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Fix segfault with old tprs processing internal parameters
2019-08-17
Christian Blau
Fix segfault with old tprs processing internal parameters
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2019-08-15
Mark Abraham
Remove run-time check from calc_shifts
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2019-08-14
Christian Blau
Internal parameter storage for IMDModules
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2019-08-14
Artem Zhmurov
BugFix: Zeroing the padded area of coordinates vectors...
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2019-08-13
Mark Abraham
Remove workaround for buggy cmake
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2019-06-09
Erik Lindahl
More quotes
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2019-02-04
Roland Schulz
Replace compat::make_unique with std::make_unique
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2019-02-04
Christian Blau
mdspan - free begin and end functions
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2019-02-04
Christian Blau
multidimensional array - bugfix swap
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2018-12-31
Szilárd Páll
Add CUDA CC 7.5 (Turing) support with nvcc
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2018-12-27
Paul Bauer
Document OpenCL timer issue.
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2018-12-26
Christian Blau
mdspan - basic_mdspan and mdspan declaration
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2018-12-20
Christian Blau
mdspan - basic accessor policy
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2018-12-20
Christian Blau
mdspan - mapping for right layout
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2018-12-04
Christian Blau
mdspan - extents of multidimensional arrays.
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2018-11-22
Christian Blau
mdspan - basic infrastructure
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2018-10-31
Paul Bauer
Add equation numbers in reference manual
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2018-09-30
Bernhard M. Wiedemann
Do not gather CPU, user and host info about the build...
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2018-08-14
Erik Lindahl
Fix SIMD anyTrue bug, and add better unit test
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2018-08-06
Kevin Boyd
Fix gmx solvate topology updating
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2018-08-04
Kevin Boyd
Support hwloc 2.x.x
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2018-07-30
Szilárd Páll
Improve the robustness of the nvcc CMake check
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2018-07-30
Szilárd Páll
Fix nvcc host compiler check triggering
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2018-06-07
Paul Bauer
Change use of t_inpfile to std::vector
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2018-06-07
Paul Bauer
Remove macros in input file reading
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2018-06-06
Kevin Boyd
Added to PME on GPU information in mdrun performance
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2018-06-06
Viveca Lindahl
Make sure that the value of awh-nsamples-update is...
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2018-06-06
Erik Lindahl
Use default CMake path variables
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2018-06-06
Paul Bauer
Fix PQR file output
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2018-06-06
Erik Lindahl
Bump GMX_BUILD_OWN_FFTW to 3.3.8 to avoid bugs
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2018-06-05
Mark Abraham
Fixed enemat when .edr had no matching energy groups
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2018-06-05
Mark Abraham
Improved docs for gmx mindist -pi
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2018-03-12
Mark Abraham
Test gcc-6 and cuda-9.0
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2018-01-05
Erik Lindahl
Test that nvcc/host compiler combo works
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2018-01-05
Erik Lindahl
Make TNG writing work with multiple identical steps
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2018-01-05
Erik Lindahl
Add AVX_512 and KNC symbols to FFTW SIMD test
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2018-01-05
Mark Abraham
Remove FindCUDA from source tarball
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2018-01-03
Mark Abraham
Add cool quote
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2018-01-03
Erik Lindahl
Fix complexity for large exclusion orders
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2018-01-03
Mark Abraham
Fix duplicate warning
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2018-01-03
Erik Lindahl
Don't allow multiple energy groups for GPU runs
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2018-01-02
Erik Lindahl
Document required position restraint files
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2018-01-02
Erik Lindahl
Allow empty lines in hdb files
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2018-01-02
Mark Abraham
Fix membed by calling the proper mtop finalization...
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2018-01-01
Erik Lindahl
Clarify XTC error message
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2017-12-29
Mark Abraham
Separate canDetectGpus and findGpus futher, and fix...
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2017-12-28
Roland Schulz
Replace GMX_ALIGNED with alignas and SIMD alignment...
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2017-12-20
Carsten Kutzner
Destruct MDModules/force providers prior to calling...
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2017-12-20
Aleksei Iupinov
Remove potentially wrong "per user request" note from...
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2017-12-15
Roland Schulz
Remove incorrect/misleading OpenMP message
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2017-12-15
Roland Schulz
Revert "Use table Ewald for Skylake"
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2017-12-15
Mark Abraham
Make OpenCL implementation of gpu_utils tests conform
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2017-12-14
Mark Abraham
Avoid confusing message at end of non-dynamical runs
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2017-12-14
Mark Abraham
Fix return values of frame-reading functions
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2017-12-14
Mark Abraham
Make AVX-512 CMake detction work
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2017-12-14
Paul Bauer
Remove PBC before generating TPR with group scheme
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2017-12-14
Roland Schulz
Simplify CMAP loop
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2017-12-14
Erik Lindahl
Work around AVX-512 issues in gcc-5.4 and 7.1
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2017-12-12
Erik Lindahl
Documented power spectrum to gmx velacc
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2017-12-12
Berk Hess
Check for large energy at first step
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2017-12-12
Berk Hess
Avoid yelling about thread pinning twice
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2017-12-11
Mark Abraham
Leave NVML use off by default
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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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