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alexxy/gromacs.git
2017-12-04
Berk Hess
Merge "Merge branch release-2016 into release-2018...
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2017-12-04
Mark Abraham
Fix free_gpu
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2017-12-04
Berk Hess
Fixed initial temperature reporting
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2017-12-04
Mark Abraham
Fix unused variables in CPU pruning kernels
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2017-12-04
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-04
Berk Hess
Update mdrun signal help text
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2017-12-04
Berk Hess
Only stop at nstlist steps with -reprod
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2017-12-04
Erik Lindahl
Fix compilation issues for AVX-512
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2017-12-03
Berk Hess
Clear vsite velocities for simple integrators
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2017-12-03
Mark Abraham
Fix fft5d pinning
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2017-12-03
Berk Hess
Tighten B-spline moduli single precision test tolerance...
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2017-12-02
Berk Hess
Avoid assertion failure in AWH
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2017-11-30
Viveca Lindahl
Correct AWH input file name in documentation
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2017-11-29
Berk Hess
Change the GPU SMT cut-off to quadratic
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2017-11-28
Erik Lindahl
Fix AVX-512 SIMD test for C
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2017-11-28
Mark Abraham
GROMACS 2018 first beta release
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2017-11-28
Berk Hess
Update documention of Nose-Hoover output
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2017-11-28
Berk Hess
Refactor nbnxn exclusion setting
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2017-11-28
Berk Hess
Extend grompp missing energy term message
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2017-11-28
Aleksei Iupinov
Replace of pmeGPU variable name with pmeGpu
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2017-11-28
Szilárd Páll
Separate local GPU NB wait from emulation launch
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2017-11-28
Szilárd Páll
Refactor GPU rolling prune launch
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2017-11-28
Erik Lindahl
Improve status messages for SIMD checks
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2017-11-27
Roland Schulz
Fix bugs introduced in c4cd996
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2017-11-27
Szilárd Páll
Time FFT/gather in mixed mode
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2017-11-27
Aleksei Iupinov
Do not force separate PME rank to recompute reciprocal...
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2017-11-27
Erik Lindahl
Test more AVX-512F instructions before enabling support
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2017-11-27
Aleksei Iupinov
Disable failing separate PME rank tests
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2017-11-27
Aleksei Iupinov
Add tests for PME tuning and fix mixed PME mode with...
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2017-11-27
Berk Hess
Enable auto thread pinning with thread limiting
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2017-11-27
Paul Bauer
Add GPU task information to user-guide
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2017-11-27
Berk Hess
Fix PME GPU with walls
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2017-11-25
Berk Hess
Fix compiler warning without MPI
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2017-11-24
Aleksei Iupinov
Destroy PME GPU context
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2017-11-24
Aleksei Iupinov
Enable separate PME GPU rank
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2017-11-24
Aleksei Iupinov
Do not call mixed CPU+GPU PME mode "Hybrid"
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2017-11-24
Aleksei Iupinov
Activate mixed mode of PME on GPU
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2017-11-24
Berk Hess
Disabled CUDA timings
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2017-11-24
Szilárd Páll
Add GPU sharing post-submit config
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2017-11-24
Mark Abraham
Update developer guide
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2017-11-24
Mark Abraham
Activate PME on GPUs
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2017-11-24
Aleksei Iupinov
Remove outdated (already implemented) pinning TODO
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2017-11-24
Berk Hess
Speed up nbnxn buffer clearing
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2017-11-24
Mark Abraham
Separate management of GPU contexts from modules
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2017-11-24
Erik Lindahl
Detect AVX-512 FMA units to choose best SIMD
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2017-11-24
Mark Abraham
Add PME integration test
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2017-11-24
Mark Abraham
Extend task assignment code
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2017-11-24
Aleksei Iupinov
Mention gmx_install_headers() in the developer manual
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2017-11-24
Aleksei Iupinov
Make FFT real-space grid use CUDA pinning for mixed...
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2017-11-24
Berk Hess
Limit SMT with PME on GPU
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2017-11-24
Aleksei Iupinov
Pin coordinates, forces and charges for PME on GPU
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2017-11-23
Berk Hess
Update note in manual on SD
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2017-11-23
Berk Hess
Correct PME GPU timing naming
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2017-11-23
Szilárd Páll
Move GPU FFT/gather launch after GPU nonbondeds
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2017-11-22
Pascal Merz
Proof of concept: Physical validation suite
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2017-11-22
Viveca Lindahl
Fixed typo and adds corrects units in the friction...
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2017-11-22
Viveca Lindahl
Added friction tensor to AWH manual section
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2017-11-21
Mark Abraham
Use much less PaddedRVecVector and more ArrayRef of...
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2017-11-21
Aleksei Iupinov
Fix CUDA release build warning
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2017-11-21
Aleksei Iupinov
Fix pinned memory status checker tests
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2017-11-21
Erik Lindahl
Separate SIMD flag detection from management
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2017-11-21
Mark Abraham
Support pinning in HostAllocator
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2017-11-21
Viveca Lindahl
Add force correlation to AWH module
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2017-11-21
Paul Bauer
First general additions to the documentation
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2017-11-20
Viveca Lindahl
Add reading and writing to AWH module
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2017-11-20
Berk Hess
Prevent PME tuning excessive grid scaling
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2017-11-20
Mark Abraham
Fix nightly matrix config
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2017-11-19
Berk Hess
Add SIMD for AWH
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2017-11-19
Viveca Lindahl
Add AWH section to manual.
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2017-11-19
Viveca Lindahl
Add AWH biasing module + tests
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2017-11-19
Mark Abraham
Fix FindCUDA.cmake for -Wundef
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2017-11-18
Magnus Lundborg
Added Magnus Lundborg as contributor in the manual.
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2017-11-18
Aleksei Iupinov
Asynchronous CUDA transfers are asserted to always...
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2017-11-17
Mark Abraham
Use HostAllocationPolicy for chargeA
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2017-11-17
Mark Abraham
Add checking function for whether a buffer is pinned
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2017-11-17
Mark Abraham
Improve handling of PME GPU force buffer
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2017-11-17
Aleksei Iupinov
Make gpu_utils-test build with GMX_CLANG_CUDA
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2017-11-16
Berk Hess
Also print 1x1 pair-list setup to log
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2017-11-15
Aleksei Iupinov
Rename and expose "generic" GPU memory transfer functions
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2017-11-12
Erik Lindahl
Only issue FFT warning messages on changes
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2017-11-10
Roland Schulz
PME-gather: 4xN SIMD
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2017-11-10
Mark Abraham
Import cmake Modules/FindCUDA.cmake
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2017-11-10
Berk Hess
Fix genion charge summation accuracy
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2017-11-10
Roland Schulz
Rename load1DualHsimd to loadU1DualHsimd
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2017-11-10
Roland Schulz
AVX: Improve load1DualHsimd
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2017-11-10
Roland Schulz
Revert "Use -mavx2 -mfma instead of -march with AVX2"
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2017-11-09
Aleksei Iupinov
Rename synchronous GPU transfer functions to match...
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2017-11-09
Mark Abraham
Prepared t_mdatoms for using vector
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2017-11-09
Mark Abraham
Introduce HostAllocationPolicy
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2017-11-09
Roland Schulz
ICC should use ZMM if code anyhow uses ZMM
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2017-11-08
Roland Schulz
Fix scalar blend
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2017-11-08
Magnus Lundborg
Update to TNG v 1.8.1
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2017-11-07
Szilárd Páll
Use -mavx2 -mfma instead of -march with AVX2
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2017-11-07
Mark Abraham
Reform gmx_pme_pp alloc and use vector
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2017-11-07
Mark Abraham
Introduce gmxopencl.h
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2017-11-07
Szilárd Páll
Merge common nbnxn CUDA/OpenCL GPU wait code-paths
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2017-11-07
Mark Abraham
Test clang on ARM in nightly matrix
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2017-11-07
Szilárd Páll
Add wallcycle timer for the PME GPU F reduction
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2017-11-07
Szilárd Páll
Split off nbnxn GPU timing and staging reduction
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2017-11-07
Mark Abraham
Improve PME includes
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