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Introduce a check (in grompp) that AWH FEP sampling is OK
2021-02-26
Magnus Lundborg
Introduce a check (in grompp) that AWH FEP sampling...
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2021-02-11
M. Eric Irrgang
Use GmxManageMPI variables for gmxapi.
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2021-02-10
Paul Bauer
Fix llvm build in docker container
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2021-02-08
Paul Bauer
Tag images on the branch as release-2021
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2021-02-03
Andrey Alekseenko
Initialize rollingPruningNumParts in init_plist
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2021-02-02
Mark Abraham
Fix compiler-version checks for C++17 requirements
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2021-01-29
Paul Bauer
Prepare for first 2021 patch release
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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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2021-01-21
Andrey Alekseenko
Keep the number of tMPI ranks consistent with the number...
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2021-01-07
Gilles Gouaillardet
arm_sve: fix GMX_SIMD_HAVE_4NSIMD_UTIL_{FLOAT,DOUBLE...
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2021-01-05
Szilárd Páll
Update src/regressiontests URLs to https
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2021-01-05
Kevin Boyd
Fix broken random seed generation.
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2020-12-31
Szilárd Páll
Bump version post-release to rc2
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2020-12-14
Paul Bauer
Fix pull group index handling
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2020-12-14
Magnus Lundborg
Fix incorrect AWH free-energy output with multiple...
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2020-12-11
Pascal Merz
Restrict force frame comparison for FEP tests
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2020-12-07
Pascal Merz
Fix Nose-Hoover conserved energy
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2020-12-02
Pascal Merz
Fixes post submit broken by 05f02ab82
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2020-12-02
Pascal Merz
Separate simulator comparison tests
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2020-11-30
Paul Bauer
Add tests for newer GCC versions
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2020-11-29
M. Eric Irrgang
Improve accessibility of pytest documentation.
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2020-11-29
Paul Bauer
Fix build on CentOS 7
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2020-11-24
Paul Bauer
Fix gmx h2order -d option
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2020-11-10
Andrey Alekseenko
Fix "GMX_CUDA|OCL_NB_EWALD_TWINCUT is disabling twin...
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2020-11-09
Paul Bauer
Use images from GitLab docker repository
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2020-11-09
Andrey Alekseenko
Fix intemittent MdrunIOTests segfault
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2020-11-05
Berk Hess
Copy position restraint parameters with MTS
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2020-11-04
Mark Abraham
Fix use of config.h in halo exchange tests
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2020-11-03
Alan Gray
Add more halo exchange unit test variations
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2020-11-03
Szilárd Páll
Add missing wallcycle_stop
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2020-11-03
Magnus Lundborg
Remove TODO regarding AWH cover threshold along lambda...
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2020-10-30
Paul Bauer
Fix build issues with Clang CUDA
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2020-10-27
Szilárd Páll
Fix clang-tidy v10 warnigns in OpenCL kernels
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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
Christian Blau
Change outdated remdine references to gitlab
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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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