Commits · 84a144011b7ba71faa442ba02f8eb6d576f17c02 · tsoc / openmm

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
18 Aug, 2011 4 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
- 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
09 Aug, 2011 1 commit
- 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
01 Aug, 2011 1 commit
- Update launch mounds for kReduceObcGbsaBornForces_kernel and kReduceGBVIBornForces_kernel · ee87c980
  Mark Friedrichs authored Aug 01, 2011
  
  ee87c980
27 Jul, 2011 1 commit
- Mods to fix problem w/ base class method computeBornRadii() being called when PyOpenMM is run · 6b18ecfa
  Mark Friedrichs authored Jul 27, 2011
  
  6b18ecfa
22 Jul, 2011 2 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
19 Jul, 2011 1 commit
- Fixed compilation error on Windows · aa6b055b
  Peter Eastman authored Jul 19, 2011
  
  aa6b055b
18 Jul, 2011 2 commits
- Fixed race condition in parallel execution where positions could get overwritten with forces · f794f818
  Peter Eastman authored Jul 18, 2011
  
  f794f818
- 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

15 Jul, 2011 3 commits
- Fixed compilation error on Linux · 25881dc0
  Peter Eastman authored Jul 15, 2011
  
  25881dc0
- Upgraded to newer version of cl.hpp · eeb3e32c
  Peter Eastman authored Jul 15, 2011
  
  eeb3e32c
- Fixed bug in identifying shake clusters · c14b0b8e
  Peter Eastman authored Jul 15, 2011
  
  c14b0b8e
07 Jul, 2011 3 commits
- Switched back to always using the bundled cl.hpp, since the previous code... · f9d0115f
  Peter Eastman authored Jul 07, 2011
```
Switched back to always using the bundled cl.hpp, since the previous code didn't work on some OpenCL implementations
```
  f9d0115f
- Added lots of test cases for multi-GPU computation · aea33abb
  Peter Eastman authored Jul 07, 2011
  
  aea33abb
- Optimized CCMA · d98bd6b0
  Peter Eastman authored Jul 07, 2011
  
  d98bd6b0
05 Jul, 2011 2 commits
- Fixed error when using Nvidia GPU on Apple's OpenCL · ac6ab5b7
  Peter Eastman authored Jul 05, 2011
  
  ac6ab5b7
- Implemented faster version of charge spreading on GPUs that support 64 bit atomics · ec3ee586
  Peter Eastman authored Jul 05, 2011
  
  ec3ee586
29 Jun, 2011 1 commit
- Give a proper error message if the user tries to create a context with no particles · cd93e5e0
  Peter Eastman authored Jun 29, 2011
  
  cd93e5e0
24 Jun, 2011 3 commits
- Added missing Born radii switching derivative · c1bdee13
  Mark Friedrichs authored Jun 24, 2011
  
  c1bdee13
- Added test for GBVIForce w/ Born radii switching · 643ea90e
  Mark Friedrichs authored Jun 24, 2011
  
  643ea90e
- Added Born radii switching for GBVI · 6c15e603
  Mark Friedrichs authored Jun 24, 2011
  
  6c15e603
17 Jun, 2011 5 commits
- Add switch for GB/VI Born radi calculation · 3ed430c5
  Mark Friedrichs authored Jun 17, 2011
  
  3ed430c5
- Update to files corrupted in r2814 · 8ca6650f
  Mark Friedrichs authored Jun 17, 2011
  
  8ca6650f
- Update to files corrupted in r2814 · 150134f3
  Mark Friedrichs authored Jun 17, 2011
  
  150134f3
- Update to files corrupted in r2814 · 9c4717f1
  Mark Friedrichs authored Jun 17, 2011
  
  9c4717f1
- Mods for GB/VI switching of Born radii · a2674e83
  Mark Friedrichs authored Jun 17, 2011
  
  a2674e83
13 Jun, 2011 1 commit
- Fixed bug where angles at 180 degrees would sometimes produce nans · 38839771
  Peter Eastman authored Jun 13, 2011
  
  38839771
01 Jun, 2011 1 commit
- Initial implementation of RPMD plugin · 18a837c0
  Peter Eastman authored Jun 01, 2011
  
  18a837c0
27 May, 2011 1 commit
- Optimization to improve cache coherency in charge spreading kernel · 839ab51e
  Peter Eastman authored May 27, 2011
  
  839ab51e
25 May, 2011 1 commit
- Added missing const qualifier · 92766e8a
  Peter Eastman authored May 25, 2011
  
  92766e8a
12 May, 2011 1 commit
- Optimized communication between GPUs by using pinned memory · 72dc8dfe
  Peter Eastman authored May 12, 2011
  
  72dc8dfe
10 May, 2011 1 commit
- Zero force contribution if index i or j > no. particles · 68446fd0
  Mark Friedrichs authored May 10, 2011
  
  68446fd0
09 May, 2011 2 commits
- Restructured the use of force buffers in a new way that hopefully really works everywhere. · 7943a339
  Peter Eastman authored May 09, 2011
  
  7943a339
- Optimizations on AMD suggested by Tony Tye · 13ef0ee8
  Peter Eastman authored May 09, 2011
  
  13ef0ee8