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Avoid comparing Simd types to real 0 when making masks in NB FEP kernel.
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxlib
/
nonbonded
/
nb_free_energy.cpp
2021-10-22
Magnus Lundborg
Avoid comparing Simd types to real 0 when making masks...
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2021-10-21
Magnus Lundborg
Minor code clean-up in the NB FEP kernel.
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2021-10-21
Magnus Lundborg
Improve variable naming in NB FEP kernel for loop.
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2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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2021-10-05
Sebastian Kehl
Fix typo introduced during rebase.
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2021-10-05
Sebastian Kehl
Template sc-gapsys functions on computeForces.
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2021-10-05
Sebastian Kehl
Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.
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2021-10-05
Sebastian Kehl
Rename sc-scale-X-gapsys to sc-gapsys-scale-X.
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2021-10-05
Sebastian Kehl
Fix port of gapsys-LJ to simd.
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2021-10-05
Sebastian Kehl
Introduce explicit parameters for gapsys-sc.
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2021-10-05
Sebastian Kehl
Remove SoftcoreType::None.
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2021-10-05
Sebastian Kehl
Add gapsys softcore function.
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2021-10-01
Berk Hess
Avoid overflows in free-energy kernel
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2021-09-30
Berk Hess
Pad RVec force buffer in ThreadForceBuffer
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2021-09-29
Sebastian Kehl
Clang-format of nb-fep-kernel
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2021-09-29
Magnus Lundborg
SIMD support for nonbonded free-energy kernels
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2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-06-29
Paul Bauer
Merge branch release-2021 into master
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2021-05-11
Mark Abraham
Apply clang-format-11
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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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2021-04-14
Joe Jordan
Pass forcerec arguments instead of forcerec to gmx_nb_f...
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2021-03-30
kanduri
Turn t_forcerec.shift_vec into an std::vector of gmx...
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2021-03-26
Joe Jordan
Use ArrayRefs instead of mdatoms in gmx_nb_free_energy_...
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2021-03-25
ejjordan
ArrayRef and const ref in gmx_nb_free_energy_kernel
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2021-03-24
ejjordan
Remove nb_kernel_data_t
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2021-03-24
ejjordan
Remove unneeded members from nb_kernel_data_t
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2021-03-23
Joe Jordan
Modernize t_nrnb
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2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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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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2021-02-20
Joe Jordan
Remove unsed structs from nblist and use vector in...
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2021-02-19
Joe Jordan
Rename and add doxygen to reaction field params in...
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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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2021-01-29
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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2020-12-10
Berk Hess
A check for perturbed listed pairs beyond rlist
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2020-12-10
Magnus Lundborg
Improved variable names in FEP nonbonded kernel
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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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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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-06-22
Berk Hess
Move soft-core parameters to interaction_const_t
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-04-28
ejjordan
Fix issues with check-source
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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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2020-03-04
Paul Bauer
Merge branch release-2020 into master
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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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2020-02-01
Artem Zhmurov
Merge "Merge branch origin/release-2020 into master"
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2020-01-29
Magnus Lundborg
More SIMD preparations in the FE calculations
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-24
Magnus Lundborg
Removed SC RPower 48 from FEP kernel
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2020-01-09
Mark Abraham
Split lines with many copyright years
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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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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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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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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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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
ejjordan
Remove or update comments containing 'group scheme'
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2019-09-11
Magnus Lundborg
Tidy up the FE kernel
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2019-09-10
Magnus Lundborg
More templating of gmx_nb_free_energy_kernel()
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2019-09-04
Magnus Lundborg
Inline functions of calculations of FE interaction...
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2019-08-30
Magnus Lundborg
Changed some variables from SCReal to real in FE kernel.
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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
Paul Bauer
Merge release-2019 into master
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2019-07-30
Berk Hess
Use invsqrt and cbrt in free energy kernel
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2019-07-28
Berk Hess
Convert Ewald correction tables to C++
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2019-07-26
Berk Hess
Remove sh_invrc6 from interaction_const_t
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2019-07-01
Berk Hess
Template free-energy kernel on differing coul/vdw soft...
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2019-06-26
Berk Hess
Remove tabulation from free-energy kernel
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2019-06-20
Berk Hess
Template free-energy kernel on soft-core
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2019-06-19
Berk Hess
Removed unused code paths in the NB FE kernel
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-01-30
Mark Abraham
Merge remote branch release-2018 into release-2019
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2019-01-23
Roland Schulz
Merge release-2018 into release-2019
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2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-17
Paul Bauer
Merge branch release-2018 into release-2019
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2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
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2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
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2018-08-29
Mark Abraham
Merge branch release-2018
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2018-08-24
Mark Abraham
Merge branch release-2018
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2018-08-18
Roland Schulz
readability-implicit-bool-conversion 2/2
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2018-07-11
Roland Schulz
Clang warnings
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2018-07-04
Roland Schulz
Merge release-2018 into master
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2018-05-03
Mark Abraham
Merge branch release-2018
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