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Merge branch release-2021 into master
2021-02-12
Mark Abraham
Merge branch release-2021 into master
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2021-02-12
Mark Abraham
Improve CUDA codegen flags
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2021-02-09
Mark Abraham
Remove tree-reduce algorithm
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2021-02-06
Mark Abraham
Add style code for function static variables
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2021-02-05
Mark Abraham
Ensure GoogleTest builds properly
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2021-02-05
Mark Abraham
Remove VMX SIMD
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2021-02-04
Mark Abraham
Define M_PI when it is not defined
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2021-02-04
Mark Abraham
Remove support for ARMv7 and NEON
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2021-02-04
Mark Abraham
Fix refactoring issue
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2021-02-04
Mark Abraham
Ensure no UB in writing forces
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2021-02-03
Mark Abraham
Fix handling of tip4p in pdb2gmx
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2021-02-03
Mark Abraham
Fix test of not_null
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2021-02-03
Mark Abraham
Remove support for Intel classic compiler
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2021-02-02
Mark Abraham
Remove support for Fujitsu Sparc64 HPC-ACE
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2021-02-02
Mark Abraham
Fix compiler-version checks for C++17 requirements
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2021-02-01
Mark Abraham
Remove x86 MIC support
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2021-02-01
Mark Abraham
Add necessary include
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2021-02-01
Mark Abraham
Replace gmx::Mutex with std::mutex
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2021-01-31
Mark Abraham
Require MPI 2.0
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2021-01-29
Mark Abraham
Remove PrivateImplPointer in favour of std::unique_ptr
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2021-01-29
Mark Abraham
Merge branch release-2021
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2021-01-27
Mark Abraham
Test python 3.9.1
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2021-01-26
Mark Abraham
Fix default for xpm2gmx tick-mark spacings
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2021-01-26
Mark Abraham
Stop installing NB-LIB argon-forces-integration binary
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2021-01-25
Mark Abraham
Use ctest better to run NB-LIB sample code as a test
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2021-01-25
Mark Abraham
Log progress from gmx msd better
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2021-01-21
Mark Abraham
Ensure residue name used by pdb2gmx matches rtp name
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2021-01-21
Mark Abraham
Suggest a workaround for pulling with -deffnm
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2021-01-20
Mark Abraham
Describe the configured precision correctly for mdrun
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2021-01-20
Mark Abraham
Fix PaddedVector move constructor
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2021-01-20
Mark Abraham
Report hwloc 1.x deprecation only when found
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2021-01-19
Mark Abraham
Deprecate mdrun -deffnm
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2021-01-11
Mark Abraham
Remove mdrun-only build configuration
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2020-12-23
Mark Abraham
Deprecate .pdo file reading
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2020-12-18
Mark Abraham
Merge branch release-2021
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2020-12-17
Mark Abraham
Update CI image to OneAPI 2021.1.1, add ICC tests.
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2020-12-15
Mark Abraham
Update deprecation statuses
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2020-12-09
Mark Abraham
Fix compilation and tests with icc 19.1.2
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2020-12-04
Mark Abraham
Fix mdrun-only build
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2020-11-24
Mark Abraham
Stop GoogleTest requiring ancient CMake minimum versions
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2020-11-10
Mark Abraham
Add move operations to GpuHaloExchange
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2020-11-05
Mark Abraham
Stop showing wrong README on GitHub front page
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2020-11-05
Mark Abraham
Improve issues with CUDA interacting with std flags
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2020-11-04
Mark Abraham
Fix use of config.h in halo exchange tests
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2020-11-04
Mark Abraham
Remove logging from hardware detection
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2020-10-23
Mark Abraham
Merge branch release-2021
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2020-10-22
Mark Abraham
Compile host code with c++14 where needed
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2020-10-22
Mark Abraham
Suppress warnings from clang with nvcc more widely
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2020-10-21
Mark Abraham
Fix C++ language flag propagation to nvcc
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2020-10-16
Mark Abraham
Fixes for clang 11
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2020-10-14
Mark Abraham
Fix compilation with MSVC
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2020-10-14
Mark Abraham
Fix string interpolation error
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2020-10-14
Mark Abraham
Fix bonded tests
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2020-10-07
Mark Abraham
Update to oneAPI beta09
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2020-10-02
Mark Abraham
Cleaned up CUDA compilation
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2020-10-02
Mark Abraham
Update GoogleTest to v1.8.1
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2020-09-30
Mark Abraham
Fix warnings issued by clang with nvcc
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2020-09-28
Mark Abraham
Fix check for BitScanReverse64
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2020-09-25
Mark Abraham
Ensure the modular simulator runs only when it should
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2020-09-23
Mark Abraham
Report name of missing OpenCL kernels
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2020-09-23
Mark Abraham
Permit comparison of only first frames
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2020-09-22
Mark Abraham
Split mdrun-test
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2020-09-21
Mark Abraham
Wrong logic was used
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2020-09-16
Mark Abraham
Activate AMD OpenCL build in release matrix
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2020-09-12
Mark Abraham
Fix GPU device info broadcast with MPI
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2020-08-26
Mark Abraham
Permit build with CUDA 11.0
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2020-08-17
Mark Abraham
Allow simpler use of scripted container builds
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2020-08-17
Mark Abraham
Restore use of CUDA 11.0 in CI
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2020-08-17
Mark Abraham
Build fewer unnecessary SIMD kernels in CI
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2020-08-17
Mark Abraham
Support oneAPI in gitlab CI
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2020-08-17
Mark Abraham
Stopped using images in biophysics Docker repository
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2020-08-17
Mark Abraham
Avoid builds with RelWithDebInfo
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2020-08-17
Mark Abraham
Fix isHostMemoryPinned for changes in CUDA 11.0
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2020-08-12
Mark Abraham
Revert to CUDA 10 image for CI
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2020-08-08
Mark Abraham
Fix typo in docs
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2020-08-07
Mark Abraham
Fix release build warning
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2020-08-06
Mark Abraham
Keep all the infra and the user happy
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2020-08-06
Mark Abraham
Update minimum tested CUDA to 11.0
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2020-07-31
Mark Abraham
Move code to prepare for multisim class
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2020-07-31
Mark Abraham
Release configs were using a wrong build type
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2020-07-31
Mark Abraham
Release configs were using a wrong build type
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2020-07-27
Mark Abraham
Fix warnings in release builds
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2020-07-27
Mark Abraham
Fix RDTSCP handling
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2020-07-15
Mark Abraham
Divide default communicator from DD communicators
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2020-07-08
Mark Abraham
Fix issues found with clang-tidy
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2020-06-25
Mark Abraham
Restored the comment
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2020-06-23
Mark Abraham
WIP: Finish removing compile_cpp_as_cuda
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2020-06-01
Mark Abraham
Fix atomics configure test
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2020-05-29
Mark Abraham
Make Cygwin build work
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2020-04-30
Mark Abraham
Remove bundled FindCUDA.cmake
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2020-04-30
Mark Abraham
Fix compiler flag reporting
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2020-04-29
Mark Abraham
Update cmake version for docs container
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2020-04-29
Mark Abraham
Baseline commit
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2020-04-29
Mark Abraham
Fixed several clang-tidy issues
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2020-04-27
Mark Abraham
Improved some logic in do_force
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2020-04-25
Mark Abraham
Move configuration of global headers
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2020-04-23
Mark Abraham
Mark HWLOC cmake cache variable as advanced
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2020-04-23
Mark Abraham
Fix warnings for no-mpi build
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2020-04-21
Mark Abraham
Fix warnings with clang 9
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2020-04-16
Mark Abraham
Introduce GMX_USE_SIMD_KERNELS cmake option
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