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Code for checking xvg files in testutils.
2015-07-29 David van der SpoelCode for checking xvg files in testutils.
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2015-07-29 Erik LindahlFix a table generation bug for pme-shift
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2015-07-28 Erik LindahlMoved second half of gmxana tools to C++
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2015-07-28 Erik LindahlMoved first batch of analysis tool source to C++
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2015-07-28 Roland SchulzConverted 2xnn kernel to C++
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2015-07-28 Erik LindahlConvert support files in gmxana to C++
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2015-07-28 Erik LindahlMoved timing source to C++
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2015-07-26 Mark AbrahamStop mdrun printing potentially undefined value
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2015-07-25 Teemu MurtolaExtract IOptionsContainer from Options
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2015-07-24 Rossen ApostolovConverted correlationfuntcions to C++.
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2015-07-19 Mark AbrahamUpdate advice about grompp -t
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2015-07-18 Teemu MurtolaChange naming convention for C++ interfaces
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2015-07-17 Erik LindahlMoved statistics source to C++
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2015-07-17 Erik LindahlFixed static analyzer warnings
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2015-07-17 Erik LindahlFix incorrect warning about only using single core
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2015-07-15 Carsten KutznerRemoved information about obsolete .edo file format
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2015-07-14 James W. BarnettUpdate example old mdp file in user guide.
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2015-07-14 Erik LindahlMove fileio sources to C++
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2015-07-14 Mark AbrahamConverted gmxpreprocess to compile as C++
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2015-07-14 Erik LindahlMove remaining C files in utility to C++
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2015-07-10 Erik LindahlUse cmakedefine01 for more trivial defines
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2015-07-10 Erik LindahlMoved tools files to C++
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2015-07-09 Erik LindahlMerge "Merge release-5-1 into master"
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2015-07-08 Erik LindahlMove generalized born to C++
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2015-07-08 Mark AbrahamGive bTypePerturbed a valid initial value
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2015-07-08 Berk HessSeparated bonded and Ewald correction threading
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2015-07-08 Erik LindahlMove endian, float format and XDR settings to cmakedefine01
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2015-07-08 Mark AbrahamFix grompp .edr IO estimate for free-energy calcs
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2015-07-08 Erik LindahlCleanup and remove unused SSE2 generalized born code
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2015-07-08 Erik LindahlMove old neighborsearch code to C++
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2015-07-07 Teemu MurtolaWrap uses of thread_mpi/mutex.h
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2015-07-05 Berk HessFix bug in GPU list balancing
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2015-07-04 Teemu MurtolaBump various version numbers
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2015-07-04 Teemu MurtolaMake some unit tests use mock file output
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2015-07-04 Berk HessObey OpenMP thread count limit with tMPI
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2015-07-04 Berk HessFix two PME DLB trigger issues
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2015-07-03 Mark AbrahamFix ThreadMPI GPU assumptions
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2015-07-03 Berk HessCorrect grompp pull warning message
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2015-07-02 Szilard PallFix OpenCL compilation errors.
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2015-07-02 Teemu MurtolaRemove status messages about Sphinx detection
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2015-07-02 Teemu MurtolaMinor include sorting changes
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2015-07-01 Teemu MurtolaClean up unused code from gmxfio
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2015-06-30 Mark AbrahamDocument how to add and use NVML support
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2015-06-30 Mark AbrahamAvoid GPU data race also with OpenCL
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2015-06-30 Berk Hessenabled 1 PP + 1 PME node
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2015-06-30 Berk HessAdd checks for inefficient resource usage
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2015-06-30 Mark AbrahamAdd support for flushing WDDM queue
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2015-06-29 Mark AbrahamMerge "Merge branch release-5-0"
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2015-06-29 Erik LindahlFix OS X openCL builds
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2015-06-29 Erik LindahlFix bugs in gmx dos
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2015-06-29 Erik LindahlReplace functions deprecated in OpenCL 1.2
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2015-06-29 Teemu MurtolaOnly accept exact matches for selection keywords
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2015-06-29 ancaImplement OpenCL support
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2015-06-29 Mark AbrahamAdd MSAN build type
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2015-06-29 Erik LindahlFix bug removing multiple dihedrals in main rtp entries
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2015-06-29 Teemu MurtolaMake some unit tests skip file system access
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2015-06-29 Erik LindahlRemoved gmx protonate tool
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2015-06-29 Berk HessImprove DLB+PME tuning with GPUs
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2015-06-28 Erik LindahlFix double precision reference SIMD and gcc bug
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2015-06-28 Erik LindahlFix one error and compiler warnings with Cuda & clang-3.6
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2015-06-28 Peter KassonAppend _pullx_ and _pullf to pull files when -deffnm...
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2015-06-28 Roland SchulzRemove unused cmake files
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2015-06-28 Roland SchulzDon't use check_library for libm
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2015-06-27 Berk HessImproved the intra-GPU load balancing
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2015-06-27 Szilard PallFix CUDA architecture dependent issues
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2015-06-27 Erik LindahlFix IBM VSX SIMD compiles with xlc
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2015-06-27 Berk HessReduce the use of nbnxn_consts.h
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2015-06-27 Berk HessCorrected nstcalclr/nstfep/nst_repl_ex checks
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2015-06-27 Erik LindahlMerge "Merge release-5-0 into master"
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2015-06-27 Teemu MurtolaDocument tool changes in 5.1
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2015-06-26 Erik LindahlFix compile issues on K computer
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2015-06-26 Berk HessFixed Verlet buffer issue with 2-wide SIMD
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2015-06-26 Erik LindahlFix buffer size issues in string database
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2015-06-26 Mark AbrahamFix mdrun -confout sometimes affecting final .edr frame
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2015-06-25 Berk HessIntermolecular bonded interaction support added
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2015-06-25 Szilard PallAdd missing macro undef in CUDA NB kernel
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2015-06-25 Roland SchulzFix Wundef warnings
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2015-06-25 Teemu MurtolaMove documentation on tool changes from wiki
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2015-06-25 Mark AbrahamMerge "Merge release-5-0 into master"
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2015-06-25 Berk HessReenabled SIMD kernels without cut-offs
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2015-06-24 Erik LindahlAvoid accessing hackblocks for x2top
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2015-06-24 Magnus LundborgUpdate header when appending to TNG file.
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2015-06-24 Berk HessGPU Ewald table kernel now uses CPU spacing
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2015-06-24 Berk HessAvoid GPU selection with GPU emulation
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2015-06-24 Berk HessMinor reformatting of SIMD mismatch message
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2015-06-24 Berk HessAdd sugar to print empty line in printBinaryInformation
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2015-06-23 Erik LindahlUpdated physical constants from NIST 2010 CODATA
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2015-06-23 Erik LindahlRemoved buggy -smooth hack in hbond module
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2015-06-22 Berk HessUpdate launch configuration for physical nodes
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2015-06-22 Roland SchulzFix GMX_ALIGNMENT for MSVC 2012 and 2013
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2015-06-22 Berk HessAvoid fp exceptions in pair search debug
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2015-06-22 Erik LindahlFix compiler warnings in cmake tests
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2015-06-22 Erik LindahlUse MPI_THREAD_FUNNELED when available
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2015-06-22 Roland SchulzFix cmake 3.1 warnings with MSVC
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2015-06-22 Erik LindahlFix segfault in random access XTC searching
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2015-06-22 Erik LindahlFix argument order error for g_rmsdist
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2015-06-22 Erik LindahlFix gro errors with PDB insertion codes
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2015-06-22 Berk HessReplaced hardware threads by logical cores in output
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2015-06-21 Szilard Pallfix CPU core oversubscription detection
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2015-06-20 Erik LindahlUpdated docs for g_gyrate
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The ultimate molecular dynamics simulation package