and wall forces out of do_force_lowlevel()
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2020-09-02
Berk Hess
Enable splitting of listed interaction calculation
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-08-27
Berk Hess
Add ForceBuffers class
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2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
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2020-08-04
Erik Lindahl
Simplified uniform GPU selection in CMake
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2020-07-31
Berk Hess
Move foreign potential energy accumulation
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2020-07-20
Magnus Lundborg
Two sets of coefficients for Coulomb FEP PME on GPU
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2020-07-06
Berk Hess
Move foreign potential energy accumulation
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2020-06-26
Berk Hess
Move dispersion correction call to do_force()
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2020-06-24
Berk Hess
Add class ListedForces
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2020-05-23
Artem Zhmurov
Remove dependence on t_mdatoms from pull code
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2020-05-20
Berk Hess
Remove t_mdatoms from Nbnxm setAtomProperties()
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2020-05-14
Berk Hess
Extract postProcessForceWithShiftForces()
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2020-05-12
Berk Hess
Extract helper force buffers to a separate class
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2020-05-12
Berk Hess
Refactor virtual site interface
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-04-27
Artem Zhmurov
Move PBC setup out of the launchKernel(...) in GPU...
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2020-04-27
Mark Abraham
Improved some logic in do_force
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2020-04-06
Berk Hess
Move force buffer resizing to mdsetup
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2020-03-18
Berk Hess
Remove use of graph in do_force()
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2020-03-18
Berk Hess
Use WholeMoleculeTransform for orires and epsilon-surface
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2020-03-18
Berk Hess
Add WholeMoleculeTransform class
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2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt2
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2020-03-11
Szilárd Páll
Reorganize dipole calculation in do_force
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2020-03-05
Mark Abraham
Simplify PME step workload management
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2020-03-05
Berk Hess
Add InteractionDefinitions
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2020-03-04
Alan Gray
Fix seg fault caused by unintended GPU PME coordinate...
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2020-03-04
Paul Bauer
Merge "Merge branch release-2020 into master"
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2020-03-04
Paul Bauer
Merge branch release-2020 into master
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2020-03-03
Alan Gray
Allow PME coordinate send before H2D coordinate transfer
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2020-03-03
Magnus Lundborg
Store dHdL for all neighbor lambdas
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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2020-02-23
ejjordan
Use more forward declarations to removed header depende...
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2020-02-23
Mark Abraham
Removed unused PME gather functionality
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2020-02-17
Szilárd Páll
Add simulation workload flag for dipole computation
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2020-02-15
Alan Gray
Multiple pulses for GPU Halo Exchange
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2020-02-01
Artem Zhmurov
Merge "Merge branch origin/release-2020 into master"
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2020-01-31
Szilárd Páll
Eliminate the legacyFlags manipulation in do_force()
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2020-01-31
Szilárd Páll
Remove BufferOpsUseGpu enum
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2020-01-29
Artem Zhmurov
Remove the rest of the device coordinates management...
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-16
Mark Abraham
Make nbnxm headers more self-contained
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2020-01-09
Artem Zhmurov
Make PBC type enumeration into PbcType enum class
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2020-01-09
Mark Abraham
Clean up ewald module internals
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2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
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2019-12-31
Artem Zhmurov
Fix gpuupdate matrix
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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-12-18
Alan Gray
Fix conditional on assertion for combining GPU Update...
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2019-12-18
Szilárd Páll
Allow x D2H to overlap with GPU force compute
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2019-12-16
Berk Hess
Use ListOfLists in gmx_mtop_t and gmx_localtop_t
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2019-12-12
Szilárd Páll
Allow overlapping CPU force H2D with compute
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2019-12-12
Paul Bauer
Merge branch 'origin/release-2020' into master
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2019-12-12
Artem Zhmurov
Allow using GPU update with DD and update groups
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2019-11-30
Paul Bauer
Merge origin/release-2020 into master
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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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2019-11-28
Artem Zhmurov
Fix pressure coupling with GPU update
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2019-11-27
Alan Gray
Event-based Dependency for GPU Force Halo Exchange
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2019-11-26
Alan Gray
Bug fix for nonlocal D2H coordinate transfer synchroniz...
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2019-11-21
Mark Abraham
Merge branch release-2020
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2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-15
ejjordan
Fuse two adjacent neighbor search branches in do_force
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2019-11-14
ejjordan
Remove useGpuNonbonded from launchGpuEndOfStepTasks...
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2019-11-07
Paul Bauer
Apply clang-format to source tree
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2019-11-01
Alan Gray
Remove energy step dependence on GPU force buffer ops
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2019-11-01
Berk Hess
Add haveEwaldSurfaceContribution to SimulationWorkload
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2019-10-31
Alan Gray
Bug fix for event passed to GPU comm features
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2019-10-31
Artem Zhmurov
Remove excessive H2D and D2H copies of forces when...
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2019-10-30
Berk Hess
Fix walls with GPU update
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2019-10-29
Berk Hess
Fix Ewald dipole correction with GPU update
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2019-10-29
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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diff to current
2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-10-28
Artem Zhmurov
Fix missing coordinate D2H copy with GPU update and...
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