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Use CMake to propagate versions and hashes to gitlab jobs
2021-08-03
Erik Lindahl
Reorganize COPYING file for auto-detection of licenses
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2021-08-02
Erik Lindahl
Add LICENSE file to make GitLab detect LGPL v2.1
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2020-11-24
Erik Lindahl
Fix frexp() for ARM neon SIMD.
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2020-11-24
Erik Lindahl
Make sure frexp() returns correct for argument 0.0
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2020-10-19
Erik Lindahl
New Twitter-based quote
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2020-10-07
Erik Lindahl
New release, new quotes!
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2020-09-15
Erik Lindahl
Enable GMX_GPU=SYCL compiles
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2020-09-15
Erik Lindahl
Fix minor warnings noticed by Intel compilers
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2020-08-20
Erik Lindahl
Enable CI testing of OpenAPI / OpenCL
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2020-08-13
Erik Lindahl
CMake SYCL & Intel OpenMP handling
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2020-08-04
Erik Lindahl
Simplified uniform GPU selection in CMake
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2020-06-17
Erik Lindahl
Simplified uniform GPU selection in CMake
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2020-06-15
Erik Lindahl
Replace trivalue options with plain booleans
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2020-06-11
Erik Lindahl
Replace trivalue options with plain booleans
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2020-06-10
Erik Lindahl
Replace automatic rdtscp checks with boolean option
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2020-06-09
Erik Lindahl
Avoid using AUTO settings in CI builds
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2020-06-03
Erik Lindahl
Remove 'register' storage class in clFFT
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2020-05-25
Erik Lindahl
Fix warnings on llvm 11 compilers
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2020-01-07
Erik Lindahl
Write TPR body as opaque XDR data in big-endian format
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2020-01-01
Erik Lindahl
Add link to paper explaining GROMOS twin-range issues.
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2019-12-29
Erik Lindahl
Write TPR body as opaque XDR data in big-endian format
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2019-11-13
Erik Lindahl
Updated physical constants to CODATA 2018
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2019-11-06
Erik Lindahl
Work around broken Apple compilers in Mac OS 10.15
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2019-11-06
Erik Lindahl
Work around broken Apple compilers in Mac OS 10.15
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2019-09-13
Erik Lindahl
Add rounding correction to unsafe simd exp tests too
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2019-09-13
Erik Lindahl
Fix clang tidy warnings in SIMD code
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2019-09-12
Erik Lindahl
Adjust test range and fix singleaccuracy tests
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2019-09-12
Erik Lindahl
Added SIMD cbrt and invcbrt functions
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2019-09-12
Erik Lindahl
Added SIMD log2 and pow math functions
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2019-09-12
Erik Lindahl
Update SIMD math tests and improve accuracy
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2019-09-03
Erik Lindahl
Fix CPU detection and SIMD on modern Mac/cmake combos
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2019-08-30
Erik Lindahl
Fix CPU detection and SIMD on modern Mac/cmake combos
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2019-08-29
Erik Lindahl
Some quotes I bumped into last week
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2019-08-23
Erik Lindahl
Default to AVX2_256 SIMD for Zen2
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2019-08-20
Erik Lindahl
Avoid using GMX_SIMD macros to detect _mm_pause()
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2019-06-09
Erik Lindahl
More quotes
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2019-05-16
Erik Lindahl
Added more quotes
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2018-08-14
Erik Lindahl
Fix SIMD anyTrue bug, and add better unit test
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2018-06-06
Erik Lindahl
Use default CMake path variables
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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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2018-01-10
Erik Lindahl
Improve pdb2gmx for nonstandard residue types
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2018-01-10
Erik Lindahl
Clarified gmx rmsf documentation
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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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2018-01-04
Erik Lindahl
Improve frame time/step handling in trjconv
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2018-01-04
Erik Lindahl
Implement changes for CMake policy 0068
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2018-01-03
Erik Lindahl
Fix trjconv for tdump<frame timestep
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2018-01-03
Erik Lindahl
Fix index error in gmx chi
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2018-01-03
Erik Lindahl
Fix complexity for large exclusion orders
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2018-01-03
Erik Lindahl
Don't allow multiple energy groups for GPU runs
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2018-01-03
Erik Lindahl
Remove duplications in GMXLIB search paths
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2018-01-03
Erik Lindahl
Avoid FTZ triggering simd test failures
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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
Erik Lindahl
Fix OpenCL compiles on Mac OS
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2018-01-02
Erik Lindahl
Improve manual from comments by Gang Liu
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2018-01-02
Erik Lindahl
Make it explicit that time units apply to begin/end...
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2018-01-02
Erik Lindahl
Don't require matching names between rtp and tdb files
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2018-01-02
Erik Lindahl
Don't write reference pull group 0 to log
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2018-01-01
Erik Lindahl
Fix gmx density for non-mass calculations
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2018-01-01
Erik Lindahl
Clarify XTC error message
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2017-12-26
Erik Lindahl
Fix builds on ARM & clarify (ARM) GPU support
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2017-12-19
Erik Lindahl
Use reduced default tolerances for tpx comparison
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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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2017-12-14
Erik Lindahl
Fix PBC error in gmx_spatial
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2017-12-12
Erik Lindahl
Documented power spectrum to gmx velacc
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2017-12-12
Erik Lindahl
Require TPR file for gmx cluster
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2017-12-12
Erik Lindahl
Disallow ascii formats for gmx trjcat
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2017-12-11
Erik Lindahl
Remove duplicated lines from OPLS ffbonded.itp
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2017-12-11
Erik Lindahl
Don't warn about NVML clocks that are at max
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2017-12-10
Erik Lindahl
Revert "Disable default-on NVML support in CMake"
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2017-12-07
Erik Lindahl
Added cool quote from Viveca's defense
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2017-12-04
Erik Lindahl
Fix compilation issues for AVX-512
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2017-11-28
Erik Lindahl
Fix AVX-512 SIMD test for C
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2017-11-28
Erik Lindahl
Improve status messages for SIMD checks
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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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2017-11-21
Erik Lindahl
Separate SIMD flag detection from management
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2017-11-12
Erik Lindahl
Only issue FFT warning messages on changes
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2017-09-12
Erik Lindahl
Improve accuracy of SIMD exp for small args
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2017-09-04
Erik Lindahl
More SIMD math argument checking, added unsafe options
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2017-08-28
Erik Lindahl
Improved SIMD test data to use all bits
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2017-06-26
Erik Lindahl
Fix ARM NEON simd debug builds
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2017-06-13
Erik Lindahl
More quotes
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2017-05-23
Erik Lindahl
Updated cool quotes
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2017-04-17
Erik Lindahl
Fixed AVX-512F compiler flags
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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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2017-03-14
Erik Lindahl
Fix gcc compiles of AVX-512 SIMD
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2017-02-09
Erik Lindahl
Work around false xlc-13.1.5 bug in SIMD test
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2016-10-17
Erik Lindahl
New classes for spline interpolation tables
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2016-09-07
Erik Lindahl
Bump oldest cmake, compiler and CUDA versions required
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2016-08-05
Erik Lindahl
Fix proper relative tolerance checking in testutils
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2016-07-11
Erik Lindahl
Fix membed with partial revert of 29943f
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2016-07-09
Erik Lindahl
Hardware detection clean-up and pre/post-processing
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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
Add detection for ARMv7 cycle counter support
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2016-07-08
Erik Lindahl
Work around compiler issue with random test
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