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Fix PME run mode without PME
[alexxy/gromacs.git]
/
src
/
2020-01-16
Szilárd Páll
Fix PME run mode without PME
tree
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commitdiff
2020-01-16
Paul Bauer
Fix nightly build failure on Gitlab
tree
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commitdiff
2020-01-15
Berk Hess
Fix multisim with parallel simulation
tree
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commitdiff
2020-01-13
Artem Zhmurov
Report if update is running on the GPU or on the CPU
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
Roland Schulz
Workaround for ICC 19u5 and 20initial
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commitdiff
2020-01-01
Erik Lindahl
Add link to paper explaining GROMOS twin-range issues.
tree
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commitdiff
2019-12-31
Mark Abraham
Avoid 386 O3 codegen bug even more
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commitdiff
2019-12-31
Artem Zhmurov
Inform user why forcing GPU update is not possible
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commitdiff
2019-12-31
Artem Zhmurov
Fix gpuupdate matrix
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commitdiff
2019-12-30
Mark Abraham
Tests that verify serializer behaviours
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commitdiff
2019-12-30
Mark Abraham
Remove use of tuple in LINCS code for GPU implementation
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commitdiff
2019-12-29
Erik Lindahl
Write TPR body as opaque XDR data in big-endian format
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commitdiff
2019-12-28
Artem Zhmurov
Change the behavior of the GPU update UI
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commitdiff
2019-12-28
Mark Abraham
Merge "Merge origin/release-2019 into release-2020...
tree
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commitdiff
2019-12-27
Artem Zhmurov
Add a note to the log file when -update gpu was set...
tree
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commitdiff
2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
tree
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commitdiff
2019-12-27
Artem Zhmurov
Clean bad auto-format in decidegpuusage doxygen comments
tree
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commitdiff
2019-12-23
Paul Bauer
Revert "Fix that tests intended for multiple ranks...
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commitdiff
2019-12-20
Christian Blau
Remove problematic output of gmx angle
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commitdiff
2019-12-20
Szilárd Páll
Enable buffer ops when GMX_GPU_DD_COMMS is set
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commitdiff
2019-12-19
Alan Gray
Fix PME tuning issue when PME-PP communications are...
tree
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commitdiff
2019-12-19
Szilárd Páll
PP-PME load balancing improvements
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commitdiff
2019-12-19
Berk Hess
Fix mdrun appending invalidating energy files
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commitdiff
2019-12-18
Alan Gray
Fix conditional on assertion for combining GPU Update...
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commitdiff
2019-12-18
Szilárd Páll
Allow x D2H to overlap with GPU force compute
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commitdiff
2019-12-18
Berk Hess
Change grompp decoupling SD warning to note
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commitdiff
2019-12-17
Berk Hess
Add note for COM removal with position restraints
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commitdiff
2019-12-17
Artem Zhmurov
Clean-up buffer-ops CUDA kernels
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commitdiff
2019-12-17
Paul Bauer
Test parallel mpi only with openmp
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commitdiff
2019-12-17
Szilárd Páll
Comment the use of waitCoordinatesCopiedToDevice
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commitdiff
2019-12-17
Paul Bauer
Fix compiler warning about extra ;
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commitdiff
2019-12-17
Szilárd Páll
Add wallcycle counting to StatePropagatorDataGpu
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commitdiff
2019-12-17
Paul Bauer
Fix formatting error
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commitdiff
2019-12-17
Mark Abraham
Fix that tests intended for multiple ranks run that way
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commitdiff
2019-12-17
Pascal Merz
Fix exact continuation modular simulator
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commitdiff
2019-12-16
Szilárd Páll
Fix the GPU bonded stream with 1 PP + 1 PME rank
tree
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commitdiff
2019-12-16
Paul Bauer
Fix torsion angle calculation
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commitdiff
2019-12-15
Christian Blau
Fix densityfitting stalling and energies
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commitdiff
2019-12-14
Mark Abraham
Simplify gmxapi RPATH handling
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commitdiff
2019-12-13
Paul Bauer
Check for using correct hwloc headers and runtime
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commitdiff
2019-12-13
Artem Zhmurov
Clean up outdated comments in md.cpp
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commitdiff
2019-12-12
Pascal Merz
Test for expected output files
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commitdiff
2019-12-12
Pascal Merz
Fix final configuration writing for modular simulator
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commitdiff
2019-12-12
Szilárd Páll
Allow overlapping CPU force H2D with compute
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commitdiff
2019-12-12
Christian Blau
Densityfitting - enforce similarity increase with adapt...
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commitdiff
2019-12-12
Artem Zhmurov
Allow using GPU update with DD and update groups
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commitdiff
2019-12-11
Artem Zhmurov
Enable most of the pulling flavors with GPU update
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commitdiff
2019-12-11
Mark Abraham
Document DOMAINDECOMP(cr) correctly
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commitdiff
2019-12-10
Mark Abraham
Simplify gmxapi RPATH handling
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commitdiff
2019-12-10
Artem Zhmurov
Set GPU update to false in case of a rerun
tree
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commitdiff
2019-12-07
M. Eric Irrgang
Finalize gmxapi 0.1
tree
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commitdiff
2019-12-06
Mark Abraham
Avoid 386 O3 codegen bug
tree
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commitdiff
2019-12-06
Artem Zhmurov
Pass array ref instead of casting to basic array in...
tree
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commitdiff
2019-12-06
Christian Blau
Change arbitrary units to counts in RMSD distance distr...
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commitdiff
2019-12-06
Mark Abraham
Provide more feedback when listed forces tests fail
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commitdiff
2019-12-05
Christian Blau
Relax cross-correlation test precision
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commitdiff
2019-12-04
Mark Abraham
Removed unnecessary link_directories command for gtest
tree
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commitdiff
2019-12-04
Christian Blau
Remove cutoff-scheme group from default mdout.mdp output
tree
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commitdiff
2019-12-03
Paul Bauer
Revert "Enable GPU update with DD when GPU comm feature...
tree
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commitdiff
2019-12-03
Paul Bauer
Fix nightly build by correctly defining several
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commitdiff
2019-12-03
Alan Gray
Enable GPU update with DD when GPU comm features are...
tree
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commitdiff
2019-12-02
Paul Bauer
Set update to run on GPU by default if possible
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commitdiff
2019-12-02
Jonathan Vincent
Heuristics for switching between CUDA spread/gather...
tree
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commitdiff
2019-12-02
Berk Hess
Add check for coupled constraints for CUDA update
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commitdiff
2019-12-02
Berk Hess
Extract LINCS CUDA helper functions
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commitdiff
2019-12-02
Christian Blau
Relax test tolerance for cross correlation measure...
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commitdiff
2019-12-01
Mark Abraham
Further improve taskassignment exception handling
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commitdiff
2019-11-29
Berk Hess
Merge "Merge branch release-2019 into release-2020...
tree
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commitdiff
2019-11-29
Paul Bauer
Fix unaligned access with AVX512
tree
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commitdiff
2019-11-29
Paul Bauer
Fix build error without thread or regular mpi
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commitdiff
2019-11-29
Artem Zhmurov
Print OpenCL error info in case of failed assertion...
tree
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commitdiff
2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
tree
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commitdiff
2019-11-29
Artem Zhmurov
Make Leap-Frog CUDA kernel selection safer
tree
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commitdiff
2019-11-29
Artem Zhmurov
Rename some variables in GPU Update
tree
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commitdiff
2019-11-28
Paul Bauer
Check for using correct hwloc headers and runtime
tree
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commitdiff
2019-11-28
Artem Zhmurov
Clear device force buffer if it was reallocated
tree
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commitdiff
2019-11-28
Artem Zhmurov
Fix pressure coupling with GPU update
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commitdiff
2019-11-28
Paul Bauer
Fix postsubmit
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commitdiff
2019-11-28
Berk Hess
Remove assertion failure in AWH without initial stage
tree
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commitdiff
2019-11-28
Berk Hess
Fix bug with GPU pressure scaling at non T-scaling...
tree
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commitdiff
2019-11-28
Christian Blau
Fix check-pointing for density guided simulations
tree
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commitdiff
2019-11-27
Artem Zhmurov
Combine two booleans in md loop
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commitdiff
2019-11-27
Mark Abraham
Disable GPU PME-PP communication with mdrun -pmefft cpu
tree
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commitdiff
2019-11-27
Artem Zhmurov
Add method for coordinates scaling into GPU update...
tree
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commitdiff
2019-11-27
Alan Gray
Event-based Dependency for GPU Force Halo Exchange
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commitdiff
2019-11-26
Mark Abraham
Improve handling of task-assignment exceptions
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commitdiff
2019-11-26
Mark Abraham
Relax tolerance for bd tests
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commitdiff
2019-11-26
Alan Gray
Bug fix for nonlocal D2H coordinate transfer synchroniz...
tree
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commitdiff
2019-11-26
Paul Bauer
Fix unused variable warning in ewald code
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commitdiff
2019-11-26
Berk Hess
Fix issues with AWH with periodic pulling
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commitdiff
2019-11-25
Alan Gray
Fix race condition in GPU X halo exchange with GPU...
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commitdiff
2019-11-25
Christian Blau
Fix duplicate CONNECT records in pdb files
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commitdiff
2019-11-25
Artem Zhmurov
Use same matrix for Parrinello-Rahman and Berendsen...
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commitdiff
2019-11-25
Christian Blau
Read mrc density map format with all endianesses.
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commitdiff
2019-11-25
Christian Blau
Check mrc header for sanity
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commitdiff
2019-11-25
Artem Zhmurov
Fix index mapping issue with LINCS on GPU
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commitdiff
2019-11-24
Christian Blau
InMemorySerializer with endianess swap.
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commitdiff
2019-11-23
Artem Zhmurov
New cool quote
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commitdiff
2019-11-21
Mark Abraham
New cool quote
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