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Disable fastmath with OpenCL on Intel devices
[alexxy/gromacs.git]
/
src
/
gromacs
/
listed_forces
/
2021-11-03
Joe Jordan
Remove unused thole polarization rfac parameter
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
Andrey Alekseenko
Fix clang-tidy complaints
tree
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commitdiff
2021-10-08
Sebastian Kehl
Adapt testcases for gapsys softcore
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commitdiff
2021-10-05
Sebastian Kehl
Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.
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commitdiff
2021-10-05
Sebastian Kehl
Rename sc-scale-X-gapsys to sc-gapsys-scale-X.
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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.
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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
Fix sign in 14-interactions with sc-gapsys.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Introduce explicit parameters for gapsys-sc.
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commitdiff
2021-10-05
Sebastian Kehl
Remove SoftcoreType::None.
tree
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commitdiff
2021-10-05
Sebastian Kehl
Reverse order of conditions.
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commitdiff
2021-10-05
Sebastian Kehl
Fix use of literals.
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commitdiff
2021-10-05
Sebastian Kehl
Remove changes to the test cases.
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commitdiff
2021-10-05
Sebastian Kehl
Add gapsys softcore function.
tree
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commitdiff
2021-09-30
Berk Hess
Pad RVec force buffer in ThreadForceBuffer
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commitdiff
2021-09-25
Berk Hess
Replace DOMAINDECOMP macro by a renamed function
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commitdiff
2021-09-21
Berk Hess
Prepare ThreadedForceBuffer for FE kernel use
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commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-09-09
Berk Hess
Extract ThreadForceBuffer from listed forces
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commitdiff
2021-08-30
Berk Hess
Make orires work with DD particle reordering
tree
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commitdiff
2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
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commitdiff
2021-08-17
Andrey Alekseenko
Random cosmetic fixes
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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
2021-06-16
Paul Bauer
Remove workaround for old clang
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commitdiff
2021-06-10
Paul Bauer
Update parts of the CPU CMAP kernel
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commitdiff
2021-06-07
Artem Zhmurov
Remove duplicating pointers to device buffers in GPU...
tree
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commitdiff
2021-05-27
Artem Zhmurov
Rename GpuBonded into ListedForcesGpu
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commitdiff
2021-05-26
ejjordan
Remove foreign energy groups from gmx_enerdata_t
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commitdiff
2021-05-26
Joe Jordan
Move t_forcetable and table enums to forcetable header
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commitdiff
2021-05-24
Paul Bauer
Apply clang-tidy-11 fixes to CUDA files
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commitdiff
2021-05-20
Artem Zhmurov
Use MessageStringCollector class to construct error...
tree
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commitdiff
2021-05-15
Paul Bauer
Use InheritParentConfig: true in clang-tidy files
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commitdiff
2021-05-11
Mark Abraham
Apply clang-format-11
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
2021-05-06
Paul Bauer
Remove UB in ArrayRef from array
tree
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commitdiff
2021-05-05
Berk Hess
Convert t_oriresdata to C++
tree
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commitdiff
2021-05-03
ejjordan
Remove mdatoms from pairs in listed forces
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commitdiff
2021-04-22
Joe Jordan
Vectors in history_t
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commitdiff
2021-04-20
ejjordan
clang-tidy-11 fixes for listed_forces
tree
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commitdiff
2021-04-14
Paul Bauer
Modernize wallcycle counting
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commitdiff
2021-04-13
Joe Jordan
Use array for term and foreign_term in gmx_enerdata_t
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commitdiff
2021-04-13
Kevin Boyd
Add basic position restraints test
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commitdiff
2021-04-12
Joe Jordan
Replace defines with constexpr in ishift
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commitdiff
2021-04-02
Paul Bauer
Replace gmx_mtop_ilistloop_all
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commitdiff
2021-04-01
Sebastian Kehl
Add unit test for 1-4 interactions.
tree
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commitdiff
2021-03-23
ejjordan
Forward declare ArrayRef more and inlcude basedefinitio...
tree
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commitdiff
2021-03-19
Paul Bauer
Bulk change to const ref for mtop
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commitdiff
2021-03-19
Joe Jordan
Use more arrayref in listed forces sigatures
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commitdiff
2021-03-19
Joe Jordan
Make non bonded energy terms enum class
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commitdiff
2021-03-09
Joe Jordan
Use constexpr for physical constants and move them...
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
2021-02-24
Paul Bauer
Rework state checkpoint enum handling
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commitdiff
2021-02-22
Paul Bauer
Refactor md_enums
tree
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commitdiff
2021-02-19
ejjordan
Pass restraint data structures to bonded functions
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commitdiff
2021-02-18
Andrey Alekseenko
SYCL NBNXM offload support
tree
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commitdiff
2021-02-15
Pascal Merz
Make the restraint history const during force calculation
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commitdiff
2021-02-12
Mark Abraham
Merge branch release-2021 into master
tree
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commitdiff
2021-02-03
Mark Abraham
Remove support for Intel classic compiler
tree
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commitdiff
2021-01-29
Mark Abraham
Remove PrivateImplPointer in favour of std::unique_ptr
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commitdiff
2021-01-29
Mark Abraham
Merge branch release-2021
tree
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commitdiff
2021-01-12
Berk Hess
Avoid NMR restraints calls for MTS levels > 0
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
2021-01-07
Paul Bauer
Write copyright output files as utf8
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commitdiff
2020-12-18
Alan Gray
Stage bonded kernel atomics through shared memory
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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
2020-11-24
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
2020-11-10
Szilárd Páll
GPU codepath cycle counting fixes
tree
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commitdiff
2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
tree
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commitdiff
2020-11-05
Berk Hess
Copy position restraint parameters with MTS
tree
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commitdiff
2020-10-29
Andrey Alekseenko
Narrow-down Intel-specific #ifdef's
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
2020-10-19
Andrey Alekseenko
Fix random doxygen warnings and typos
tree
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commitdiff
2020-10-14
Mark Abraham
Fix bonded tests
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
2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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commitdiff
2020-09-10
Berk Hess
Add angles to ListedForces selections
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commitdiff
2020-09-02
Berk Hess
Move listed and wall forces out of do_force_lowlevel()
tree
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commitdiff
2020-09-02
Berk Hess
Enable splitting of listed interaction calculation
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commitdiff
2020-09-02
Gilles Gouaillardet
Fix improved SIMD angles()
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commitdiff
2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
tree
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commitdiff
2020-08-28
Berk Hess
Add SIMD version of harmonic bonds
tree
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commitdiff
2020-08-14
Berk Hess
Add SIMD bonded tests and improve SIMD angles()
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commitdiff
2020-08-04
Erik Lindahl
Simplified uniform GPU selection in CMake
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commitdiff
2020-07-31
Berk Hess
Move foreign potential energy accumulation
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commitdiff
2020-07-15
Mark Abraham
Divide default communicator from DD communicators
tree
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commitdiff
2020-07-06
Berk Hess
Move foreign potential energy accumulation
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commitdiff
2020-06-24
Berk Hess
Add class ListedForces
tree
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commitdiff
2020-06-22
M. Eric Irrgang
Reformat pairs.cpp
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
2020-06-18
Berk Hess
Convert t_forcetable to C++
tree
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commitdiff
2020-06-05
Artem Zhmurov
Make a error message less confusing
tree
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commitdiff
2020-06-04
Artem Zhmurov
Make a error message less confusing
tree
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commitdiff
2020-05-19
Paul Bauer
Remove unnecessary includes of arrayref.h
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commitdiff
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