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Write atom masses and partial charges to TNG
[alexxy/gromacs.git]
/
src
/
2017-10-03
Magnus Lundborg
Write atom masses and partial charges to TNG
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commitdiff
2017-10-03
Mark Abraham
Introduce and use AlignedAllocationPolicy
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commitdiff
2017-10-02
Berk Hess
Remove hybrid gpu+cpu nonbonded mode
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commitdiff
2017-09-28
Szilárd Páll
Correct misplaced CUDA timing event record
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commitdiff
2017-09-28
tomaskubar
QM/MM: remove optimization and trans. state search
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commitdiff
2017-09-26
Aleksei Iupinov
Move CUDA texture setup code from NB CUDA module to...
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commitdiff
2017-09-26
Szilárd Páll
Rename GPU launch/wait cycle counters
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commitdiff
2017-09-25
Berk Hess
Put rerun state preparation in a function
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commitdiff
2017-09-25
Berk Hess
Set global state on master rank only
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commitdiff
2017-09-22
Aleksei Iupinov
Template the CUDA texture setup code on raw value type T
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commitdiff
2017-09-21
Aleksei Iupinov
Eliminate unused Coulomb correction table size coulomb_...
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commitdiff
2017-09-21
Aleksei Iupinov
Eliminate duplicate CUDA texture setup code
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commitdiff
2017-09-20
Berk Hess
Change nbnxn indexing to templates
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commitdiff
2017-09-18
Aleksei Iupinov
Skip GPU reallocation of an empty non-local pairlist
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commitdiff
2017-09-18
Szilárd Páll
Minor refactoring of CUDA non-bonded kernels
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commitdiff
2017-09-17
Mark Abraham
Merge branch release-2016
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commitdiff
2017-09-15
Berk Hess
Remove nb-parameters from t_forcerec
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commitdiff
2017-09-14
Berk Hess
Fix nbnxn SIMD 2xNN PME tabulated kernel
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commitdiff
2017-09-14
Szilárd Páll
CUDA 9/Volta support for the pruning kernel
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commitdiff
2017-09-14
Mark Abraham
Form taskassignment module
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commitdiff
2017-09-14
Mark Abraham
Fix compat module definition
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commitdiff
2017-09-12
Erik Lindahl
Improve accuracy of SIMD exp for small args
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commitdiff
2017-09-12
Mark Abraham
Merge branch release-2016
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commitdiff
2017-09-12
Aleksei Iupinov
Prevent reference XML reader segfault on nullptr error...
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commitdiff
2017-09-12
Berk Hess
Fix exception in SIMD LJ PME solve
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commitdiff
2017-09-12
Berk Hess
Do not pass state to init_replica_exchange
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commitdiff
2017-09-12
Szilárd Páll
Merge branch 'release-2016'
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commitdiff
2017-09-11
Szilárd Páll
NVIDIA Volta performance tweaks
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commitdiff
2017-09-11
Berk Hess
Fix PBC bugs in the swap code
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commitdiff
2017-09-09
Berk Hess
Avoid inf in SIMD double sqrt()
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commitdiff
2017-09-08
Roland Schulz
Fix compiler warning
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commitdiff
2017-09-07
Mark Abraham
Introduce type-safe GPU emulation variables
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commitdiff
2017-09-07
Roland Schulz
Add isIntegralConstant type trait
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commitdiff
2017-09-07
Mark Abraham
Enable group-scheme SIMD kernels on recent AVX extensions
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commitdiff
2017-09-07
Berk Hess
Fix FEP state with rerun
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commitdiff
2017-09-06
Mark Abraham
Prepare Verlet scheme later in runner
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commitdiff
2017-09-06
Roland Schulz
PME-gather: Use templated functor instead of preprocessor
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commitdiff
2017-09-05
Christoph Junghans
Supported quiet trajectory-handling I/O
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commitdiff
2017-09-05
Mark Abraham
Fixes for Solaris
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commitdiff
2017-09-05
Mark Abraham
Fix use of GPU information for thread-MPI setup
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commitdiff
2017-09-04
Erik Lindahl
More SIMD math argument checking, added unsafe options
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commitdiff
2017-09-04
Berk Hess
Fix two nbnxn search indexing bugs
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commitdiff
2017-09-04
Roland Schulz
Fix accuracy for cvtDouble2Float/cprod
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commitdiff
2017-09-04
Berk Hess
Consolidate architecture booleans
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commitdiff
2017-09-04
Teemu Murtola
Introduce self-pairs search in nbsearch
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commitdiff
2017-09-04
Teemu Murtola
Refactor analysis nbsearch tests
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commitdiff
2017-09-03
Mark Abraham
Merge branch release-5-1 into release-2016
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commitdiff
2017-09-03
Berk Hess
Put mdrun options in structs
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commitdiff
2017-09-02
M. Eric Irrgang
Remove macro that confuses some debuggers
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commitdiff
2017-09-02
Berk Hess
Put all domdec options in a struct
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commitdiff
2017-09-02
M. Eric Irrgang
make a box parameter const
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commitdiff
2017-09-01
Berk Hess
Fix mdrun -nb option pointer
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commitdiff
2017-08-31
Aleksei Iupinov
Bring back space lost in commit e43e83bf
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commitdiff
2017-08-30
M. Eric Irrgang
normalize some C header includes
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commitdiff
2017-08-30
M. Eric Irrgang
small precaution in case *argc == 0
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commitdiff
2017-08-30
M. Eric Irrgang
Declare an input parameter const
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commitdiff
2017-08-29
Aleksei Iupinov
Remove leftover function declaration
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commitdiff
2017-08-29
Aleksei Iupinov
Fix typo
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commitdiff
2017-08-29
Roland Schulz
Enable missing declarations warning
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commitdiff
2017-08-29
Aleksei Iupinov
Allow passing optional width argument into CUDA shuffle...
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commitdiff
2017-08-29
Berk Hess
Make pull potential registration thread-safe
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commitdiff
2017-08-29
Szilárd Páll
Avoid division by zero is pruning part calculation
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commitdiff
2017-08-29
Aleksei Iupinov
Adjust PME LJ solver test input coefficient
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commitdiff
2017-08-28
Roland Schulz
Enable unused function warning
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commitdiff
2017-08-28
Erik Lindahl
Improved SIMD test data to use all bits
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commitdiff
2017-08-28
Berk Hess
Avoid bonded forces loops/timers on inputs with no...
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commitdiff
2017-08-25
Mark Abraham
Fix flat-bottomed position restraints with multiple...
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commitdiff
2017-08-23
Mark Abraham
Stopped checkpoint influencing parallelism setup
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commitdiff
2017-08-22
Mark Abraham
Run GPU detection even for mdrun -nb cpu
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commitdiff
2017-08-22
Mark Abraham
Fixed thread-MPI with non-default -npme
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commitdiff
2017-08-22
Mark Abraham
Fix missing declaration of GMX_UNUSED_VALUE
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commitdiff
2017-08-22
Aleksei Iupinov
Separate PME spread and gather wallcycle counters
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commitdiff
2017-08-22
Berk Hess
Enable dynamic pair list pruning
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commitdiff
2017-08-22
Mark Abraham
Merge branch release-2016
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commitdiff
2017-08-21
Teemu Murtola
Simple union-find structure
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commitdiff
2017-08-21
Mark Abraham
Moved increase_nstlist() to nbnxn_tuning.h
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commitdiff
2017-08-21
Aleksei Iupinov
PME solving tests
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commitdiff
2017-08-21
Mark Abraham
Fix compilation issues with ARM SIMD
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commitdiff
2017-08-21
Szilárd Páll
Add OpenCL pruning kernels and launch/timing logic
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commitdiff
2017-08-18
Vedran Miletić
Improve the "files not present" error message
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commitdiff
2017-08-18
Szilárd Páll
Add CUDA pruning kernels and launch/timing logic
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commitdiff
2017-08-18
Berk Hess
Add CPU reference and SIMD pruning kernels
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commitdiff
2017-08-17
Aleksei Iupinov
Merge "Merge branch release-5-1 into release-2016"...
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commitdiff
2017-08-17
Mark Abraham
Replace consistency checking with assertion
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commitdiff
2017-08-16
Berk Hess
Add dynamic pair-list pruning framework
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commitdiff
2017-08-16
Berk Hess
Clean up nbnxn cluster pair addition code
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commitdiff
2017-08-16
Mark Abraham
Parse user-supplied GPU task assignment only when needed
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commitdiff
2017-08-16
Mark Abraham
Remove duplicate GPU non-usage hint
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commitdiff
2017-08-16
Mark Abraham
Moved logging functionality into GPU usage report
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commitdiff
2017-08-15
Berk Hess
Add OpenMP for orientation restraints
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commitdiff
2017-08-15
Berk Hess
Use graph with orientation restraints
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commitdiff
2017-08-15
David van der Spoel
Worked around missing OpenMP implementation in orires.
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commitdiff
2017-08-15
Mark Abraham
Merge branch release-5-1 into release-2016
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commitdiff
2017-08-15
Jiri Kraus
CUDA 9/Volta support for the nonbonded module
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commitdiff
2017-08-15
Mark Abraham
Fix value of Ewald shift
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commitdiff
2017-08-12
Berk Hess
Remove loop over all atoms in init_mdatoms
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commitdiff
2017-08-10
Mark Abraham
Clarify data flow in GPU task assignment
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commitdiff
2017-08-09
Roland Schulz
Use table Ewald for Skylake
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commitdiff
2017-08-07
Mark Abraham
Fix include dependency for getenv
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commitdiff
2017-08-07
Mark Abraham
Simplified handling of GPU device IDs
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