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Relaxed listed forces test tolerances
2019-11-16
Mark Abraham
Relaxed listed forces test tolerances
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2019-11-06
Berk Hess
Deprecated sc-r-power=48
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2019-11-04
Paul Bauer
Add build for clang-format
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2019-11-04
Paul Bauer
Split up source code formatting scripts
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2019-11-04
Teemu Murtola
Update clang-format config
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2019-10-31
M. Eric Irrgang
Improve uniformity of OS X CMake configuration.
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2019-10-31
M. Eric Irrgang
Restore CMake convenience targets for sample_restraint.
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2019-10-31
Alan Gray
Remove dead code for nbnxm H2D coordinate copy event
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2019-10-31
Alan Gray
Bug fix for event passed to GPU comm features
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2019-10-31
Pascal Merz
Check for contradicting environment variables (modular...
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2019-10-31
Mark Abraham
Tests for valid periodic actions
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2019-10-29
M. Eric Irrgang
Disable its tests when sample_restraint is not the...
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2019-10-29
M. Eric Irrgang
Decrease the maximum allowed Python version for gmxapi.
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2019-10-29
Artem Zhmurov
Disable GPU update when coordinates swapping is enabled
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2019-10-24
Berk Hess
Add bool useDomainDecomposition in mdrunner
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2019-10-24
Berk Hess
Add gmx_mtop_interaction_count()
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2019-10-23
ejjordan
Make t_nextnb an implementation detail
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2019-10-23
Pascal Merz
Correct for skewed box before domain decomposition...
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2019-10-23
Alan Gray
Enable GPU Peer Access in GPU Utilities
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2019-10-22
ejjordan
Remove unused functions from gmxpreprocess
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2019-10-22
Berk Hess
Require -ei for essential dynamics
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2019-10-22
ejjordan
Remove unused function generate_excls and make clean_excls...
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2019-10-15
Berk Hess
Const correctness for genhydro
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2019-10-15
Paul Bauer
Fix bug in preprocessing
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2019-10-14
M. Eric Irrgang
Fix logic error in gmxapi.version.api_is_at_least().
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2019-10-13
Mark Abraham
Ensure environment variable use does not give warnings
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2019-10-12
Berk Hess
Add class FixedCapacityVector
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2019-10-12
Artem Zhmurov
Centralize management of coordinates ready on GPU event
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2019-10-08
Prashanth Kanduri
Fused two if branches with the same conditional
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2019-10-02
Carsten Kutzner
Update the www link to the Doxygen documentation in...
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2019-10-02
Berk Hess
Fix harmless OpenMP write race
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2019-10-02
Mark Abraham
Improve PME testing
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2019-10-01
Berk Hess
Use gmx::Range in domdec
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2019-10-01
Artem Zhmurov
StatePropagatorDataGpu object to manage GPU forces...
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2019-10-01
Mark Abraham
Fix icc warnings
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2019-10-01
Berk Hess
Completely remove charge groups
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2019-10-01
Paul Bauer
Fix chain ID handling in make_ndx
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2019-10-01
Christoph Junghans
cmake: add missing header to legacy api
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2019-10-01
Mark Abraham
Removed dependency on commrec of mdrun setup
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2019-09-30
Carsten Kutzner
Move ForceProviders class into the gmx namespace
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2019-09-30
Mark Abraham
Make a builder for DD
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2019-09-30
Berk Hess
Remove charge group code from forcerec
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2019-09-30
Szilárd Páll
Make the wait on PME GPU results conditional
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2019-09-27
Mark Abraham
Improve MiMiC test implementation
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2019-09-27
Mark Abraham
Fix gro file output with index groups
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2019-09-27
Mark Abraham
Fix gro file output with index groups
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2019-09-27
Mark Abraham
Remove leftover support for pre-9.0 CUDA
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2019-09-24
Paul Bauer
Add test for noappend
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2019-09-24
Mark Abraham
Fix no-MPI CUDA build
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2019-09-24
Mark Abraham
Merge "Merge branch release-2019 into master"
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2019-09-24
Mark Abraham
Fix clang unused-function warnings
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2019-09-24
Paul Bauer
Add release notes for modular simulator
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2019-09-23
Paul Bauer
Fix issues when PME rank request becomes negative
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2019-09-23
Paul Bauer
Change MPI setup to communicate TPR as buffer
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2019-09-23
Pascal Merz
Zero pressure and virial tensors at beginning of step
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2019-09-23
Pascal Merz
Introduce FEP into modular simulator
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2019-09-22
Christoph Junghans
workaround for rhel bug #1749463, cmake bug #18349
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2019-09-22
Paul Bauer
Remove update flag again
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2019-09-22
Berk Hess
Remove cgs_gl from gmx_domdec_comm_t
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2019-09-20
Mark Abraham
Refactor to create a GpuTaskAssignments object
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2019-09-19
Berk Hess
Remove bLocalCG from DD code
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2019-09-19
Berk Hess
Remove obsolete make_exclusions_zone_cg()
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2019-09-19
Christian Blau
Check input record also in tests
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2019-09-19
Mark Abraham
Use GPU halo exchange only when compatible DD is available
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2019-09-19
Mark Abraham
Further improve getDDGridSetup
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2019-09-19
Paul Bauer
Add basic interface to run update on GPU
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2019-09-19
Berk Hess
Add haveFreeEnergyWork to DomainLifetimeWorkload flags
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2019-09-19
Christian Blau
Consistently change densityfitting spreading weight...
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2019-09-18
Berk Hess
Added free-energy kernel performance note
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2019-09-18
Berk Hess
Fix incorrect DD ndim assertion
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2019-09-18
Pascal Merz
v-rescale thermostat for modular simulator
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2019-09-18
Paul Bauer
Read TPR file body in buffer
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2019-09-18
Alan Gray
GPU Force Halo Exchange
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2019-09-17
Pascal Merz
Fix position pinning for modular simulator
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2019-09-16
Berk Hess
Remove obsolete mdp option ns-type
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2019-09-16
ejjordan
Add some cool quotes
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2019-09-16
Paul Bauer
Formatting fixes for reference manual
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2019-09-16
M. Eric Irrgang
Add gmxapi release notes.
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2019-09-16
Alan Gray
GPU halo exchange
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2019-09-16
Berk Hess
Add virtual site type 2FD
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2019-09-16
Mark Abraham
Avoid short-range GPU operations with no work
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2019-09-16
Berk Hess
Remove cut-off schemes from manual
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2019-09-16
Szilárd Páll
Eliminate unnecessary GPU stream dependency call
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2019-09-16
Berk Hess
Add option request 1D DD with 1 pulse
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2019-09-16
Kevin Boyd
Remove group scheme from deprecated release notes
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2019-09-15
Pascal Merz
Introduce the modular simulator
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2019-09-15
Peter Kasson
Patch gmxapi for Python 3.7
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2019-09-13
M. Eric Irrgang
Normalize usage of GMXTOOLCHAINDIR in gmxapi setup.py
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2019-09-13
M. Eric Irrgang
Do not use gromacs-toolchain in darwin gmxapi builds.
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2019-09-13
M. Eric Irrgang
Update gmxapi setup.py
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2019-09-12
Mark Abraham
Disable report-methods end-to-end test
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2019-09-12
Szilárd Páll
Reorganize on-GPU PME force reduction flag handling
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2019-09-12
Artem Zhmurov
Change PaddedVector to PaddedHostVector for force CPU...
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2019-09-12
Christian Blau
Add release note for density fitting.
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2019-09-12
Pascal Merz
Update modular simulator tests
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2019-09-12
Erik Lindahl
Added SIMD log2 and pow math functions
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2019-09-12
Erik Lindahl
Update SIMD math tests and improve accuracy
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2019-09-11
Paul Bauer
Remove -sub option from trjconv
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2019-09-11
Artem Zhmurov
Fix for the post-submit failure
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2019-09-11
Artem Zhmurov
Decouple GPU force buffer management from buffer ops...
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