Commits · 44d812e6636126d6988e9ec5527fa9d2810185a9 · tsoc / openmm

06 May, 2013 2 commits
- Implemented switching function for CustomNonbondedForce · 44d812e6
  Peter Eastman authored May 06, 2013
  
  44d812e6
- Implemented Lennard-Jones switching function for CUDA and OpenCL · 9385f81f
  Peter Eastman authored May 06, 2013
  
  9385f81f
04 May, 2013 1 commit
- Began implementing switching function for Lennard-Jones · 21847f4a
  Peter Eastman authored May 04, 2013
  
  21847f4a
03 May, 2013 3 commits
- Implemented long range correction for CustomNonbondedForce in OpenCL · 814aae45
  Peter Eastman authored May 03, 2013
  
  814aae45
- Very minor optimizations and cleanup to building neighborlist · 78f8d078
  Peter Eastman authored May 03, 2013
  
  78f8d078
- Began implementing long range correction for CustomNonbondedForce · 299b07a0
  Peter Eastman authored May 03, 2013
  
  299b07a0
29 Apr, 2013 2 commits
- small typo · f84fed6e
  Yutong Zhao authored Apr 29, 2013
  
  f84fed6e
- fixes fft thread divergence, makes hd 6xxx 5xxx cards work · e7e6eebc
  Yutong Zhao authored Apr 29, 2013
  
  e7e6eebc
25 Apr, 2013 2 commits
- Fixed bugs in AMD specific code for CCMA · 27777280
  Peter Eastman authored Apr 25, 2013
  
  27777280
- Disabled peer-to-peer communication, since it currently makes things slower · 95696f7a
  Peter Eastman authored Apr 25, 2013
  
  95696f7a
24 Apr, 2013 1 commit
- Fixed bug caused by missing synchronization in findInteractingBlocks() · 81753737
  Peter Eastman authored Apr 24, 2013
  
  81753737
23 Apr, 2013 3 commits
- fixes another argument that was off by 1 · f472d424
  Yutong Zhao authored Apr 23, 2013
  
  f472d424
- Fixed some incorrect argument indices · 4e9167d0
  Peter Eastman authored Apr 23, 2013
  
  4e9167d0
- Workaround for bug in AMD's OpenCL for Linux · 74ba76fc
  Peter Eastman authored Apr 23, 2013
  
  74ba76fc
22 Apr, 2013 1 commit
- Optimizations to CustomIntegrator to prevent unnecessary extra force evaluations · 8eba00a7
  Peter Eastman authored Apr 22, 2013
  
  8eba00a7
19 Apr, 2013 2 commits
- Fixes a hard to catch bug when a boundingBoxSize increases in size in between... · 282c6f2c
  Yutong Zhao authored Apr 19, 2013
```
Fixes a hard to catch bug when a boundingBoxSize increases in size in between a timestep, but does not trigger a rebuild of the neighbourlist. Affects the usage of singlePeriodicCopy in nonbonded force.  
```
  282c6f2c
- Bug fix when using peer-to-peer communication · ce2cd27b
  Peter Eastman authored Apr 19, 2013
  
  ce2cd27b
15 Apr, 2013 5 commits
- Context constructor now uses const System&, guaranteeing that System won't be modified. · 0307a0db
  Yutong Zhao authored Apr 15, 2013
  
  0307a0db
- Fixes a minor windows compiler invocation issue where C:\Program Files becomes... · 19757775
  Yutong Zhao authored Apr 15, 2013
```
Fixes a minor windows compiler invocation issue where C:\Program Files becomes delimited by the space. Also enables debugging libraries to be built in debug mode for WIN32 + Visual Studio. 
```
  19757775
- CMakeLists now includes .cl and .cu kernel files as part of the project in Visual Studio. · 5c4abf73
  Yutong Zhao authored Apr 15, 2013
  
  5c4abf73
- Fixed bug that prevented constraints being applied when computing kinetic energy · 37b86c10
  Peter Eastman authored Apr 15, 2013
  
  37b86c10
- Fixes a race condition in buffer status in findBlocksWithInteractions() · 29256dfe
  Yutong Zhao authored Apr 15, 2013
  
  29256dfe
12 Apr, 2013 3 commits
- Call cudaProfilerStop() when destroying a context so profiling will work correctly · 11b86e0d
  Peter Eastman authored Apr 12, 2013
  
  11b86e0d
- Fixed errors in mixed precision mode · a106d7d1
  Peter Eastman authored Apr 12, 2013
  
  a106d7d1
- When computing kinetic energy, make sure the shifted velocities are... · 820a6baa
  Peter Eastman authored Apr 12, 2013
```
When computing kinetic energy, make sure the shifted velocities are perpendicular to the constraints
```
  820a6baa
11 Apr, 2013 1 commit
- Changed workgroup size to work around NVIDIA bug. This also improves performance slightly. · 01afee8b
  Peter Eastman authored Apr 11, 2013
  
  01afee8b
10 Apr, 2013 1 commit
- Added volatile keyword to fix crashes on some GPUs · 83284ce6
  Peter Eastman authored Apr 10, 2013
  
  83284ce6
08 Apr, 2013 2 commits
- Reduced memory use for random numbers, eliminated unnecessary calculation when... · 54b7eec9
  Peter Eastman authored Apr 08, 2013
```
Reduced memory use for random numbers, eliminated unnecessary calculation when generating random numbers
```
  54b7eec9
- Use peer to peer copying between GPUs when available · 41bcc20f
  Peter Eastman authored Apr 08, 2013
  
  41bcc20f
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