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alexxy/gromacs.git
2019-09-24
Berk Hess
Remove obsolete dd_get_ns_ranges()
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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
Pascal Merz
Parrinello-Rahman for md-vv
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2019-09-23
Pascal Merz
Parrinello-Rahman barostat for modular simulator (leap...
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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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2019-09-23
Christian Blau
Grompp error for mismatching nst for energy calulation...
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2019-09-23
Christian Blau
Amendments to density fitting manual section
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2019-09-23
Mark Abraham
Fixes to broken CUDA compiler flags
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2019-09-23
Pascal Merz
Make CheckpointHelper safer and easier to use
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2019-09-23
Mark Abraham
Fix 1D-1pulse support
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2019-09-23
Pascal Merz
Fix vrescale thermostat integral (modular simulator)
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2019-09-22
Christian Blau
Add cross-correlation as density simlarity measure
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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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2019-09-22
Artem Zhmurov
Disable GPU update/constraints when neither PME nor...
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2019-09-20
Pascal Merz
Fix restarts in modular simulator
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2019-09-20
Pascal Merz
Fix domdec for md-vv modular simulator
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2019-09-20
Berk Hess
Fix DD 1 pulse checks without DLB
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2019-09-20
Mark Abraham
Refactor to create a GpuTaskAssignments object
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2019-09-20
Pascal Merz
Run simulator equivalence tests in double precision...
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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
Berk Hess
Remove charge group data from t_forcerec
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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
ejjordan
Remove or update comments containing 'group scheme'
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2019-09-19
Berk Hess
Add haveFreeEnergyWork to DomainLifetimeWorkload flags
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2019-09-19
Paul Bauer
Split up do_tpx_body functions
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2019-09-19
Kevin Boyd
Remove note about cutoff-scheme from mdrun docs
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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
Szilárd Páll
Set up workload data structures
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2019-09-18
Alan Gray
GPU Force Halo Exchange
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2019-09-18
Paul Bauer
Fix MSVC warning
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2019-09-18
Christian Blau
Add mdp option documentation for density fitting.
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2019-09-17
Pascal Merz
Minor tweaks to sum_dhdl and setCurrentLambdasLocal
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2019-09-17
Pascal Merz
Fix position pinning for modular simulator
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2019-09-17
Berk Hess
Remove spurious newline from log file
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2019-09-17
Paul Bauer
Add deprecation note for 32 bit
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2019-09-17
Berk Hess
Fix todos for update groups
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2019-09-17
Pascal Merz
Fix modular simulator MPI bugs
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2019-09-17
Pascal Merz
Make modular simulator the default code path for md...
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2019-09-17
Pascal Merz
Fix force element
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2019-09-17
Pascal Merz
Enable checkpointing 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
Szilárd Páll
Refactor GPU buf ops-related launches in do_force()
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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
M. Eric Irrgang
Import gmxapi docs to main GROMACS docs directory.
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2019-09-15
Peter Kasson
Patch gmxapi for Python 3.7
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2019-09-13
Erik Lindahl
Add rounding correction to unsafe simd exp tests too
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2019-09-13
Erik Lindahl
Fix clang tidy warnings in SIMD code
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2019-09-13
Berk Hess
Fix nonbonded-bench compilation issue
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2019-09-13
Paul Bauer
Fix nightly failures
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2019-09-13
Paul Bauer
Add list of unsupported functions in 2020
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2019-09-13
Berk Hess
Add nbnxm kernel benchmark tool
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2019-09-13
Christoph Junghans
cmake: add option to install legacy headers
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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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2019-09-13
Szilárd Páll
Fix GPU X buffer ops with empty domain
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2019-09-12
Berk Hess
Updated mdp documentation for group scheme removal
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2019-09-12
Christian Blau
Manual entry for density guided simulations
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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
Erik Lindahl
Adjust test range and fix singleaccuracy tests
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2019-09-12
Pascal Merz
Update modular simulator tests
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2019-09-12
Berk Hess
Fix master not compiling
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2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
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2019-09-12
Erik Lindahl
Added SIMD cbrt and invcbrt functions
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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
Mark Abraham
Make gmx_multisim_t a C++ object
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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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2019-09-11
Paul Bauer
Add missing gmxapi requirements
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2019-09-11
M. Eric Irrgang
Use GROMACS CMake toolchain file for gmxapi Python...
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2019-09-11
Paul Bauer
Basic toolchain to facilitate GMXAPI build
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2019-09-11
Artem Zhmurov
Decouple coordinates buffer management from buffer...
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2019-09-11
Artem Zhmurov
Reorganize PME code:
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