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Replace nbnxn_buffer_flags_t with vector
[alexxy/gromacs.git]
/
src
/
2020-06-08
Kevin Boyd
Replace nbnxn_buffer_flags_t with vector
tree
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commitdiff
2020-06-08
Artem Zhmurov
Unify VdW and Electrostatic kernel enumerations in...
tree
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commitdiff
2020-06-05
Artem Zhmurov
Move calculation of kinetic energy to md_support
tree
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commitdiff
2020-06-05
Berk Hess
Remove COM from SETTLE
tree
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commitdiff
2020-06-05
Paul Bauer
Use moltype directly for obtaining residueAtomRanges
tree
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commitdiff
2020-06-05
Paul Bauer
Fix failing webpage build
tree
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commitdiff
2020-06-04
Artem Zhmurov
Make a error message less confusing
tree
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commitdiff
2020-06-04
Artem Zhmurov
Cool quote
tree
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commitdiff
2020-06-03
Berk Hess
Fix missing PBC in SHAKE
tree
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commitdiff
2020-06-03
Erik Lindahl
Remove 'register' storage class in clFFT
tree
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commitdiff
2020-06-03
Berk Hess
Turn SettleData into a class
tree
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commitdiff
2020-06-03
Gilles Gouaillardet
nonbonded-benchmark: run combrule=none when the -all...
tree
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commitdiff
2020-06-02
Paul Bauer
Add function to get residue start and end
tree
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commitdiff
2020-05-29
Mark Abraham
Make Cygwin build work
tree
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commitdiff
2020-05-29
Paul Bauer
Add test for InteractionList
tree
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commitdiff
2020-05-29
Artem Zhmurov
Unify initialization of GPU and CPU SETTLE
tree
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commitdiff
2020-05-26
Artem Zhmurov
Remove the dependence on Constraints object on t_mdatoms
tree
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commitdiff
2020-05-25
Erik Lindahl
Fix warnings on llvm 11 compilers
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commitdiff
2020-05-25
Artem Zhmurov
Remove dependence on t_mdatoms from GPU version of...
tree
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commitdiff
2020-05-25
Paul Bauer
Fix clang-tidy warnings
tree
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commitdiff
2020-05-24
Paul Bauer
Add conversion from new to legacy symtab
tree
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commitdiff
2020-05-24
Kevin Boyd
Clean up grompp memory leaks in rotation and pull struc...
tree
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commitdiff
2020-05-23
Paul Bauer
Modernize convert-tpr
tree
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commitdiff
2020-05-23
Artem Zhmurov
Remove dependence on t_mdatoms from pull code
tree
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commitdiff
2020-05-23
Paul Bauer
Add tests for tool help output writing
tree
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commitdiff
2020-05-22
Artem Zhmurov
Remove dependence of constraints on t_mdatoms
tree
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commitdiff
2020-05-22
Artem Zhmurov
Remove dependence of constraints on t_mdatoms
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commitdiff
2020-05-20
Paul Bauer
Fix compile errors
tree
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commitdiff
2020-05-20
Berk Hess
Remove t_mdatoms from Nbnxm setAtomProperties()
tree
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commitdiff
2020-05-19
Berk Hess
Refactor print_missing_interactions()
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commitdiff
2020-05-19
Paul Bauer
Remove unnecessary includes of arrayref.h
tree
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commitdiff
2020-05-15
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
tree
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commitdiff
2020-05-14
Berk Hess
Extract postProcessForceWithShiftForces()
tree
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commitdiff
2020-05-13
Paul Bauer
Fix check source error parsing
tree
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commitdiff
2020-05-12
Berk Hess
Extract helper force buffers to a separate class
tree
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commitdiff
2020-05-12
Berk Hess
Refactor virtual site interface
tree
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commitdiff
2020-05-12
Paul Bauer
Fix archive build
tree
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commitdiff
2020-05-11
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
tree
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commitdiff
2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
tree
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commitdiff
2020-05-05
Paul Bauer
Fix copyright
tree
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commitdiff
2020-05-05
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
tree
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commitdiff
2020-05-04
Paul Bauer
Fix cmake error: Mixed styles of target_link_libraries...
tree
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commitdiff
2020-05-04
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
tree
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commitdiff
2020-05-04
Pascal Merz
Catch errors in v-rescale and Parrinello-Rahman checkpo...
tree
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commitdiff
2020-04-30
Gilles Gouaillardet
cmake: declare (and hence initialize) GMX_USE_SIMD_KERN...
tree
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commitdiff
2020-04-30
Mark Abraham
Fix compiler flag reporting
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commitdiff
2020-04-30
M. Eric Irrgang
Update header sorting.
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commitdiff
2020-04-30
M. Eric Irrgang
Require C++17 standard and STL features.
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commitdiff
2020-04-30
ejjordan
Add EOF newlines to eliminate compiler warnings
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commitdiff
2020-04-29
Artem Zhmurov
Fix the number of steps check when checkpoint is loaded
tree
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commitdiff
2020-04-29
M. Eric Irrgang
Apply more granular CTest time-out policy.
tree
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commitdiff
2020-04-29
Mark Abraham
Baseline commit
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commitdiff
2020-04-29
Mark Abraham
Fixed several clang-tidy issues
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commitdiff
2020-04-28
ejjordan
Address review comments
tree
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commitdiff
2020-04-28
ejjordan
Simplify calc_listed signature
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commitdiff
2020-04-28
ejjordan
Fix issues with check-source
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commitdiff
2020-04-28
Roland Schulz
Add clang WA
tree
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commitdiff
2020-04-28
Roland Schulz
Fix MSVC 2019 test failures
tree
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commitdiff
2020-04-27
Artem Zhmurov
Fix the removal of COM velocity in case of GPU update
tree
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commitdiff
2020-04-27
M. Eric Irrgang
Resolve static analyzer warnings from google tests.
tree
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commitdiff
2020-04-27
M. Eric Irrgang
Avoid temporary strings.
tree
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commitdiff
2020-04-27
Artem Zhmurov
Move PBC setup out of the launchKernel(...) in GPU...
tree
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commitdiff
2020-04-27
Paul Bauer
Fix segmentation fault in do_dssp
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commitdiff
2020-04-27
Mark Abraham
Improved some logic in do_force
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commitdiff
2020-04-27
Paul Bauer
Fix warning for return type
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commitdiff
2020-04-25
Mark Abraham
Move configuration of global headers
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commitdiff
2020-04-25
Paul Bauer
Fix copyright header
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commitdiff
2020-04-25
Roland Schulz
Fix MSVC 2019 warnings
tree
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commitdiff
2020-04-24
Paul Bauer
Fix parallel testing
tree
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commitdiff
2020-04-23
Pascal Merz
Make boxdeformation independent of t_commrec
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commitdiff
2020-04-23
Paul Bauer
Make clang-tidy script more robust
tree
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commitdiff
2020-04-23
Paul Bauer
Fix parallel testing
tree
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commitdiff
2020-04-23
Mark Abraham
Fix warnings for no-mpi build
tree
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commitdiff
2020-04-22
Pascal Merz
Make init_dires independent of t_commrec
tree
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commitdiff
2020-04-22
Paul Bauer
Copy of CI from master to 2020
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commitdiff
2020-04-21
Mark Abraham
Fix warnings with clang 9
tree
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commitdiff
2020-04-20
Artem Zhmurov
Fix the number of steps check when checkpoint is loaded
tree
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commitdiff
2020-04-20
Paul Bauer
Make tests check code for warnings same as the main...
tree
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commitdiff
2020-04-17
Pascal Merz
Make global topology const in ISimulator
tree
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commitdiff
2020-04-17
Christian Blau
proposed fix for redmine bug #3403
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commitdiff
2020-04-17
Paul Bauer
Fix check source not parsing errors and warnings correctly
tree
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commitdiff
2020-04-16
Artem Zhmurov
New cool quote
tree
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commitdiff
2020-04-16
Mark Abraham
Introduce GMX_USE_SIMD_KERNELS cmake option
tree
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commitdiff
2020-04-16
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
tree
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commitdiff
2020-04-14
Pascal Merz
Make bonded interaction checking more robust (modular...
tree
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commitdiff
2020-04-14
Pascal Merz
Reintroduce LJ Ewald tables
tree
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commitdiff
2020-04-14
Mark Abraham
Fix more clang warnings
tree
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commitdiff
2020-04-13
Paul Bauer
Fix clang-tidy script and code issue
tree
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commitdiff
2020-04-13
Mark Abraham
Fix warnings for no-mpi build
tree
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commitdiff
2020-04-12
Szilárd Páll
Fix clang 10 -Wimplicit-int-float-conversion warnings
tree
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commitdiff
2020-04-12
Mark Abraham
Removed unused variable in force table generation
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commitdiff
2020-04-12
Mark Abraham
Finish removing ENCAD shifts and table generation
tree
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commitdiff
2020-04-10
Christoph Junghans
cmake: fix exported target
tree
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commitdiff
2020-04-08
Mark Abraham
Fixes for clang-tidy-9
tree
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commitdiff
2020-04-08
Kevin Boyd
Fix line overrun in log file
tree
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commitdiff
2020-04-07
Pascal Merz
Merge force and shellFC elements
tree
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commitdiff
2020-04-07
Mark Abraham
Replace EnumOption with EnumerationArrayOption
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
2020-04-07
Pascal Merz
Make global topology constant in energyOutput.printAnne...
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commitdiff
2020-04-07
Pascal Merz
Make global topology const in minimization
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