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Use GmxManageMPI variables for gmxapi.
[alexxy/gromacs.git]
/
src
/
2021-02-10
Berk Hess
Fix gmx_rmpbc_init with InteractionDefinitions
tree
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commitdiff
2021-02-09
Artem Zhmurov
Fix clang-format
tree
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commitdiff
2021-02-09
Paul Bauer
Fix range check bug in gmx covar
tree
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commitdiff
2021-02-05
Mark Abraham
Ensure GoogleTest builds properly
tree
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commitdiff
2021-02-04
Mark Abraham
Fix refactoring issue
tree
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commitdiff
2021-02-03
Mark Abraham
Fix handling of tip4p in pdb2gmx
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commitdiff
2021-02-03
Andrey Alekseenko
Initialize rollingPruningNumParts in init_plist
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commitdiff
2021-02-02
Szilárd Páll
Improve DLB recommendation
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commitdiff
2021-02-01
Mark Abraham
Add necessary include
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commitdiff
2021-01-28
Paul Bauer
Fix formatting in random/seed.cpp
tree
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commitdiff
2021-01-27
Andrey Alekseenko
SYCL: fix typo in a test and clean-up non-standard...
tree
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commitdiff
2021-01-26
Szilárd Páll
Change default Ewald kernel to tabulated on NVIDIA...
tree
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commitdiff
2021-01-26
Mark Abraham
Fix default for xpm2gmx tick-mark spacings
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commitdiff
2021-01-26
Pascal Merz
Enable grompp to read virtual_site1
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commitdiff
2021-01-25
Mark Abraham
Log progress from gmx msd better
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commitdiff
2021-01-22
Szilárd Páll
Disable CUDA textures also on NVIDIA Ampere A100
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commitdiff
2021-01-21
Mark Abraham
Ensure residue name used by pdb2gmx matches rtp name
tree
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commitdiff
2021-01-21
Andrey Alekseenko
Keep the number of tMPI ranks consistent with the numbe...
tree
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commitdiff
2021-01-21
Mark Abraham
Suggest a workaround for pulling with -deffnm
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commitdiff
2021-01-20
Mark Abraham
Describe the configured precision correctly for mdrun
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commitdiff
2021-01-20
Paul Bauer
Fix TPR handling for older versions.
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commitdiff
2021-01-20
Mark Abraham
Fix PaddedVector move constructor
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commitdiff
2021-01-19
Berk Hess
Change default MTS force group selection
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commitdiff
2021-01-19
Szilárd Páll
Disable CUDA textures on NVIDIA Volta
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commitdiff
2021-01-19
Pascal Merz
Fix modular simulator log writing in fresh simulation...
tree
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commitdiff
2021-01-19
Szilárd Páll
Add G. Gouaillardet to the list of contributors
tree
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commitdiff
2021-01-12
Berk Hess
Avoid NMR restraints calls for MTS levels > 0
tree
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commitdiff
2021-01-09
Andrey Alekseenko
densityfit: Fix typo in use of iterators
tree
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commitdiff
2021-01-08
Gilles Gouaillardet
ARM_SVE: misc fixes
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commitdiff
2021-01-07
Gilles Gouaillardet
arm_sve: fix GMX_SIMD_HAVE_4NSIMD_UTIL_{FLOAT,DOUBLE...
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commitdiff
2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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commitdiff
2021-01-07
Paul Bauer
Write copyright output files as utf8
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commitdiff
2021-01-05
Kevin Boyd
Fix broken random seed generation.
tree
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commitdiff
2021-01-05
Kevin Boyd
Fix broken random seed generation.
tree
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commitdiff
2021-01-05
Christian Blau
Fix copyright year
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commitdiff
2021-01-01
Michael Shirts
Expanded ensemble changes.
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commitdiff
2020-12-18
Alan Gray
Stage bonded kernel atomics through shared memory
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commitdiff
2020-12-17
Mark Abraham
Update CI image to OneAPI 2021.1.1, add ICC tests.
tree
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commitdiff
2020-12-15
Mark Abraham
Update deprecation statuses
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commitdiff
2020-12-14
Paul Bauer
Fix pull group index handling
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commitdiff
2020-12-14
Magnus Lundborg
Fix incorrect AWH free-energy output with multiple...
tree
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commitdiff
2020-12-11
Pascal Merz
Restrict force frame comparison for FEP tests
tree
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commitdiff
2020-12-11
Pascal Merz
Fix trx frame reading from modular simulator checkpoint...
tree
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commitdiff
2020-12-10
Berk Hess
A check for perturbed listed pairs beyond rlist
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commitdiff
2020-12-09
Paul Bauer
Fix indexing bug in electric field module
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commitdiff
2020-12-09
Andrey Alekseenko
Fix defining of EXCLUSION_FORCES in CUDA/OpenCL kernels
tree
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commitdiff
2020-12-09
Mark Abraham
Fix compilation and tests with icc 19.1.2
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commitdiff
2020-12-09
Pascal Merz
Fix and activate tests for kv-tree checkpoint functions
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commitdiff
2020-12-09
Pascal Merz
Fix dump of checkpoint files
tree
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commitdiff
2020-12-07
Pascal Merz
Fix Nose-Hoover conserved energy
tree
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commitdiff
2020-12-05
Pascal Merz
Clarify checkpoint mismatch error, and enable in release
tree
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commitdiff
2020-12-04
Pascal Merz
Relax simulator comparison tests
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commitdiff
2020-12-02
Pascal Merz
Print energy conservation in modular simulator
tree
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commitdiff
2020-12-02
Pascal Merz
Fixes post submit broken by 05f02ab82
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commitdiff
2020-12-02
Pascal Merz
Separate simulator comparison tests
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commitdiff
2020-12-02
Pascal Merz
Fix error when using simulator test with pre-defined...
tree
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commitdiff
2020-12-02
Pascal Merz
Fix kinetic energy and temperatures reporting
tree
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commitdiff
2020-12-02
Pascal Merz
Modular simulator: Disable invalid code paths
tree
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commitdiff
2020-11-29
Paul Bauer
Fix build on CentOS 7
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commitdiff
2020-11-26
Berk Hess
Fix pull fatal error message
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commitdiff
2020-11-25
Paul Bauer
Fix cyclecounters on x32
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commitdiff
2020-11-25
Gilles Gouaillardet
Fix frexp() for ARM SVE SIMD
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commitdiff
2020-11-24
Mark Abraham
Stop GoogleTest requiring ancient CMake minimum versions
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commitdiff
2020-11-24
Erik Lindahl
Fix frexp() for ARM neon SIMD.
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commitdiff
2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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commitdiff
2020-11-24
Paul Bauer
Fix gmx h2order -d option
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commitdiff
2020-11-24
Erik Lindahl
Make sure frexp() returns correct for argument 0.0
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commitdiff
2020-11-24
Artem Zhmurov
Improve handling of CUDA API errors
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commitdiff
2020-11-23
Paul Bauer
Fixes for Intel and container build fixes
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commitdiff
2020-11-23
Magnus Lundborg
Properly check if there are perturbed constraints or...
tree
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commitdiff
2020-11-23
Artem Zhmurov
Make corresponding device active before each TestDevice...
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commitdiff
2020-11-23
Artem Zhmurov
Remove coolquote that sounds offensive without context
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commitdiff
2020-11-13
Gilles Gouaillardet
Detect ARM SVE Vector length if possible
tree
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commitdiff
2020-11-12
Paul Bauer
Fix thread mpi linking for mdrun only build
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commitdiff
2020-11-11
Paul Bauer
Fix gmx do_dssp CHARMM support
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commitdiff
2020-11-11
Szilárd Páll
Fix gcc 9 "warning: ‘unused’ attribute ignored"
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commitdiff
2020-11-11
Paul Bauer
Fix segmentation fault in gmx pairdist
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commitdiff
2020-11-11
Berk Hess
Update gmx msd documentation
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commitdiff
2020-11-10
Andrey Alekseenko
Fix "GMX_CUDA|OCL_NB_EWALD_TWINCUT is disabling twin...
tree
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commitdiff
2020-11-10
Szilárd Páll
GPU codepath cycle counting fixes
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commitdiff
2020-11-10
Mark Abraham
Add move operations to GpuHaloExchange
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commitdiff
2020-11-10
Berk Hess
Fix dHdl and foreign energy clearing at checkpointing
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commitdiff
2020-11-10
Pascal Merz
Fix MTTK constant energy bugs
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commitdiff
2020-11-09
Andrey Alekseenko
Add SYCL implementation of LeapFrogGpu
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commitdiff
2020-11-09
Andrey Alekseenko
Fix intemittent MdrunIOTests segfault
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commitdiff
2020-11-09
Artem Zhmurov
Remove source file that is no longer in use
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commitdiff
2020-11-09
Szilárd Páll
Fix cycle counting in StatePropagatorDataGpu
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commitdiff
2020-11-09
Berk Hess
Move implementation to cpp file
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commitdiff
2020-11-09
Alan Gray
Use dynamically allocated unique pointers for GPU halo...
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commitdiff
2020-11-06
Andrey Alekseenko
Suggest environment variable to limit visible SYCL...
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commitdiff
2020-11-06
Artem Zhmurov
Fix doxygen comments formattig in update.h
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commitdiff
2020-11-05
Paul Bauer
Allow pdb2gmx to handle cyclic molecules
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commitdiff
2020-11-05
Paul Bauer
Allow CUDA build tests to succeed without GPU
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commitdiff
2020-11-05
Berk Hess
Disable MTS with SD integrator
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commitdiff
2020-11-05
Magnus Lundborg
Set pbcatom_input in order to pass later checks
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commitdiff
2020-11-05
Berk Hess
Copy position restraint parameters with MTS
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commitdiff
2020-11-05
Mark Abraham
Improve issues with CUDA interacting with std flags
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commitdiff
2020-11-04
Alan Gray
Allow GPU update without GPU DD
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commitdiff
2020-11-04
Mark Abraham
Fix use of config.h in halo exchange tests
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commitdiff
2020-11-04
Mark Abraham
Remove logging from hardware detection
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