Commits · v2018-beta2 · jooooow / GROMACS

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Dec 11, 2017
- Second beta release of 2018 · 2e91fcf4
  Mark Abraham authored Dec 05, 2017
  View commits for tag v2018-beta2 v2018-beta2
  2e91fcf4
- Remove duplicated lines from OPLS ffbonded.itp · e21fd969
  Erik Lindahl authored Dec 11, 2017 and Mark Abraham committed Dec 11, 2017
  e21fd969
- Replace intrinsic with inline asm for AVX512 unit test · 391ce917
  Roland Schulz authored Nov 28, 2017 and Mark Abraham committed Dec 11, 2017
  391ce917
- Don't warn about NVML clocks that are at max · 24452f95
  Erik Lindahl authored Dec 10, 2017 and Mark Abraham committed Dec 11, 2017
  24452f95
- Leave NVML use off by default · 3c71c117
  Mark Abraham authored Dec 11, 2017 and Erik Lindahl committed Dec 11, 2017
  3c71c117
- Check for GPU detection support before detecting · 9ee128dc
  Mark Abraham authored Dec 10, 2017 and Erik Lindahl committed Dec 11, 2017
  9ee128dc
- Consume any error produced during GPU detection · 29c059ad
  Mark Abraham authored Dec 10, 2017 and Aleksei Iupinov committed Dec 11, 2017
  29c059ad
- Avoid signed-overflow warning with gcc 7 · bedddd94
  Mark Abraham authored Dec 11, 2017 and Erik Lindahl committed Dec 11, 2017
  bedddd94
- Remove SIMD shift operators · 9437181e
  Mark Abraham authored Dec 11, 2017 and Erik Lindahl committed Dec 11, 2017
  9437181e
- Add grompp note for PR pcouple + position restraints · 011eec72
  Berk Hess authored Dec 09, 2017 and Mark Abraham committed Dec 11, 2017
  011eec72
Dec 10, 2017
- Revert "Disable default-on NVML support in CMake" · b01a1054
  Erik Lindahl authored Dec 10, 2017 and Mark Abraham committed Dec 10, 2017
  b01a1054
- Remove SIMD warning for AMD Zen · cacb3b41
  Berk Hess authored Dec 05, 2017 and Erik Lindahl committed Dec 10, 2017
  cacb3b41
- Tone down note about not pinning threads · 7bc4ec9b
  Berk Hess authored Dec 05, 2017 and Erik Lindahl committed Dec 10, 2017
  7bc4ec9b
- Disable default-on NVML support in CMake · 969fb1d0
  Szilárd Páll authored Dec 08, 2017 and Erik Lindahl committed Dec 10, 2017
  969fb1d0
Dec 08, 2017
- Refine ulp tolerances for some more ewald tests · 03654275
  Mark Abraham authored Dec 08, 2017 and Roland Schulz committed Dec 09, 2017
  03654275
- Correct Shake test tolerances · cbea06cf
  Berk Hess authored Dec 08, 2017 and Roland Schulz committed Dec 09, 2017
  cbea06cf
- Add Viveca Lindahl as contributor · e752568b
  Berk Hess authored Dec 08, 2017 and Aleksei Iupinov committed Dec 08, 2017
  e752568b
- Add information regarding xlc compiler · a590e9e1
  Paul Bauer authored Dec 08, 2017
  a590e9e1
Dec 07, 2017
- Added cool quote from Viveca's defense · b625a415
  Erik Lindahl authored Dec 07, 2017 and Mark Abraham committed Dec 07, 2017
  b625a415
- Fix AWH test accuracy · 4846540b
  Roland Schulz authored Dec 06, 2017 and Mark Abraham committed Dec 07, 2017
  4846540b
- Choose faster nbnxn SIMD kernels on AMD Zen · 1f860f69
  Berk Hess authored Dec 04, 2017 and Mark Abraham committed Dec 07, 2017
  1f860f69
- Fix exp test for ICC in double · 013509bf
  Roland Schulz authored Dec 06, 2017 and Mark Abraham committed Dec 07, 2017
  013509bf
- Fix RelWithAssert with ICC · 82a8b7ba
  Roland Schulz authored Dec 07, 2017 and Mark Abraham committed Dec 07, 2017
  82a8b7ba
- Fix C++11 library check's thread dependency · 60243c3b
  Roland Schulz authored Dec 05, 2017 and Erik Lindahl committed Dec 07, 2017
  60243c3b
- Relaxed precision in spline interpolation tests · a6d24652
  Aleksei Iupinov authored Dec 06, 2017 and Mark Abraham committed Dec 07, 2017
  a6d24652
Dec 06, 2017
- Fix ICC warnings · dda08169
  Roland Schulz authored Dec 06, 2017
  dda08169
- Provide dummy initialization to silence a warning · 9b0f5b40
  Aleksei Iupinov authored Dec 06, 2017 and Berk Hess committed Dec 06, 2017
  9b0f5b40
- Added doxygen note to clarify rounding mode of SIMD · 41531c0f
  Roland Schulz authored Dec 05, 2017
  41531c0f
- Implement alternating GPU wait · 27eef472
  Szilárd Páll authored Oct 27, 2017 and Mark Abraham committed Dec 06, 2017
  27eef472
Dec 05, 2017
- Fix build with cmake 3.10 on Linux · c23d666e
  Alexey Shvetsov authored Dec 01, 2017 and Christoph Junghans committed Dec 06, 2017
  c23d666e
- Do not accept unsupported combination "-pme cpu -pmefft gpu" · c9a374af
  Aleksei Iupinov authored Dec 05, 2017 and Mark Abraham committed Dec 05, 2017
  c9a374af
- Fix mdrun -nb auto -pme auto when GPUs are absent · a0d89bf8
  Mark Abraham authored Dec 05, 2017
  a0d89bf8
- Fix ArrayRef<SimdDInt32> for SSE/AVX128 · 7569ef6d
  Roland Schulz authored Dec 04, 2017 and Mark Abraham committed Dec 05, 2017
  7569ef6d
- Update testing to include cmake 3.10.0 · 629efd1c
  Mark Abraham authored Dec 04, 2017
  629efd1c
- SIMD accelerated Urey-Bradley · 26f57216
  Magnus Lundborg authored Nov 29, 2017 and Mark Abraham committed Dec 05, 2017
  26f57216
- Fix DD exact continuation bug · 700d6f38
  Berk Hess authored Dec 02, 2017 and Mark Abraham committed Dec 05, 2017
  700d6f38
Dec 04, 2017
- Fix pme gather in double with AVX(2)_128 · 19a1ac53
  Berk Hess authored Dec 04, 2017
  19a1ac53
- Reformulate PME solving tests tolerances · 7d75ee8b
  Aleksei Iupinov authored Nov 29, 2017 and Berk Hess committed Dec 04, 2017
  7d75ee8b
- Merge "Merge branch release-2016 into release-2018" into release-2018 · 24f23568
  Berk Hess authored Dec 04, 2017
  
  24f23568
- Fix free_gpu · 315f6f83
  Mark Abraham authored Dec 04, 2017
  315f6f83