biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ history
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Template sc-gapsys functions on computeForces.
[alexxy/gromacs.git]
/
src
/
2021-10-05
Sebastian Kehl
Template sc-gapsys functions on computeForces.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Uncapitalize sc-gapsys parameters in input.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Rename sc-scale-X-gapsys to sc-gapsys-scale-X.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Guard for epsfac equals zero in sc-gapsys.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Fix random fpe errors by proper initialization.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Clang-format.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Fix some more double literals.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Fix port of gapsys-LJ to simd.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Fix range checks for new parameters.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Fix sign in 14-interactions with sc-gapsys.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Introduce explicit parameters for gapsys-sc.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Remove SoftcoreType::None.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Swap position of sc-function in readir.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Reverse order of conditions.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Fix use of literals.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Remove changes to the test cases.
tree
|
commitdiff
2021-10-05
Sebastian Kehl
Add gapsys softcore function.
tree
|
commitdiff
2021-10-05
Gaurav Garg
Fix force reduction dependencies with process-MPI and...
tree
|
commitdiff
2021-10-04
Berk Hess
Improve transformation coordinate expression checks
tree
|
commitdiff
2021-10-01
Berk Hess
Avoid overflows in free-energy kernel
tree
|
commitdiff
2021-10-01
Roland Schulz
SYCL: remove (un)flatten
tree
|
commitdiff
2021-10-01
Andrey Alekseenko
SYCL: 3D FFT using oneMKL
tree
|
commitdiff
2021-09-30
Andrey Alekseenko
Fix clang format and suppres clang lint warning
tree
|
commitdiff
2021-09-30
Berk Hess
Pad RVec force buffer in ThreadForceBuffer
tree
|
commitdiff
2021-09-30
Mark Abraham
Add hipSYCL support to GPU 3DFFT
tree
|
commitdiff
2021-09-29
Roland Schulz
Add missing includes
tree
|
commitdiff
2021-09-29
Eliane Briand
Relax requirement for bonded atom type names
tree
|
commitdiff
2021-09-29
Dmitry Morozov
Activate QMMM MDModule
tree
|
commitdiff
2021-09-29
Alan Gray
Avoid MPI sync for PME force sender GPU scheduling...
tree
|
commitdiff
2021-09-29
Artem Zhmurov
Use reference data in constraints tests
tree
|
commitdiff
2021-09-29
Artem Zhmurov
Update links to googletests and remove some refs to...
tree
|
commitdiff
2021-09-29
Sebastian Kehl
Clang-format of nb-fep-kernel
tree
|
commitdiff
2021-09-29
Magnus Lundborg
SIMD support for nonbonded free-energy kernels
tree
|
commitdiff
2021-09-29
Szilárd Páll
Allow disabling cj prefetch in the CUDA nbnxm kernels
tree
|
commitdiff
2021-09-28
Mark Abraham
Build internal muparser more simply
tree
|
commitdiff
2021-09-28
Gaurav Garg
Add HeFFTe based FFT backend
tree
|
commitdiff
2021-09-28
Dmitry Morozov
Implementation of QMMM, QMMMSimulationParameterSetup...
tree
|
commitdiff
2021-09-27
Szilárd Páll
Fix stepWork.useGpuXHalo on search steps
tree
|
commitdiff
2021-09-27
Magnus Lundborg
[RFC] Change nonbonded-fep-test reference data to analy...
tree
|
commitdiff
2021-09-27
Mark Abraham
Use ObservablesReducer for LINCS RMSD computation
tree
|
commitdiff
2021-09-25
Berk Hess
Replace DOMAINDECOMP macro by a renamed function
tree
|
commitdiff
2021-09-25
Andrey Alekseenko
SYCL PME Gather kernel
tree
|
commitdiff
2021-09-25
Mark Abraham
Improve ObservablesReducer and its handling
tree
|
commitdiff
2021-09-24
Berk Hess
Also use DD partitioning in serial
tree
|
commitdiff
2021-09-24
Dmitry Morozov
Added QMMMOptions class for managing mdp and KVT I/O
tree
|
commitdiff
2021-09-24
Mark Abraham
Remove unused declaration of function
tree
|
commitdiff
2021-09-24
Artem Zhmurov
Fix clang-tidy warnings in pme and sim_utils
tree
|
commitdiff
2021-09-23
Szilárd Páll
Fix incorrect event dependency of GPU update
tree
|
commitdiff
2021-09-23
Mark Abraham
Initialize t_inputrec properly
tree
|
commitdiff
2021-09-23
Mark Abraham
Use ObservablesReducer for check of DD bonded interacti...
tree
|
commitdiff
2021-09-23
ejjordan
Make CpuPpLongRangeNonbondeds class
tree
|
commitdiff
2021-09-23
Dmitry Morozov
Added QMMMForceProvider class for QMMM MdModule
tree
|
commitdiff
2021-09-22
Roland Schulz
Fix compilation with GMX_USE_MUPARSER=None
tree
|
commitdiff
2021-09-22
Roland Schulz
Fix out of bound vector access in vsites
tree
|
commitdiff
2021-09-22
Mark Abraham
Remove ResidueTypeMap dependency from gmx chi
tree
|
commitdiff
2021-09-22
Pascal Merz
Introduce expanded ensemble in modular simulator
tree
|
commitdiff
2021-09-21
Andrey Alekseenko
SYCL PME Spread kernel
tree
|
commitdiff
2021-09-21
Andrey Alekseenko
Fix compilation with oneAPI 2021.2 and earlier
tree
|
commitdiff
2021-09-21
Andrey Alekseenko
Fix rare UB / assertion failure in MdlibUnitTest
tree
|
commitdiff
2021-09-21
Berk Hess
Expanded the GetIrTest behavior to enable efficient...
tree
|
commitdiff
2021-09-21
Berk Hess
Prepare ThreadedForceBuffer for FE kernel use
tree
|
commitdiff
2021-09-20
Berk Hess
Add Ewald coefficients to nonbonded fep test
tree
|
commitdiff
2021-09-17
Andrey Alekseenko
SYCL: prepareGpuKernelArgument/launchGpuKernel
tree
|
commitdiff
2021-09-17
Andrey Alekseenko
Fix Clang warnings for built-in XDR libraries
tree
|
commitdiff
2021-09-16
Andrey Alekseenko
Minor fixes to comments and Doxygen
tree
|
commitdiff
2021-09-16
Artem Zhmurov
Miscellaneous doxygen fixes
tree
|
commitdiff
2021-09-16
Artem Zhmurov
Use a pointer to kernel parameters instead of a reference
tree
|
commitdiff
2021-09-16
Mark Abraham
Eliminate GMX_MIMIC symbol from source code
tree
|
commitdiff
2021-09-16
Andrey Alekseenko
Add SYCL compiler and MKL versions
tree
|
commitdiff
2021-09-15
Artem Zhmurov
Add SYCL implementation of LINCS
tree
|
commitdiff
2021-09-15
Andrey Alekseenko
Fix clang warnings
tree
|
commitdiff
2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
tree
|
commitdiff
2021-09-14
Andrey Alekseenko
Add advanced event consumption accounting to GpuEventSy...
tree
|
commitdiff
2021-09-14
Dmitry Morozov
Added class for making QMMM-related topology modifications
tree
|
commitdiff
2021-09-14
Mark Abraham
Clang-format
tree
|
commitdiff
2021-09-13
Magnus Lundborg
Calculate FEP (GPU) splines for all atoms.
tree
|
commitdiff
2021-09-13
Mark Abraham
Fix issues from downstream patches and suppressions
tree
|
commitdiff
2021-09-10
Berk Hess
Compute correct dV/dl when nstcalcenergy % nstdhdl...
tree
|
commitdiff
2021-09-10
Mark Abraham
Word SIMD report better
tree
|
commitdiff
2021-09-10
Andrey Alekseenko
Fix misc-misplaced-const clang-tidy warning
tree
|
commitdiff
2021-09-09
Andrey Alekseenko
Minor improvements to SYCL utils and related clean-up
tree
|
commitdiff
2021-09-09
Andrey Alekseenko
Fix typo in selectSpreadKernelPtr causing wrong kernel...
tree
|
commitdiff
2021-09-09
Berk Hess
Extract ThreadForceBuffer from listed forces
tree
|
commitdiff
2021-09-09
Andrey Alekseenko
Enable GPU PME unit tests
tree
|
commitdiff
2021-09-08
Gaurav Garg
Redesign GPU FFT abstraction
tree
|
commitdiff
2021-09-07
Mark Abraham
Introduce plumbing for ObservablesReducer
tree
|
commitdiff
2021-09-07
Mark Abraham
Replace ResidueTypeMap with std::unordered_map
tree
|
commitdiff
2021-09-03
Paul Bauer
Add support for transformation pull coordinates
tree
|
commitdiff
2021-09-02
Berk Hess
Minor clean-up and optimization in DD topology
tree
|
commitdiff
2021-09-01
Mark Abraham
Use better data structure to implement ResidueType
tree
|
commitdiff
2021-08-31
Paul Bauer
Revert "Revert "Add muparser and CMake handling""
tree
|
commitdiff
2021-08-30
Berk Hess
Fix grompp note on comm removal with posres
tree
|
commitdiff
2021-08-30
Berk Hess
Make orires work with DD particle reordering
tree
|
commitdiff
2021-08-28
Andrey Alekseenko
Get rid of sycl::buffer::reinterpret
tree
|
commitdiff
2021-08-28
Andrey Alekseenko
SYCL: Fully switch to atomic_ref
tree
|
commitdiff
2021-08-27
Gaurav Garg
Removes PME rank dependency on Non-local X H2D copy...
tree
|
commitdiff
2021-08-27
Gaurav Garg
Disable DLB if GPU direct communication Halo exchange...
tree
|
commitdiff
2021-08-26
Andrey Alekseenko
Add missing Doxygen for SYCL functions and some others
tree
|
commitdiff
2021-08-26
Dmitry Morozov
Added toUpperCase and toLowerCase transformations of...
tree
|
commitdiff
next