Commits · 54b7eec9575428d23d9f093f2ba0fee67b3cba81 · tsoc / openmm

08 Apr, 2013 1 commit
- Reduced memory use for random numbers, eliminated unnecessary calculation when... · 54b7eec9
  Peter Eastman authored Apr 08, 2013
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Reduced memory use for random numbers, eliminated unnecessary calculation when generating random numbers
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  54b7eec9
05 Apr, 2013 2 commits
- Improved performance of CCMA · c0a43bfc
  Peter Eastman authored Apr 05, 2013
  
  c0a43bfc
- Made some test cases (hopefully) more robust · 022a0190
  Peter Eastman authored Apr 05, 2013
  
  022a0190
04 Apr, 2013 1 commit
- Ensure that CUDA is chosen over OpenCL when both are available · 4e50d721
  Peter Eastman authored Apr 04, 2013
  
  4e50d721
03 Apr, 2013 1 commit
- Fixed reorderAtoms so that it always uses double precision periodicBoxSizeDouble. · aee19db2
  Yutong Zhao authored Apr 03, 2013
  
  aee19db2
02 Apr, 2013 2 commits
- Modified some stochastic test cases to fail less often · 9b2b0cad
  Peter Eastman authored Apr 02, 2013
  
  9b2b0cad
- Modified some stochastic test cases to fail less often · 0529f325
  Peter Eastman authored Apr 02, 2013
  
  0529f325
29 Mar, 2013 2 commits
- Fixed failing test cases · 0ea02ab9
  Peter Eastman authored Mar 29, 2013
  
  0ea02ab9
- Improved test cases: use symmetric difference to approximate force instead of one sided difference · aefe9a9f
  Peter Eastman authored Mar 29, 2013
  
  aefe9a9f
28 Mar, 2013 3 commits
- Added platform properties to report the CUDA/OpenCL device name and OpenCL platform name · 0f83704f
  Peter Eastman authored Mar 28, 2013
  
  0f83704f
- Added Context::setState() · 4d75af9f
  Peter Eastman authored Mar 28, 2013
  
  4d75af9f
- In double precision mode, compute erfc() exactly instead of approximating it · 403b2595
  Peter Eastman authored Mar 28, 2013
  
  403b2595
27 Mar, 2013 1 commit
- Fixed errors in mixed precision mode · 613bd77b
  Peter Eastman authored Mar 27, 2013
  
  613bd77b
25 Mar, 2013 1 commit
- Fixed error in mixed precision mode · 6f7c46b4
  Peter Eastman authored Mar 25, 2013
  
  6f7c46b4
23 Mar, 2013 1 commit
- Fixed errors in mixed precision mode · 85f8a7e2
  Peter Eastman authored Mar 23, 2013
  
  85f8a7e2
22 Mar, 2013 2 commits
- Replaced lots of tabs with spaces · b723e4af
  Peter Eastman authored Mar 22, 2013
  
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- Merged 5.1Optimizations branch back to trunk · 93c467b2
  Peter Eastman authored Mar 22, 2013
  
  93c467b2
26 Feb, 2013 2 commits
- Forgot message on last commit. This fixes write/create checkpoint for systems without a RNG. · 29a301b4
  Yutong Zhao authored Feb 26, 2013
  
  29a301b4
- No commit message · eded2c6c
  Yutong Zhao authored Feb 26, 2013
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No commit message
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  eded2c6c
19 Feb, 2013 1 commit

Fixes uninitialized bits occurring in the PaddedNumAtoms regions by properly... · 9bf57c0b

Yutong Zhao authored Feb 19, 2013

Fixes uninitialized bits occurring in the PaddedNumAtoms regions by properly constructing them. This should hopefully get rid of some of the NaN errors we've been seeing.

9bf57c0b

11 Jan, 2013 1 commit
- Fixed a segfault in mixed precision mode · 77e0274d
  Peter Eastman authored Jan 11, 2013
  
  77e0274d
10 Jan, 2013 1 commit
- Improved test cases for variable time step integrators · 30fa6ecb
  Peter Eastman authored Jan 10, 2013
  
  30fa6ecb
07 Jan, 2013 1 commit
- Fixed crashes in variable time step integrators · 042b8c2c
  Peter Eastman authored Jan 07, 2013
  
  042b8c2c
14 Dec, 2012 1 commit

When converting to fixed point, multiply by 0x100000000 instead of 0xFFFFFFFF.... · 18355094

Peter Eastman authored Dec 14, 2012

When converting to fixed point, multiply by 0x100000000 instead of 0xFFFFFFFF.  This should be (very very slightly) more accurate, since its reciprocal can be exactly represented in floating point.

18355094

12 Dec, 2012 1 commit
- Fixed compilation errors on Windows · b256555e
  Peter Eastman authored Dec 12, 2012
  
  b256555e
07 Dec, 2012 1 commit
- CustomGBForce was storing computed values in single precision even when double was requested · 76f2e0b4
  Peter Eastman authored Dec 07, 2012
  
  76f2e0b4
27 Nov, 2012 1 commit
- Fixed errors in AMD implementation of GB · 0df0e673
  Peter Eastman authored Nov 27, 2012
  
  0df0e673
22 Nov, 2012 1 commit
- Avoid errors in updateParametersInContext() when a force contains no bonds. · 6a14b5b1
  Peter Eastman authored Nov 22, 2012
  
  6a14b5b1
16 Nov, 2012 1 commit
- Fixed failing test cases · 549d62bd
  Peter Eastman authored Nov 16, 2012
  
  549d62bd
15 Nov, 2012 1 commit
- Reverted to April revision - added in #if to resolve MSVC nativeKernel error. · b8b2e1ef
  Yutong Zhao authored Nov 15, 2012
  
  b8b2e1ef
05 Nov, 2012 1 commit
- Fixed compilation errors on Windows · 99bca8c1
  Peter Eastman authored Nov 05, 2012
  
  99bca8c1
01 Nov, 2012 1 commit
- Fixed lots of bugs found by mixed/double precision test cases · 490cc912
  Peter Eastman authored Nov 01, 2012
  
  490cc912
31 Oct, 2012 1 commit
- OpenCL and CUDA tests are run three times, once for each precision model · 3c8adf0c
  Peter Eastman authored Oct 31, 2012
  
  3c8adf0c
30 Oct, 2012 3 commits
- Added Context::applyVelocityConstraints() and Context::setVelocitiesToTemperature() · 8cc22e17
  Peter Eastman authored Oct 30, 2012
  
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- Patched in #ifdef to fix __cdecl and __stdcall FncPtr incompatibilities. · 15387c32
  Yutong Zhao authored Oct 30, 2012
  
  15387c32
- Fixed bug where MonteCarloBarostat would cause molecules to be reordered (see bug 1753) · bcd378a5
  Peter Eastman authored Oct 30, 2012
  
  bcd378a5
26 Oct, 2012 1 commit
- Bug fixes · 61bb8786
  Peter Eastman authored Oct 26, 2012
  
  61bb8786
25 Oct, 2012 1 commit
- Kinetic energy is computed by the Integrator so it can adjust for leapfrog displacements · 925b00ec
  Peter Eastman authored Oct 25, 2012
  
  925b00ec
24 Oct, 2012 2 commits
- Throw an exception if the user requests double precision on a device that doesn't support it. · d0432e70
  Peter Eastman authored Oct 24, 2012
  
  d0432e70
- Minor fixes and cleanup · e479d792
  Peter Eastman authored Oct 24, 2012
  
  e479d792