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alexxy/gromacs.git
2015-07-04
Teemu Murtola
Make some unit tests use mock file output
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2015-07-04
Berk Hess
Obey OpenMP thread count limit with tMPI
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2015-07-04
Berk Hess
Fix two PME DLB trigger issues
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2015-07-04
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-07-03
Mark Abraham
Fix ThreadMPI GPU assumptions
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2015-07-03
Berk Hess
Correct grompp pull warning message
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2015-07-02
Teemu Murtola
Convert gmxfio to C++
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2015-07-02
Szilard Pall
Fix OpenCL compilation errors.
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2015-07-02
Teemu Murtola
Remove status messages about Sphinx detection
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2015-07-02
Teemu Murtola
Clean up gmxfio includes
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2015-07-02
Teemu Murtola
Reorder code within gmxfio
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2015-07-02
Teemu Murtola
Further gmxfio cleanup related to xdr handling
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2015-07-02
Teemu Murtola
Minor include sorting changes
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2015-07-01
Teemu Murtola
Clean up unused code from gmxfio
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2015-06-30
Berk Hess
Fix inconsistent OpenMP automation
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2015-06-30
Mark Abraham
Document how to add and use NVML support
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2015-06-30
Mark Abraham
Avoid GPU data race also with OpenCL
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2015-06-30
Berk Hess
enabled 1 PP + 1 PME node
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2015-06-30
Berk Hess
Add checks for inefficient resource usage
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2015-06-30
Mark Abraham
Add support for flushing WDDM queue
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2015-06-29
Mark Abraham
Merge "Merge branch release-5-0"
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2015-06-29
Erik Lindahl
Fix OS X openCL builds
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2015-06-29
Erik Lindahl
Fix bugs in gmx dos
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2015-06-29
Erik Lindahl
Replace functions deprecated in OpenCL 1.2
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2015-06-29
Teemu Murtola
Only accept exact matches for selection keywords
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2015-06-29
Mark Abraham
Merge branch release-5-0
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2015-06-29
Mark Abraham
Documented build types in developer guide
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2015-06-29
Mark Abraham
Merge release-4-6 into release-5-0
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2015-06-29
anca
Implement OpenCL support
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2015-06-29
Mark Abraham
Add MSAN build type
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2015-06-29
Erik Lindahl
Fix bug removing multiple dihedrals in main rtp entries
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2015-06-29
Mark Abraham
Fix all use of nbnxn_simd.h
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2015-06-29
Teemu Murtola
Make some unit tests skip file system access
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2015-06-29
Erik Lindahl
Removed gmx protonate tool
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2015-06-29
Berk Hess
Improve DLB+PME tuning with GPUs
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2015-06-29
Szilard Pall
Fix CUDA inter-stream synchronization issue
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2015-06-28
Erik Lindahl
Fix double precision reference SIMD and gcc bug
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2015-06-28
Erik Lindahl
Fix one error and compiler warnings with Cuda & clang-3.6
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2015-06-28
Peter Kasson
Append _pullx_ and _pullf to pull files when -deffnm...
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2015-06-28
Roland Schulz
Remove unused cmake files
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2015-06-28
Roland Schulz
Don't use check_library for libm
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2015-06-27
Berk Hess
Improve pair search thread load balance
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2015-06-27
Berk Hess
Improved the intra-GPU load balancing
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2015-06-27
Szilard Pall
Fix CUDA architecture dependent issues
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2015-06-27
Erik Lindahl
Fix IBM VSX SIMD compiles with xlc
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2015-06-27
Berk Hess
Reduce the use of nbnxn_consts.h
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2015-06-27
Berk Hess
Corrected nstcalclr/nstfep/nst_repl_ex checks
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2015-06-27
Erik Lindahl
Fix single-prec. softcore issue in 4.6 branch
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2015-06-27
Erik Lindahl
Merge "Merge release-5-0 into master"
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2015-06-27
Teemu Murtola
Document tool changes in 5.1
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2015-06-27
Mark Abraham
Merge release-5-0 into master
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2015-06-26
Erik Lindahl
Fix compile issues on K computer
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2015-06-26
Berk Hess
Fixed Verlet buffer issue with 2-wide SIMD
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2015-06-26
Mark Abraham
Merge release-4-6 into release-5-0
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2015-06-26
Erik Lindahl
Fix buffer size issues in string database
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2015-06-26
Mark Abraham
Fix mdrun -confout sometimes affecting final .edr frame
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2015-06-26
Alexey Shvetsov
Fix recent compilation issue in pullcode
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2015-06-25
Erik Lindahl
Fix edr appending and exact continuation
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2015-06-25
Berk Hess
Intermolecular bonded interaction support added
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2015-06-25
Erik Lindahl
Fix binary exact continuation for trajectories
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2015-06-25
Szilard Pall
Add missing macro undef in CUDA NB kernel
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2015-06-25
Roland Schulz
Fix Wundef warnings
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2015-06-25
Teemu Murtola
Move documentation on tool changes from wiki
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2015-06-25
Mark Abraham
Merge "Merge release-5-0 into master"
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2015-06-25
Berk Hess
Reenabled SIMD kernels without cut-offs
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2015-06-25
Mark Abraham
Merge release-5-0 into master
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2015-06-24
Mark Abraham
Merge release-4-6 into release-5-0
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2015-06-24
Erik Lindahl
Avoid accessing hackblocks for x2top
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2015-06-24
Magnus Lundborg
Update header when appending to TNG file.
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2015-06-24
Berk Hess
GPU Ewald table kernel now uses CPU spacing
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2015-06-24
Berk Hess
Avoid GPU selection with GPU emulation
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2015-06-24
Berk Hess
Minor reformatting of SIMD mismatch message
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2015-06-24
Berk Hess
Add sugar to print empty line in printBinaryInformation
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2015-06-23
Erik Lindahl
Updated physical constants from NIST 2010 CODATA
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2015-06-23
Erik Lindahl
Removed buggy -smooth hack in hbond module
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2015-06-22
Berk Hess
Fix g_energy average/RMSD bug
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2015-06-22
Berk Hess
Update launch configuration for physical nodes
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2015-06-22
Roland Schulz
Fix GMX_ALIGNMENT for MSVC 2012 and 2013
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2015-06-22
Berk Hess
Avoid fp exceptions in pair search debug
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2015-06-22
Erik Lindahl
Fix compiler warnings in cmake tests
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2015-06-22
Erik Lindahl
Use MPI_THREAD_FUNNELED when available
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2015-06-22
Roland Schulz
Fix cmake 3.1 warnings with MSVC
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2015-06-22
Erik Lindahl
Fix segfault in random access XTC searching
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2015-06-22
Erik Lindahl
Fix argument order error for g_rmsdist
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2015-06-22
Erik Lindahl
Fix gro errors with PDB insertion codes
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2015-06-22
Berk Hess
Replaced hardware threads by logical cores in output
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2015-06-21
Szilard Pall
fix CPU core oversubscription detection
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2015-06-20
Erik Lindahl
Updated docs for g_gyrate
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2015-06-20
Erik Lindahl
Fix potential buffer overflow in pdb2gmx
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2015-06-20
Erik Lindahl
Disallow infinite epsilon with PME or GB.
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2015-06-20
Erik Lindahl
Remove GMX_MAX_MPI_THREADS
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2015-06-20
Erik Lindahl
Fix reproducibility bug in fft5d
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2015-06-20
Erik Lindahl
Handle multidir/multisim with single argument correctly
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2015-06-19
Alexey Shvetsov
Merge branch 'master' into pygromacs
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2015-06-19
Erik Lindahl
Fix incorrect shift with g_density -center
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2015-06-19
Roland Schulz
Fix missing include
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2015-06-18
Berk Hess
Reduced the cost of the pull communication
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2015-06-18
Mark Abraham
Fix typo in GMX_BUILD_OWN_FFTW message
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2015-06-17
Szilard Pall
fix minor CUDA NB kernel performance regression
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2015-06-17
Teemu Murtola
Minor clean up for refdata.*
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