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Check for GPU detection support before detecting
2017-12-11
Mark Abraham
Check for GPU detection support before detecting
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2017-12-11
Mark Abraham
Avoid signed-overflow warning with gcc 7
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2017-12-11
Mark Abraham
Remove SIMD shift operators
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2017-12-10
Berk Hess
Remove SIMD warning for AMD Zen
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2017-12-10
Berk Hess
Tone down note about not pinning threads
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2017-12-10
Szilárd Páll
Disable default-on NVML support in CMake
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2017-12-07
Roland Schulz
Fix C++11 library check's thread dependency
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2017-12-03
Berk Hess
Clear vsite velocities for simple integrators
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2017-12-03
Mark Abraham
Fix fft5d pinning
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2017-12-02
Berk Hess
Avoid assertion failure in AWH
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2017-11-29
Berk Hess
Change the GPU SMT cut-off to quadratic
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2017-11-28
Erik Lindahl
Fix AVX-512 SIMD test for C
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2017-11-27
Aleksei Iupinov
Do not force separate PME rank to recompute reciprocal...
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2017-11-27
Erik Lindahl
Test more AVX-512F instructions before enabling support
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2017-11-24
Erik Lindahl
Detect AVX-512 FMA units to choose best SIMD
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2017-11-24
Berk Hess
Limit SMT with PME on GPU
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2017-11-20
Viveca Lindahl
Add reading and writing to AWH module
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2017-11-20
Mark Abraham
Fix nightly matrix config
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2017-11-19
Berk Hess
Add SIMD for AWH
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2017-11-18
Magnus Lundborg
Added Magnus Lundborg as contributor in the manual.
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2017-11-18
Aleksei Iupinov
Asynchronous CUDA transfers are asserted to always...
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2017-11-10
Roland Schulz
Revert "Use -mavx2 -mfma instead of -march with AVX2"
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2017-11-08
Roland Schulz
Fix scalar blend
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2017-11-08
Magnus Lundborg
Update to TNG v 1.8.1
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2017-09-09
Berk Hess
Avoid inf in SIMD double sqrt()
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2017-07-19
Mark Abraham
Improve CMake implementation for GMX_SIMD
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2017-06-29
Teemu Murtola
Generalize IForceProvider
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2017-06-15
Szilárd Páll
Allow disabling the explicit use of CUDA textures
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2017-06-14
Mark Abraham
Simplify reporting from init_gpu
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2017-06-13
Erik Lindahl
More quotes
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2017-06-07
Vedran Miletić
Document floating-point arithmetic
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2017-05-29
Szilárd Páll
Quotes are cool, typo-free ones are even "cooler"
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2017-05-27
Mark Abraham
Quotes from Gottingen workshop
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2017-05-14
Berk Hess
Fix bugs in double Simd4 implementations
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2017-03-19
Erik Lindahl
Use OpenMP up to 16 threads with AMD Ryzen
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2017-03-19
Erik Lindahl
128-bit AVX2 SIMD for AMD Ryzen
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2017-03-19
Mark Abraham
Fix string handling for gcc 7
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2017-03-14
Erik Lindahl
Fix gcc compiles of AVX-512 SIMD
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2017-02-14
Mark Abraham
Fix handling of previous virials
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2017-02-10
Roland Schulz
Remove duplicate AVX512 gather definitions
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2017-02-09
Erik Lindahl
Work around false xlc-13.1.5 bug in SIMD test
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2017-02-09
Mark Abraham
Remove EST_DISTR from state.h
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2017-02-09
Mark Abraham
Enhance warninp
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2017-02-08
Roland Schulz
AVX512: Use double-sized gather for pairs of floats
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2017-02-07
Mark Abraham
Introduced system preparation section to user guide
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2017-02-03
David van der Spoel
Fixes SEGV in gmx order.
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2017-01-11
Roland Schulz
Tidy: modernize-use-nullptr
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2016-11-03
Roland Schulz
Supress ICC 16 on Windows false postives
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2016-10-30
Teemu Murtola
Support normalizing values in KeyValueTree
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2016-10-30
Roland Schulz
Replace qsort/bsearch with std::sort/lower_bound
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2016-10-11
Mark Abraham
Update for FFTW 3.3.5
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2016-09-26
David van der Spoel
Fixes issue with Release build in correlation functions.
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2016-09-18
Roland Schulz
Fix math-test false positive
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2016-09-18
Roland Schulz
Better optimized ICC release flags
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2016-09-12
Mark Abraham
Preliminary clean up of NVML code
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2016-09-12
Berk Hess
Add const to thread-MPI functions
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2016-09-12
Vedran Miletić
Document wallcycle counters and subcounters
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2016-09-12
Teemu Murtola
Fix various memory leaks
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2016-07-31
James Graham
Avoid blank line in writing index file
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2016-07-30
Roland Schulz
Update GCC version for reference build
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2016-07-30
Vedran Miletić
Document gmx_cgsort_t and gmx_domdec_sort_t structs
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2016-07-09
Erik Lindahl
Prevent fragile use cases of checkpoint appending
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2016-07-08
Erik Lindahl
Update affinity checking for Intel compiler
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2016-07-08
Erik Lindahl
Work around compiler issue with random test
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2016-07-08
Szilárd Páll
Add PDF metadata to the manual
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2016-07-07
Erik Lindahl
Reduce hwloc & cpuid test requirements
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2016-07-07
Teemu Murtola
Change handling for missing releng docs
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2016-07-07
Szilárd Páll
Add user guide info on CUDA application clocks
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2016-07-07
Mark Abraham
Fix build if libcuda is found but nvcc is not
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2016-06-07
Semen Yesylevskyy
Added manual section about embedding proteins to membranes.
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2016-06-05
Szilárd Páll
Add support for CUDA CC 6.0/6.1
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2016-06-03
Berk Hess
Handle partially frozen and constrained atoms
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2016-06-02
Szilárd Páll
Add env. var. to enable OpenCL caching
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2016-06-02
Szilárd Páll
Fix OpenCL binary cache file name generation
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2016-06-02
Roland Schulz
Fix ICC 16u3 build
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2016-06-02
Patrick Welche
Ensure IMD include dependencies work
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2016-05-29
Mark Abraham
Simplified and updated OpenCL compilation
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2016-05-23
Berk Hess
Fix bug in v-rescale thermostat & replica exchange
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2016-05-10
Erik Lindahl
Fixed large file issue on 32-bit platforms
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2016-05-08
Berk Hess
Update mdrun termination info
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2016-04-03
Berk Hess
Correct nrdf for 1D/2D systems
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2015-12-24
Erik Lindahl
Extended SIMD, implementation for IBM Power7/8 VSX
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2015-12-21
Erik Lindahl
Extended SIMD, implementation for BlueGene/Q
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2015-12-21
Erik Lindahl
Extended SIMD implementation for 256-bit AVX and AVX2
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2015-12-16
Erik Lindahl
Next-generation SIMD module, reference implementation
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2015-10-30
Erik Lindahl
Break dependence of group kernels on simd module
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2015-09-30
Roland Schulz
Require C++11
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2015-08-13
Mark Abraham
Re-enable multi-GPU support in OpenCL for thread MPI
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2015-08-05
Erik Lindahl
Fix PGI compiler flag
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2015-07-27
Erik Lindahl
Moved additional gmxlib sources to C++
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2015-07-26
Mark Abraham
Convert some mdrun utility code to C++
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2015-07-26
Erik Lindahl
Merge branch release-5-1
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2015-07-07
Erik Lindahl
Move QMMM source to C++
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2015-07-05
Berk Hess
Fix DD DLB state issue
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2015-06-27
Erik Lindahl
Fix single-prec. softcore issue in 4.6 branch
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2015-02-20
Erik Lindahl
Famous quote from Colleen McCullough
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2015-02-20
Erik Lindahl
Added two pop-culture quotes from Andy Warhol.
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2014-09-20
Erik Lindahl
Fix RelWithDebInfo name bugs, and use full optimization.
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2014-09-02
Erik Lindahl
Fixed string var expansion in CMake due to CMP0053
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2014-08-10
Erik Lindahl
Make internal BLAS/LAPACK messages less noisy
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