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Improve MessageStringCollector
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxlib
/
2021-10-22
Magnus Lundborg
Avoid comparing Simd types to real 0 when making masks...
tree
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commitdiff
2021-10-21
Sebastian Kehl
Fix use of simd-masks in gapsys softcore.
tree
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commitdiff
2021-10-21
Magnus Lundborg
Minor code clean-up in the NB FEP kernel.
tree
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commitdiff
2021-10-21
Magnus Lundborg
Improve variable naming in NB FEP kernel for loop.
tree
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commitdiff
2021-10-18
Andrey Alekseenko
Merge release-2021 into master
tree
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commitdiff
2021-10-13
Berk Hess
Made gromacs work again without MPI
tree
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commitdiff
2021-10-10
M. Eric Irrgang
Satisfy nblib dependencies with updated library targets.
tree
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commitdiff
2021-10-08
Sebastian Kehl
Adapt testcases for gapsys softcore
tree
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commitdiff
2021-10-05
Sebastian Kehl
Clang-format.
tree
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commitdiff
2021-10-05
Sebastian Kehl
More sc-gapsys templates plus fix unused warnigs.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Fix typo introduced during rebase.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Template sc-gapsys functions on computeForces.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Rename sc-scale-X-gapsys to sc-gapsys-scale-X.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Guard for epsfac equals zero in sc-gapsys.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Fix random fpe errors by proper initialization.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Clang-format.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Fix some more double literals.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Fix port of gapsys-LJ to simd.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Introduce explicit parameters for gapsys-sc.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Remove SoftcoreType::None.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Fix use of literals.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Remove changes to the test cases.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Add gapsys softcore function.
tree
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commitdiff
2021-10-01
Berk Hess
Avoid overflows in free-energy kernel
tree
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commitdiff
2021-09-30
Berk Hess
Pad RVec force buffer in ThreadForceBuffer
tree
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commitdiff
2021-09-29
Sebastian Kehl
Clang-format of nb-fep-kernel
tree
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commitdiff
2021-09-29
Magnus Lundborg
SIMD support for nonbonded free-energy kernels
tree
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commitdiff
2021-09-27
Magnus Lundborg
[RFC] Change nonbonded-fep-test reference data to analy...
tree
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commitdiff
2021-09-24
Berk Hess
Also use DD partitioning in serial
tree
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commitdiff
2021-09-20
Berk Hess
Add Ewald coefficients to nonbonded fep test
tree
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-08-03
Mark Abraham
Update bundled GoogleTest to current HEAD
tree
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commitdiff
2021-06-29
Paul Bauer
Merge branch release-2021 into master
tree
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commitdiff
2021-06-17
Mark Abraham
Rework -Weverything
tree
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commitdiff
2021-05-25
Joe Jordan
Only Pass needed data to nonbonded param setup in forcerec
tree
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commitdiff
2021-05-11
Mark Abraham
Apply clang-format-11
tree
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commitdiff
2021-05-10
Joe Jordan
Fix harmless bug in nonbonded FEP tests
tree
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commitdiff
2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
tree
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commitdiff
2021-05-05
Paul Bauer
Apply misc clang-tidy-11 fixes
tree
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commitdiff
2021-04-14
Joe Jordan
Pass forcerec arguments instead of forcerec to gmx_nb_f...
tree
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commitdiff
2021-04-12
Sebastian Kehl
Add unit test for the nonbonded fep kernel.
tree
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commitdiff
2021-03-30
kanduri
Turn t_forcerec.shift_vec into an std::vector of gmx...
tree
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commitdiff
2021-03-26
Joe Jordan
Use ArrayRefs instead of mdatoms in gmx_nb_free_energy_...
tree
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commitdiff
2021-03-25
ejjordan
ArrayRef and const ref in gmx_nb_free_energy_kernel
tree
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commitdiff
2021-03-24
ejjordan
Remove nb_kernel_data_t
tree
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commitdiff
2021-03-24
ejjordan
Remove unneeded members from nb_kernel_data_t
tree
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commitdiff
2021-03-23
Joe Jordan
Modernize t_nrnb
tree
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commitdiff
2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
tree
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commitdiff
2021-02-22
Joe Jordan
Hold unique_ptr for interaction_const in forcerec
tree
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commitdiff
2021-02-22
Paul Bauer
Refactor md_enums
tree
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commitdiff
2021-02-20
Joe Jordan
Remove unsed structs from nblist and use vector in...
tree
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commitdiff
2021-02-19
Joe Jordan
Rename and add doxygen to reaction field params in...
tree
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commitdiff
2021-02-12
Sebastian Kehl
Fix leaked memory created in make_ljpme_c6grid.
tree
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
tree
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commitdiff
2021-01-31
Mark Abraham
Require MPI 2.0
tree
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commitdiff
2021-01-29
Mark Abraham
Merge branch release-2021
tree
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commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
tree
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commitdiff
2020-12-18
Mark Abraham
Merge branch release-2021
tree
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commitdiff
2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
tree
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commitdiff
2020-12-10
Berk Hess
A check for perturbed listed pairs beyond rlist
tree
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commitdiff
2020-12-10
Magnus Lundborg
Improved variable names in FEP nonbonded kernel
tree
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
tree
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
tree
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commitdiff
2020-11-20
M. Eric Irrgang
Create CMake targets for each of the modules.
tree
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commitdiff
2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
tree
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
tree
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commitdiff
2020-07-15
Mark Abraham
Divide default communicator from DD communicators
tree
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commitdiff
2020-07-09
Pascal Merz
Divide default communicator from DD communicators
tree
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commitdiff
2020-07-06
Berk Hess
Move foreign potential energy accumulation
tree
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commitdiff
2020-06-23
Berk Hess
Add virtual site with one constructing atom
tree
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commitdiff
2020-06-22
Berk Hess
Move soft-core parameters to interaction_const_t
tree
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commitdiff
2020-06-05
Berk Hess
Remove COM from SETTLE
tree
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commitdiff
2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
tree
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commitdiff
2020-04-28
ejjordan
Fix issues with check-source
tree
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commitdiff
2020-04-27
Paul Bauer
Fix warning for return type
tree
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commitdiff
2020-04-23
Mark Abraham
Fix warnings for no-mpi build
tree
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commitdiff
2020-04-17
Christian Blau
proposed fix for redmine bug #3403
tree
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commitdiff
2020-04-16
Mark Abraham
Introduce GMX_USE_SIMD_KERNELS cmake option
tree
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commitdiff
2020-04-14
Pascal Merz
Reintroduce LJ Ewald tables
tree
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commitdiff
2020-04-13
Mark Abraham
Fix warnings for no-mpi build
tree
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commitdiff
2020-04-07
Pascal Merz
Require explicit MPI_COMM for gmx_bcast and gmx_barrier
tree
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commitdiff
2020-03-06
Mark Abraham
Simplify compiling GPU code for tests
tree
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commitdiff
2020-03-04
Paul Bauer
Merge branch release-2020 into master
tree
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commitdiff
2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
tree
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commitdiff
2020-02-23
ejjordan
Use more forward declarations to removed header depende...
tree
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commitdiff
2020-02-01
Artem Zhmurov
Merge "Merge branch origin/release-2020 into master"
tree
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commitdiff
2020-01-29
Magnus Lundborg
More SIMD preparations in the FE calculations
tree
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commitdiff
2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
tree
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commitdiff
2020-01-24
Magnus Lundborg
Removed SC RPower 48 from FEP kernel
tree
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commitdiff
2020-01-15
Berk Hess
Fix multisim with parallel simulation
tree
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commitdiff
2020-01-09
Mark Abraham
Split lines with many copyright years
tree
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commitdiff
2020-01-08
Roland Schulz
Merge release-2019 into release-2020
tree
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commitdiff
2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
tree
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commitdiff
2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
tree
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commitdiff
2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
tree
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commitdiff
2019-12-12
Paul Bauer
Merge branch 'origin/release-2020' into master
tree
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commitdiff
2019-11-30
Paul Bauer
Merge origin/release-2020 into master
tree
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commitdiff
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