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Merge branch 'release-2018'
2018-02-27
Aleksei Iupinov
Merge branch 'release-2018'
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2018-02-20
Aleksei Iupinov
Remove unused OpenCL debug buffer
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2018-02-16
Aleksei Iupinov
Fix PME for large systems with Fermi GPUs
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2018-02-15
Aleksei Iupinov
Add the missing comma in the quote
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2018-02-13
Aleksei Iupinov
Move GPU traits into separate headers
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2018-02-12
Aleksei Iupinov
Fix the include guard
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2018-02-12
Mark Abraham
Remove commrec from hardware detection
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2018-02-09
Aleksei Iupinov
Revert "Enable debug FP exceptions without TPI, not...
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2018-02-08
Berk Hess
Use SIMD bondeds without perturbed interactions
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2018-02-08
Aleksei Iupinov
Always run the essential dynamics tests
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2018-02-08
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-02-06
Aleksei Iupinov
Remove unnecessary includes from domdec.h
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2018-02-06
Aleksei Iupinov
Zero unused values to silence the warning
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2018-02-06
Mark Abraham
Use isfinite unambiguously
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2018-02-05
Aleksei Iupinov
Make ndx files optional in SimulationRunner
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2018-02-05
Aleksei Iupinov
Remove mdpInputFileName_ from SimulationRunner, per...
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2018-02-02
Aleksei Iupinov
Fix input MDP contents for swap and IMD tests
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2018-02-01
Aleksei Iupinov
Check for GTEST_IS_THREADSAFE being defined
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2018-01-30
Mark Abraham
Update GoogleTest to 1.8.0
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2018-01-30
Berk Hess
Removed unused flag PCA_CAN_READ_NODE
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2018-01-24
Aleksei Iupinov
Remove unused fields per TODO
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2018-01-23
Aleksei Iupinov
Test the mixed mode PME with walls and box scaling
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2018-01-19
Aleksei Iupinov
Move the temporary file MPI workaround into the base...
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2018-01-19
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-01-18
Mark Abraham
Port thread-MPI to compile as C++
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2018-01-17
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-01-16
Aleksei Iupinov
Always write the input MDP file for testing just before...
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2018-01-11
Aleksei Iupinov
Move OctaneSandwich.mdp and spc2-IMD.mdp into strings
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2018-01-11
Aleksei Iupinov
Remove unused alanine_vsite.mdp
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2018-01-11
Mark Abraham
Remove contrib directory
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2018-01-03
Erik Lindahl
Remove duplications in GMXLIB search paths
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2017-12-27
Mark Abraham
Silence POWER8 compiler warnings
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2017-12-21
Mark Abraham
Version 5.1.5
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2017-12-20
Aleksei Iupinov
Set GMX_GPU_AUTO to FALSE with GMX_GPU defined
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2017-12-11
Mark Abraham
Consume any error produced during GPU detection
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2017-12-08
Berk Hess
Add Viveca Lindahl as contributor
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2017-12-03
Berk Hess
Tighten B-spline moduli single precision test tolerance...
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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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2017-11-27
Aleksei Iupinov
Add tests for PME tuning and fix mixed PME mode with...
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2017-11-24
Aleksei Iupinov
Destroy PME GPU context
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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
Berk Hess
Disabled CUDA timings
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2017-11-24
Mark Abraham
Separate management of GPU contexts from modules
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2017-11-23
Szilárd Páll
Move GPU FFT/gather launch after GPU nonbondeds
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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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2017-11-20
Berk Hess
Prevent PME tuning excessive grid scaling
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2017-11-19
Mark Abraham
Fix FindCUDA.cmake for -Wundef
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2017-11-17
Aleksei Iupinov
Make gpu_utils-test build with GMX_CLANG_CUDA
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2017-10-31
Mark Abraham
Update treatment of GPU compatibility data structure
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2017-10-31
Szilárd Páll
Fix nstlist increase warning print
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2017-10-30
Aleksei Iupinov
Use new/delete for gmx_pme_t
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2017-10-30
Aleksei Iupinov
Simplify PME data handling in runner
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2017-10-29
Aleksei Iupinov
Make PME tuning logic more readable
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2017-10-27
Aleksei Iupinov
Replace a few asserts with GMX_ASSERT's
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2017-10-27
Aleksei Iupinov
Remove defunct PME initialization error code return
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2017-10-26
Mark Abraham
Make release matrix work again
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2017-10-24
Aleksei Iupinov
Remove duplicate/outdated function declaration
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2017-10-23
Aleksei Iupinov
Correct the page allocator description
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2017-10-23
Szilárd Páll
Eliminate some OCL/CUDA code code duplication
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2017-10-22
Aleksei Iupinov
Change PME GPU gather reduction argument from boolean...
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2017-10-21
Aleksei Iupinov
Add calls to the PME GPU stages
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2017-10-19
Szilárd Páll
Remove unised OpenCL debugging helpers
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2017-10-12
Aleksei Iupinov
Remove useless extern CUDA texture reference declarations...
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2017-10-11
Aleksei Iupinov
CUDA 9/Volta support for PME
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2017-10-11
Aleksei Iupinov
Drop NB_ from GMX_CUDA_NB_SINGLE_COMPILATION_UNIT cmake...
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2017-10-09
Aleksei Iupinov
Remove some unnecessary includes from PME
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2017-10-04
Aleksei Iupinov
Remove GPU timing functions superseded by GpuRegionTimer
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2017-10-03
Szilárd Páll
Move Ewald splitting-related code to ewald-utils
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2017-10-03
Aleksei Iupinov
Bring CUDA texture getters documentation up-to-date
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2017-10-03
Aleksei Iupinov
Add WinAPI page size query for allocator purposes
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2017-09-22
Aleksei Iupinov
Template the CUDA texture setup code on raw value type T
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2017-09-21
Aleksei Iupinov
Eliminate unused Coulomb correction table size coulomb_tab_size
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2017-09-21
Aleksei Iupinov
Eliminate duplicate CUDA texture setup code
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2017-09-19
Roland Schulz
ICC: Disable include path warning
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2017-09-19
Mark Abraham
Update testing matrices to test with (latest) icc-18
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2017-09-12
Aleksei Iupinov
Prevent reference XML reader segfault on nullptr error...
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2017-09-12
Berk Hess
Fix exception in SIMD LJ PME solve
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2017-09-08
Roland Schulz
Fix compiler warning
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2017-09-04
Aleksei Iupinov
Merge "Merge branch release-5-1 into release-2016"...
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2017-08-31
Aleksei Iupinov
Bring back space lost in commit e43e83bf
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2017-08-29
Aleksei Iupinov
Allow passing optional width argument into CUDA shuffle...
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2017-08-28
Berk Hess
Avoid bonded forces loops/timers on inputs with no...
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2017-08-21
Aleksei Iupinov
PME solving tests
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2017-08-17
Aleksei Iupinov
Merge "Merge branch release-5-1 into release-2016"...
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2017-07-06
Mark Abraham
Simplify gmx_gpu_opt_t
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2017-07-03
Berk Hess
Remove gmx_constexpr
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2017-06-30
Aleksei Iupinov
Remove outdated cmake nvcc logic
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2017-06-30
M. Eric Irrgang
Mark unmodified input parameter as const.
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2017-06-07
Vedran Miletić
Expand Performance section of the user guide
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2017-06-07
Szilárd Páll
Suppress sm_2x deprecation warning with CUDA 8.0
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2017-04-18
Berk Hess
Suppress two compiler warnings
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2017-04-06
Teemu Murtola
Fix memory access issues in gmx solvate
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2017-04-06
Teemu Murtola
Consistent naming for gmxana tests
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2017-04-04
Teemu Murtola
Utility functions for formatting string values
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2017-03-29
Mark Abraham
Fix parameter description for dihedral_restraints
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2017-03-29
Szilárd Páll
Add CUDA util function for constant loads
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2017-03-25
Szilárd Páll
Conditional tweak in the nonbonded GPU kernels
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