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Introduce intermediate variable so that compiler will not complain
2020-10-22
Artem Zhmurov
Introduce intermediate variable so that compiler will...
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2020-10-22
Mark Abraham
Compile host code with c++14 where needed
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2020-10-22
Szilárd Páll
Add missing GPU force reduction cycle counting
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2020-10-21
Mark Abraham
Fix C++ language flag propagation to nvcc
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2020-10-18
Paul Bauer
Enable MSVC and MacOSX testing on Github
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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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2020-10-12
Gilles Gouaillardet
Fix nblib flags
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2020-10-12
Artem Zhmurov
Fix the seeding of PRNG when it is used instead of RG
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2020-10-09
Magnus Lundborg
AWH: Remove random term from FEP tests
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2020-10-08
M. Eric Irrgang
Clarify the GMX_BUILD_MDRUN_ONLY full testing instructions.
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2020-10-08
Andrey Alekseenko
Activate SYCL build on CI
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2020-10-07
Mark Abraham
Update to oneAPI beta09
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2020-10-07
Andrey Alekseenko
Make LeapFrogGpu less tied to CUDA
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2020-10-02
Alan Gray
Use workload data structures for GPU halo exchange...
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2020-10-01
Paul Bauer
Break up MPI tests
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2020-09-30
Paul Bauer
Add new GROMACS logo and use it in the manual.
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2020-09-29
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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2020-09-29
M. Eric Irrgang
Clarifications for ResourceAssignment interface.
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2020-09-29
M. Eric Irrgang
Support ResourceAssignment interface for tMPI library...
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2020-09-29
M. Eric Irrgang
Allow MPI-enabled clients to provide the library communicator.
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2020-09-29
M. Eric Irrgang
Use MpiContextManager to provide MPI communicator.
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2020-09-29
M. Eric Irrgang
Relocate MpiContextManager.
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2020-09-29
M. Eric Irrgang
Interface updates allowing client to provide MPI communicator.
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2020-09-28
Mark Abraham
Fix check for BitScanReverse64
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2020-09-28
Berk Hess
Fix dispersion correction table generation
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2020-09-25
Andrey Alekseenko
Fix #3668
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2020-09-25
Pascal Merz
Replace FramesToCompare enum by MaxNumFrames
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2020-09-25
Mark Abraham
Ensure the modular simulator runs only when it should
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2020-09-24
Szilárd Páll
Improve OpenCL log/error reporting
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2020-09-23
Andrey Alekseenko
Fix false-positives in checkDeviceBuffer for OpenCL
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2020-09-23
Pascal Merz
Implement Berendsen thermostat for modular simulator
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2020-09-22
Mark Abraham
Split mdrun-test
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2020-09-22
Andrey Alekseenko
Draft: Fix compilation
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2020-09-21
Paul Bauer
Fix script building all CI containers and add gcovr
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2020-09-21
Artem Zhmurov
Move the message to the deprEcation-policy file
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2020-09-18
Pascal Merz
Refactor v-rescale thermostat to allow for other algorithms
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2020-09-18
M. Eric Irrgang
Improve naming and docs.
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2020-09-17
Berk Hess
Move bNonbonded flag from t_forcerec to SimulationWorkload
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2020-09-17
Gilles Gouaillardet
hardware: only check RDTSCP on x86 platforms
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2020-09-15
Berk Hess
Fix task assignment with multiruns
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2020-09-14
Artem Zhmurov
Use common device context header for OpenCL
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2020-09-12
Mark Abraham
Fix GPU device info broadcast with MPI
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2020-09-11
Paul Bauer
Force use of Python3 in Doxygen CMakeFiles
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2020-09-07
Paul Bauer
Fix output string for GPU support
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2020-09-03
Alan Gray
Fix bug in Lincs GPU setup
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2020-08-28
Berk Hess
Add SIMD version of harmonic bonds
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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
Support oneAPI in gitlab CI
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2020-08-17
Paul Bauer
Reduce artifact size
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2020-08-14
Berk Hess
Add SIMD bonded tests and improve SIMD angles()
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2020-08-13
Erik Lindahl
CMake SYCL & Intel OpenMP handling
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2020-08-12
Mark Abraham
Revert to CUDA 10 image for CI
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2020-08-12
Berk Hess
Fix virtual site vsiten indexing bug
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2020-08-07
Christian Blau
Fixed the mis-fix
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2020-08-06
Mark Abraham
Keep all the infra and the user happy
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2020-08-04
Erik Lindahl
Simplified uniform GPU selection in CMake
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2020-08-04
Alan Gray
Fix compilation issue: pass variable of expected type...
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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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2020-07-20
Magnus Lundborg
Two sets of coefficients for Coulomb FEP PME on GPU
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2020-07-18
Pascal Merz
Follow up to "Separate StatePropagatorData element...
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2020-07-15
Alexey Shvetsov
Allow to compile template with gmx-lagacyapi enabled
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2020-07-14
Pascal Merz
Separate energy data and element
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2020-07-11
M. Eric Irrgang
Fix libgromacs CMake target install syntax.
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2020-07-11
Christoph Junghans
cmake: export cxx standard
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2020-07-01
Paul Bauer
Revert "Make everything run on Gitlab infrastructure."
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2020-06-27
M. Eric Irrgang
Add missing ABI header.
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2020-06-26
ejjordan
Increase BD ulp tolerance to avoid spurious test failures
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2020-06-24
Roland Schulz
Fix OpenCL install
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2020-06-24
Artem Zhmurov
Fix minor nit-picks
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2020-06-23
Mark Abraham
WIP: Finish removing compile_cpp_as_cuda
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2020-06-22
Artem Zhmurov
Remove DeviceStream include from GPU traits
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2020-06-09
M. Eric Irrgang
Improve usage of Python logging module.
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2020-06-08
Artem Zhmurov
Move constraints related logic to constraints file
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2020-06-08
Kevin Boyd
Replace nbnxn_buffer_flags_t with vector
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2020-05-29
Artem Zhmurov
Unify initialization of GPU and CPU SETTLE
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2020-05-26
M. Eric Irrgang
Normalize gmxapi related release-2020 job logic.
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2020-05-25
Erik Lindahl
Fix warnings on llvm 11 compilers
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2020-05-25
Paul Bauer
Fix awk error in clang-tidy script
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2020-05-24
Paul Bauer
Add conversion from new to legacy symtab
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2020-05-24
Kevin Boyd
Clean up grompp memory leaks in rotation and pull structures.
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2020-05-24
Paul Bauer
Avoid parsing of fatalerror.cpp as lint failure
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2020-05-24
M. Eric Irrgang
Enable MPI ensemble testing for gmxapi.
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2020-05-22
Artem Zhmurov
Remove dependence of constraints on t_mdatoms
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2020-05-14
M. Eric Irrgang
Update docker image build scripts for master branch.
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2020-05-14
M. Eric Irrgang
Make sure CI script can call /bin/env python`
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2020-05-14
M. Eric Irrgang
Minor clean up to buildall.sh
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2020-05-14
M. Eric Irrgang
Allow llvm option already used in buildall.sh script.
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2020-05-13
Paul Bauer
Fix check source error parsing
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2020-05-11
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-05-05
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-05-04
Paul Bauer
Fix cmake error: Mixed styles of target_link_libraries...
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2020-05-04
Artem Zhmurov
Unify CUDA and OpenCL lookup-table creation
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2020-04-30
ejjordan
Add EOF newlines to eliminate compiler warnings
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2020-04-30
ejjordan
Remove cmake logic that is outdated by requiring cmake...
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2020-04-28
Roland Schulz
Add clang WA
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2020-04-28
Roland Schulz
Fix MSVC 2019 test failures
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