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Leave NVML use off by default
2017-12-11 Mark AbrahamLeave NVML use off by default
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2017-12-11 Mark AbrahamCheck for GPU detection support before detecting
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2017-12-11 Mark AbrahamAvoid signed-overflow warning with gcc 7
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2017-12-11 Mark AbrahamRemove SIMD shift operators
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2017-12-10 Berk HessRemove SIMD warning for AMD Zen
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2017-12-10 Berk HessTone down note about not pinning threads
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2017-12-10 Szilárd PállDisable default-on NVML support in CMake
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2017-12-07 Roland SchulzFix C++11 library check's thread dependency
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2017-12-03 Berk HessClear vsite velocities for simple integrators
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2017-12-03 Mark AbrahamFix fft5d pinning
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2017-12-02 Berk HessAvoid assertion failure in AWH
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2017-11-29 Berk HessChange the GPU SMT cut-off to quadratic
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2017-11-28 Erik LindahlFix AVX-512 SIMD test for C
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2017-11-27 Aleksei IupinovDo not force separate PME rank to recompute reciprocal...
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2017-11-27 Erik LindahlTest more AVX-512F instructions before enabling support
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2017-11-24 Erik LindahlDetect AVX-512 FMA units to choose best SIMD
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2017-11-24 Berk HessLimit SMT with PME on GPU
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2017-11-20 Viveca LindahlAdd reading and writing to AWH module
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2017-11-20 Mark AbrahamFix nightly matrix config
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2017-11-19 Berk HessAdd SIMD for AWH
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2017-11-18 Magnus LundborgAdded Magnus Lundborg as contributor in the manual.
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2017-11-18 Aleksei IupinovAsynchronous CUDA transfers are asserted to always...
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2017-11-10 Roland SchulzRevert "Use -mavx2 -mfma instead of -march with AVX2"
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2017-11-08 Roland SchulzFix scalar blend
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2017-11-08 Magnus LundborgUpdate to TNG v 1.8.1
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2017-09-09 Berk HessAvoid inf in SIMD double sqrt()
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2017-07-19 Mark AbrahamImprove CMake implementation for GMX_SIMD
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2017-06-29 Teemu MurtolaGeneralize IForceProvider
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2017-06-15 Szilárd PállAllow disabling the explicit use of CUDA textures
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2017-06-14 Mark AbrahamSimplify reporting from init_gpu
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2017-06-13 Erik LindahlMore quotes
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2017-06-07 Vedran MiletićDocument floating-point arithmetic
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2017-05-29 Szilárd PállQuotes are cool, typo-free ones are even "cooler"
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2017-05-27 Mark AbrahamQuotes from Gottingen workshop
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2017-05-14 Berk HessFix bugs in double Simd4 implementations
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2017-03-19 Erik LindahlUse OpenMP up to 16 threads with AMD Ryzen
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2017-03-19 Erik Lindahl128-bit AVX2 SIMD for AMD Ryzen
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2017-03-19 Mark AbrahamFix string handling for gcc 7
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2017-03-14 Erik LindahlFix gcc compiles of AVX-512 SIMD
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2017-02-14 Mark AbrahamFix handling of previous virials
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2017-02-10 Roland SchulzRemove duplicate AVX512 gather definitions
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2017-02-09 Erik LindahlWork around false xlc-13.1.5 bug in SIMD test
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2017-02-09 Mark AbrahamRemove EST_DISTR from state.h
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2017-02-09 Mark AbrahamEnhance warninp
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2017-02-08 Roland SchulzAVX512: Use double-sized gather for pairs of floats
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2017-02-07 Mark AbrahamIntroduced system preparation section to user guide
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2017-02-03 David van der SpoelFixes SEGV in gmx order.
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2017-01-11 Roland SchulzTidy: modernize-use-nullptr
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2016-11-03 Roland SchulzSupress ICC 16 on Windows false postives
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2016-10-30 Teemu MurtolaSupport normalizing values in KeyValueTree
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2016-10-30 Roland SchulzReplace qsort/bsearch with std::sort/lower_bound
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2016-10-11 Mark AbrahamUpdate for FFTW 3.3.5
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2016-09-26 David van der SpoelFixes issue with Release build in correlation functions.
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2016-09-18 Roland SchulzFix math-test false positive
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2016-09-18 Roland SchulzBetter optimized ICC release flags
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2016-09-12 Mark AbrahamPreliminary clean up of NVML code
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2016-09-12 Berk HessAdd const to thread-MPI functions
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2016-09-12 Vedran MiletićDocument wallcycle counters and subcounters
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2016-09-12 Teemu MurtolaFix various memory leaks
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2016-07-31 James GrahamAvoid blank line in writing index file
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2016-07-30 Roland SchulzUpdate GCC version for reference build
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2016-07-30 Vedran MiletićDocument gmx_cgsort_t and gmx_domdec_sort_t structs
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2016-07-09 Erik LindahlPrevent fragile use cases of checkpoint appending
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2016-07-08 Erik LindahlUpdate affinity checking for Intel compiler
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2016-07-08 Erik LindahlWork around compiler issue with random test
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2016-07-08 Szilárd PállAdd PDF metadata to the manual
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2016-07-07 Erik LindahlReduce hwloc & cpuid test requirements
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2016-07-07 Teemu MurtolaChange handling for missing releng docs
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2016-07-07 Szilárd PállAdd user guide info on CUDA application clocks
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2016-07-07 Mark AbrahamFix build if libcuda is found but nvcc is not
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2016-06-07 Semen YesylevskyyAdded manual section about embedding proteins to membranes.
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2016-06-05 Szilárd PállAdd support for CUDA CC 6.0/6.1
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2016-06-03 Berk HessHandle partially frozen and constrained atoms
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2016-06-02 Szilárd PállAdd env. var. to enable OpenCL caching
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2016-06-02 Szilárd PállFix OpenCL binary cache file name generation
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2016-06-02 Roland SchulzFix ICC 16u3 build
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2016-06-02 Patrick WelcheEnsure IMD include dependencies work
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2016-05-29 Mark AbrahamSimplified and updated OpenCL compilation
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2016-05-23 Berk HessFix bug in v-rescale thermostat & replica exchange
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2016-05-10 Erik LindahlFixed large file issue on 32-bit platforms
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2016-05-08 Berk HessUpdate mdrun termination info
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2016-04-03 Berk HessCorrect nrdf for 1D/2D systems
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2015-12-24 Erik LindahlExtended SIMD, implementation for IBM Power7/8 VSX
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2015-12-21 Erik LindahlExtended SIMD, implementation for BlueGene/Q
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2015-12-21 Erik LindahlExtended SIMD implementation for 256-bit AVX and AVX2
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2015-12-16 Erik LindahlNext-generation SIMD module, reference implementation
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2015-10-30 Erik LindahlBreak dependence of group kernels on simd module
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2015-09-30 Roland SchulzRequire C++11
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2015-08-13 Mark AbrahamRe-enable multi-GPU support in OpenCL for thread MPI
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2015-08-05 Erik LindahlFix PGI compiler flag
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2015-07-27 Erik LindahlMoved additional gmxlib sources to C++
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2015-07-26 Mark AbrahamConvert some mdrun utility code to C++
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2015-07-26 Erik LindahlMerge branch release-5-1
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2015-07-07 Erik LindahlMove QMMM source to C++
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2015-07-05 Berk HessFix DD DLB state issue
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2015-06-27 Erik LindahlFix single-prec. softcore issue in 4.6 branch
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2015-02-20 Erik LindahlFamous quote from Colleen McCullough
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2015-02-20 Erik LindahlAdded two pop-culture quotes from Andy Warhol.
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2014-09-20 Erik LindahlFix RelWithDebInfo name bugs, and use full optimization.
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2014-09-02 Erik LindahlFixed string var expansion in CMake due to CMP0053
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The ultimate molecular dynamics simulation package