Commits · e69b1cca7f3fd69e9ad3163e0334c04f58512158 · tsoc / openmm

26 Aug, 2011 1 commit
- Added callback function to print out internal OpenCL errors · e69b1cca
  Peter Eastman authored Aug 26, 2011
  
  e69b1cca
25 Aug, 2011 1 commit
- getState() in the Python API always computed energy, even if the user didn't ask for it. · f6aef43a
  Peter Eastman authored Aug 25, 2011
  
  f6aef43a
22 Aug, 2011 1 commit
- Fixed another case where the exclusions for CustomGBForce could be handled incorrectly · 84a14401
  Peter Eastman authored Aug 22, 2011
  
  84a14401
19 Aug, 2011 1 commit
- Python wrapper now has a proper Vec3 class that supports math operators · 5f4ed12e
  Peter Eastman authored Aug 19, 2011
  
  5f4ed12e
18 Aug, 2011 5 commits
- Fixed bug when CustomGBForce was told to use exclusions, but didn't have any... · e274d455
  Peter Eastman authored Aug 18, 2011
```
Fixed bug when CustomGBForce was told to use exclusions, but didn't have any exclusions.  (See bug 1519.)
```
  e274d455
- Change suggested by Tony Tye to simplify debugging by including all... · 6ab42996
  Peter Eastman authored Aug 18, 2011
```
Change suggested by Tony Tye to simplify debugging by including all compilation options in the kernel source
```
  6ab42996
- Improvements to FindOpenCL.cmake suggested by Tony Tye · c1f59f8e
  Peter Eastman authored Aug 18, 2011
  
  c1f59f8e
- Fixed bug in clearAutoclearBuffers() · 696d90d5
  Peter Eastman authored Aug 18, 2011
  
  696d90d5
- Fixed bugs in OpenCL RPMD · 7f1da383
  Peter Eastman authored Aug 18, 2011
  
  7f1da383
13 Aug, 2011 1 commit
- Created OpenCL implementation of RPMD · a713aabf
  Peter Eastman authored Aug 13, 2011
  
  a713aabf
11 Aug, 2011 1 commit
- Fixed compilation error · f355f568
  Peter Eastman authored Aug 11, 2011
  
  f355f568
09 Aug, 2011 2 commits
- Fixed bugs that caused constraints to fail when some were implemented with... · 192b5c6b
  Peter Eastman authored Aug 09, 2011
```
Fixed bugs that caused constraints to fail when some were implemented with CCMA and some with a different method
```
  192b5c6b
- Added missing lambda factor in second OBC force loop of free energy plugin · 2141605b
  Mark Friedrichs authored Aug 09, 2011
  
  2141605b
05 Aug, 2011 1 commit
- Fixed a bug with retrieval of periodic box vectors from State objects in Python wrappers. · 39cba8fb
  John Chodera authored Aug 05, 2011
  
  39cba8fb
04 Aug, 2011 2 commits
- Cleaning up the RPMD code · c67aed53
  Peter Eastman authored Aug 04, 2011
  
  c67aed53
- Missing parameter · c5e909d4
  Mark Friedrichs authored Aug 04, 2011
  
  c5e909d4
03 Aug, 2011 1 commit
- Classes for FreeEnergy plugin serialization · eafdce76
  Mark Friedrichs authored Aug 03, 2011
  
  eafdce76
01 Aug, 2011 1 commit
- Update launch mounds for kReduceObcGbsaBornForces_kernel and kReduceGBVIBornForces_kernel · ee87c980
  Mark Friedrichs authored Aug 01, 2011
  
  ee87c980
29 Jul, 2011 3 commits
- Updated README for 3.1 · a381d94a
  Peter Eastman authored Jul 29, 2011
  
  a381d94a
- Minor documentation updates for 3.1. Created PDFs. · b354e0a1
  Peter Eastman authored Jul 29, 2011
  
  b354e0a1
- Minor edits · 5f127e38
  Mark Friedrichs authored Jul 29, 2011
  
  5f127e38
28 Jul, 2011 1 commit
- Added benchmarks · f3935f4e
  Mark Friedrichs authored Jul 28, 2011
  
  f3935f4e
27 Jul, 2011 4 commits
- Mods to fix problem w/ base class method computeBornRadii() being called when PyOpenMM is run · 6b18ecfa
  Mark Friedrichs authored Jul 27, 2011
  
  6b18ecfa
- Modified thread counts that were causing failures on lower end boards · 8ab02ff2
  Mark Friedrichs authored Jul 27, 2011
  
  8ab02ff2
- Added code Amoeba Reference platform to handle polarization type = direct · 82d0ec38
  Mark Friedrichs authored Jul 27, 2011
  
  82d0ec38
- No substantive changes -- cleanup · 06089c9a
  Mark Friedrichs authored Jul 27, 2011
  
  06089c9a
26 Jul, 2011 1 commit
- Fix for logic involving particles w/ NoAxisType · 4d6895b0
  Mark Friedrichs authored Jul 26, 2011
  
  4d6895b0
22 Jul, 2011 5 commits
- Bug fix in AMD code · 53d1c90e
  Peter Eastman authored Jul 22, 2011
  
  53d1c90e
- addition of OPENMMCUDA_EXPORT for Windows compile · 97c767f8
  Mark Friedrichs authored Jul 22, 2011
  
  97c767f8
- Windows compiler did not like the following: std::max(std::max(gridSize.x,... · ee93de5b
  Mark Friedrichs authored Jul 22, 2011
```
Windows compiler did not like the following: std::max(std::max(gridSize.x, gridSize.y), gridSize.z);
```
  ee93de5b
- Turn off logging · da4b14e1
  Mark Friedrichs authored Jul 22, 2011
  
  da4b14e1
- Mods for Release 3.1 · 938c9def
  Mark Friedrichs authored Jul 22, 2011
  
  938c9def
20 Jul, 2011 1 commit
- Changed double array to RealOpenMM array · df6e8e3b
  Mark Friedrichs authored Jul 20, 2011
  
  df6e8e3b
19 Jul, 2011 3 commits
- Fix for an error installing pthreads on Windows · 21c1b536
  Peter Eastman authored Jul 19, 2011
  
  21c1b536
- Fixed compilation error on Windows · aa6b055b
  Peter Eastman authored Jul 19, 2011
  
  aa6b055b
- Converted RPMD plugin to use a velocity verlet type integrator · 01da523c
  Peter Eastman authored Jul 19, 2011
  
  01da523c
18 Jul, 2011 3 commits
- Fixed race condition in parallel execution where positions could get overwritten with forces · f794f818
  Peter Eastman authored Jul 18, 2011
  
  f794f818
- Updated manual for 3.1 · 6f24ee8a
  Peter Eastman authored Jul 18, 2011
  
  6f24ee8a
- Reduced number of force buffers on AMD · 952757a8
  Peter Eastman authored Jul 18, 2011
  
  952757a8
16 Jul, 2011 1 commit

Only use the atomic version of charge spreading on compute level 2.0 or later,... · 95b02c8e

Peter Eastman authored Jul 16, 2011

Only use the atomic version of charge spreading on compute level 2.0 or later, since it is slower than the other version on earlier GPUs.

95b02c8e