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Turn t_forcerec.shift_vec into an std::vector of gmx::RVec
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
forcerec.cpp
2021-03-30
kanduri
Turn t_forcerec.shift_vec into an std::vector of gmx...
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2021-03-09
Joe Jordan
Use constexpr for physical constants and move them...
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2021-02-28
Joe Jordan
Use more const ref in domdec API
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2021-02-23
Joe Jordan
Use verbose names in init_forcerec
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2021-02-22
Joe Jordan
Hold unique_ptr to gmx_ewald_tab_t in forcerec
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2021-02-22
Joe Jordan
Hold unique_ptr for interaction_const in forcerec
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2021-02-22
Paul Bauer
Refactor md_enums
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2021-02-19
Joe Jordan
Rename and add doxygen to reaction field params in...
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2021-02-17
ejjordan
Use const ref to mtop in init_forcerec
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2021-02-16
Joe Jordan
Use const ref to inputrec in do_force
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2021-02-15
Sebastian Kehl
Expose mk_nbfp and make_ljpme_c6grid.
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2021-02-12
Sebastian Kehl
Fix leaked memory created in make_ljpme_c6grid.
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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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2021-02-11
Joe Jordan
Use unique_ptr for tables
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2021-01-29
Mark Abraham
Merge branch release-2021
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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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2020-12-10
Berk Hess
A check for perturbed listed pairs beyond rlist
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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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2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-10-27
Berk Hess
Refactor MTS preprocessing and checking
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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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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2020-09-18
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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2020-09-15
Berk Hess
Only extend Ewald table when necessary
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2020-09-07
Artem Zhmurov
Remove in-body comment from init_forcerec(...) function
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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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2020-06-24
Berk Hess
Add class ListedForces
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2020-06-22
Berk Hess
Move soft-core parameters to interaction_const_t
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2020-05-12
Berk Hess
Extract helper force buffers to a separate class
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-04-17
Christian Blau
proposed fix for redmine bug #3403
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2020-04-16
Mark Abraham
Introduce GMX_USE_SIMD_KERNELS cmake option
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2020-04-14
Pascal Merz
Reintroduce LJ Ewald tables
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2020-04-12
Mark Abraham
Finish removing ENCAD shifts and table generation
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2020-04-06
Berk Hess
Move force buffer resizing to mdsetup
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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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2020-03-17
Berk Hess
Disable Ewald dipole correction without DD
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2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt3
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2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt2
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2020-03-07
Berk Hess
Make shake work without graph
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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
Artem Zhmurov
Move the PmePPCommGpu initialization from forcerec...
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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2020-02-27
Pascal Merz
Extract and expose function to determine whether molecu...
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2020-02-23
ejjordan
Use more forward declarations to removed header depende...
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2020-02-05
Artem Zhmurov
Move non-bonded initialization out of the forcerec
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-09
Artem Zhmurov
Make PBC type enumeration into PbcType enum class
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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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2019-12-28
Mark Abraham
Merge "Merge origin/release-2019 into release-2020...
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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-12-16
Szilárd Páll
Fix the GPU bonded stream with 1 PP + 1 PME rank
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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
Paul Bauer
Merge branch 'origin/release-2020' into master
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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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2019-11-21
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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2019-11-14
Berk Hess
Simplify t_forcerec destruction
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2019-11-07
Paul Bauer
Apply clang-format to source tree
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2019-10-31
Alan Gray
Bug fix for event passed to GPU comm features
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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-10-23
Berk Hess
Move locality.h from nbnxm to mdtypes
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2019-10-21
Alan Gray
GPU Coordinate PME/PP Communications
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2019-10-15
Alan Gray
PME/PP GPU Pimpl Class and GPU->CPU Communication for...
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2019-09-30
Berk Hess
Remove charge group code from forcerec
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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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2019-09-23
Berk Hess
Limit Zen nbnxm kernel choice to Zen 1
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2019-09-19
Berk Hess
Remove charge group data from t_forcerec
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2019-09-17
Berk Hess
Fix todos for update groups
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2019-09-16
Berk Hess
Remove obsolete mdp option ns-type
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2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
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2019-09-09
Berk Hess
Remove incorrect check with rf-zero
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-20
Berk Hess
Use shiftForces in ForceOuputs
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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
Move cycle counting into the GPU bonded module
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2019-07-29
Berk Hess
Remove LJ Ewald correction tables
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2019-07-28
Berk Hess
Removed generalized reaction-field
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2019-07-28
Berk Hess
Convert Ewald correction tables to C++
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2019-07-26
Berk Hess
Add default initialization to interaction_const_t
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2019-07-26
Berk Hess
Remove sh_invrc6 from interaction_const_t
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2019-07-25
Szilárd Páll
Only stop the CUDA profiler if there are devices
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2019-07-02
Kevin Boyd
Remove references to ecutsGROUP
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-05-03
Paul Bauer
Replace t_grps with std::vector
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