GROMACS development

09/13/2019

10:43 PM GROMACS Revision 0519bcf8: Add rounding correction to unsafe simd exp tests too

This was already present for the safe-version tests,
but when modifying the test limits of the unsafe version
we need...

08:25 PM GROMACS Revision 5837f1c9: Fix clang tidy warnings in SIMD code

Replace integer division and asserting it is
evenly divisible with using the divided constant
and multiplication to a...

09/12/2019

03:50 PM GROMACS Revision edf39abd: Adjust test range and fix singleaccuracy tests

This changes the limit of exp() tests by one ulp
to account for rounding that leads to tests failing
for a single val...

06:55 AM GROMACS Revision 85696d45: Added SIMD cbrt and invcbrt functions

To be used in free energy kernels.
Change-Id: I074e27f7b050b37f273dbf703ff915c9c20e8c97

02:28 AM GROMACS Revision 473b22e4: Added SIMD log2 and pow math functions

To be used in SIMD free energy kernels
Change-Id: I3c05dcc01ec56ed790cfedc543a75c17468ca284

02:27 AM GROMACS Revision 55522e38: Update SIMD math tests and improve accuracy

Improve the SIMD math function test by selecting
points to be equidistant in IEEE754 bit-space, and
specify test rang...

09/03/2019

05:31 AM GROMACS Revision 7dc675c6: Fix CPU detection and SIMD on modern Mac/cmake combos

With recent versions of cmake on Mac, the CPU detection
program failed to compile since it was very fragile (buggy)
w...

08/30/2019

09:39 PM GROMACS Revision 60091c8d: Fix CPU detection and SIMD on modern Mac/cmake combos

With recent versions of cmake on Mac, the CPU detection
program failed to compile since it was very fragile (buggy)
w...

08/29/2019

03:05 PM GROMACS Revision 8d7811b1: Some quotes I bumped into last week

Change-Id: I071d73bbdf9dca016d5d229baaad9db770509067

08/24/2019

06:36 PM GROMACS Bug #2884: GROMACS can not reproduce properties with the GROMOS force fields

NB: Multiple-time-step integration does indeed work fine when implemented as a proper symplectic trotter factorisatio...