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alexxy/gromacs.git
2018-02-15
Aleksei Iupinov
Add freeDeviceBuffer GPU utility function
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2018-02-14
Mark Abraham
Remove read_checkpoint_state
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2018-02-14
Berk Hess
Remove support for tpx version before 58/gmx4.0
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2018-02-14
Mark Abraham
Use std::vector for checkpoint outputfiles
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2018-02-14
Aleksei Iupinov
Replace the remaining EXPECT_DEATH with EXPECT_DEATH_IF...
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2018-02-14
Aleksei Iupinov
Add DeviceBuffer as a typedef for cl_mem/device ponter
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2018-02-14
Szilárd Páll
Remove barriers preventing texture reference races
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2018-02-13
Aleksei Iupinov
Move GPU traits into separate headers
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2018-02-13
Mark Abraham
Separate multisim from commrec
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2018-02-12
Szilárd Páll
Remove single/multi compilation unit switching logic
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2018-02-12
Szilárd Páll
Remove texture reference support in the CUDA
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2018-02-12
Aleksei Iupinov
Fix the include guard
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2018-02-12
Mark Abraham
Remove commrec from hardware detection
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2018-02-12
Mark Abraham
Analyse threads on node before setting affinities
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2018-02-12
Mark Abraham
Fix reading old force field files
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2018-02-09
Aleksei Iupinov
Revert "Enable debug FP exceptions without TPI, not...
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2018-02-09
Mark Abraham
Merge branch release-2018
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2018-02-08
Mark Abraham
Use more portable python shebangs
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2018-02-08
Mark Abraham
Merge "Merge branch release-2016 into release-2018...
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2018-02-08
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-08
Berk Hess
Use SIMD bondeds without perturbed interactions
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2018-02-08
Aleksei Iupinov
Always run the essential dynamics tests
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2018-02-08
Aleksei Iupinov
Enable debug FP exceptions without TPI, not with TPI
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2018-02-08
Mark Abraham
Merge "Merge branch 'release-2018' into master"
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2018-02-08
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-02-08
Berk Hess
Allow bonds with distance=0
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2018-02-07
Prashanth Kanduri
Cleaning up do_force_cutsVERLET function from wallcycle...
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2018-02-06
Aleksei Iupinov
Remove unnecessary includes from domdec.h
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2018-02-06
Aleksei Iupinov
Zero unused values to silence the warning
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2018-02-06
Mark Abraham
Prevent log file energy average printing dividing by...
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2018-02-06
Mark Abraham
Use isfinite unambiguously
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2018-02-06
Aleksei Iupinov
Only setup Ewald in the generic group kernel if it...
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2018-02-05
Berk Hess
Set cutoff modifiers in forcerec
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2018-02-05
Aleksei Iupinov
Make ndx files optional in SimulationRunner
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2018-02-05
Aleksei Iupinov
Remove mdpInputFileName_ from SimulationRunner, per...
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2018-02-05
Berk Hess
Fix assertion failure in TPI
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2018-02-02
Aleksei Iupinov
Don't print impossible CUDA version numbers in absence...
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2018-02-02
Aleksei Iupinov
Fix input MDP contents for swap and IMD tests
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2018-02-01
Aleksei Iupinov
Check for GTEST_IS_THREADSAFE being defined
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2018-02-01
Paul Bauer
Add information for n2t file format
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2018-01-30
Mark Abraham
Replace macros for multi-sim
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2018-01-30
Mark Abraham
Update GoogleTest to 1.8.0
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2018-01-30
Berk Hess
Removed unused flag PCA_CAN_READ_NODE
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2018-01-27
Mark Abraham
Remove unused declaration
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2018-01-25
Mark Abraham
Remove unused fields of t_commrec
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2018-01-25
Mark Abraham
Reduced includes of common headers in headers
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2018-01-25
Mark Abraham
Removed mdrun -multi
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2018-01-24
Mark Abraham
Change multi-sim tests to use -multidir
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2018-01-24
Aleksei Iupinov
Remove unused fields per TODO
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2018-01-24
Mark Abraham
Remove gmx_inline
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2018-01-24
Mark Abraham
Teach include sorter to ignore cmake-test files
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2018-01-24
Mark Abraham
Move Windows icc config to post-submit testing
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2018-01-24
Mark Abraham
Replace gmx_bool with bool in bitmask functions
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2018-01-23
Mark Abraham
Remove support for implicit solvation
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2018-01-23
Mark Abraham
Remove topology support for implicit solvation
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2018-01-23
Aleksei Iupinov
Test the mixed mode PME with walls and box scaling
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2018-01-23
Aleksei Iupinov
Test PME CPU/GPU with walls and box scaling
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2018-01-23
Aleksei Iupinov
Wrap the PME testing loop in a method for extensibility
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2018-01-23
Mark Abraham
Preliminary cleanup before removing ifdef cplusplus
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2018-01-22
Roland Schulz
AVX512: copysign
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2018-01-19
Roland Schulz
AVX512 GCC 5.3 work-around
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2018-01-19
Aleksei Iupinov
Add a death test for the duplicate inputrec keys checking
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2018-01-19
Mark Abraham
Merge "Merge branch 'release-2018' into master"
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2018-01-19
Aleksei Iupinov
Rename class BiasReader to struct BiasOutputSetup
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2018-01-19
Mark Abraham
Add dev-guide docs for automatic update of regressiontests
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2018-01-19
Aleksei Iupinov
Move the temporary file MPI workaround into the base...
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2018-01-19
Aleksei Iupinov
Make the reference data variables local in GetIrTest
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2018-01-19
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-01-19
Mark Abraham
Fixes for issues found by clang 6
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2018-01-18
Roland Schulz
Remove incorrect release-note entry
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2018-01-18
Aleksei Iupinov
Got rid of manual memory management in the PME overlap...
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2018-01-18
Mark Abraham
Bump version numbers for 2019 development
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2018-01-18
Roland Schulz
Avoid dynamic STL containers in global init
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2018-01-18
Aleksei Iupinov
Re-enable multi-rank PME tests (with the file race...
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2018-01-18
Mark Abraham
Remove support for BlueGene
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2018-01-18
Berk Hess
Fix COMM removal on part of the system
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2018-01-18
Paul Bauer
Add contribution information to webpage
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2018-01-18
Mark Abraham
Port thread-MPI to compile as C++
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2018-01-18
Berk Hess
Add check in grompp to avoid assertion failure
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2018-01-17
Aleksei Iupinov
Fix box scaling in PME mixed mode
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2018-01-17
Berk Hess
Replace stderr prints in filenm.cpp by asserts
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2018-01-17
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-01-17
Berk Hess
Re-enable GPU with walls and 1 energy group
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2018-01-16
Mark Abraham
Merge "Merge release-2018 into master"
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2018-01-16
Roland Schulz
Merge release-2018 into master
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2018-01-16
Berk Hess
Remove tumbling ice-cube warning with SD
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2018-01-16
Aleksei Iupinov
Always write the input MDP file for testing just before...
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2018-01-16
Berk Hess
Avoid mdrun echoing "No option -multi"
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2018-01-12
Szilárd Páll
Call GPU profiler reset on separate PME ranks
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2018-01-11
Aleksei Iupinov
Move OctaneSandwich.mdp and spc2-IMD.mdp into strings
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2018-01-11
Aleksei Iupinov
Remove unused alanine_vsite.mdp
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2018-01-11
Mark Abraham
Remove contrib directory
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2018-01-11
Mark Abraham
Bumped version for next patch release
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2018-01-11
Mark Abraham
Version 2018
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2018-01-11
Mark Abraham
Announce in user log files that features are deprecated.
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2018-01-11
Roland Schulz
Fix GMX_ENABLE_AVX512_TESTS being internal
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2018-01-10
Mark Abraham
Fix automated GPU ID assignment
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2018-01-10
Szilárd Páll
User guide updates to GPU section
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2018-01-10
Szilárd Páll
Release notes tweaks
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2018-01-10
Mark Abraham
Add release notes to source repo
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