Commits · caa4fc5a4e0b73270b8ab6caa726272396eac3b7 · tsoc / openmm

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28 Feb, 2012 1 commit
- Optimizations to SETTLE · caa4fc5a
  Peter Eastman authored Feb 28, 2012
  
  caa4fc5a
24 Feb, 2012 1 commit
- Reimplemented SETTLE velocity constraints with a different algorithm. The old... · dee35ab2
  Peter Eastman authored Feb 24, 2012
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Reimplemented SETTLE velocity constraints with a different algorithm.  The old one produced incorrect results.
```
  dee35ab2
16 Feb, 2012 1 commit
- CustomIntegrator computed energy incorrectly · 18c9ba59
  Peter Eastman authored Feb 16, 2012
  
  18c9ba59
10 Feb, 2012 2 commits
- Fixed bug applying constraints for CustomIntegrator · 34bd3ee9
  Peter Eastman authored Feb 10, 2012
  
  34bd3ee9
- ApplyConstraintsKernel did not work correctly · cf7a8bcb
  Peter Eastman authored Feb 10, 2012
  
  cf7a8bcb
27 Jan, 2012 1 commit
- Tony's optimizations to reduce local memory use · fed50628
  Peter Eastman authored Jan 27, 2012
  
  fed50628
26 Jan, 2012 2 commits
- ForceField support TIP4P and TIP5P · 2dd09317
  Peter Eastman authored Jan 26, 2012
  
  2dd09317
- More fixes to compilation errors · 274be989
  Peter Eastman authored Jan 26, 2012
  
  274be989
25 Jan, 2012 1 commit
- OpenCL implementation of virtual sites · 94ecc958
  Peter Eastman authored Jan 25, 2012
  
  94ecc958
13 Jan, 2012 1 commit
- Tony Tye's optimizations to sorting. Also a couple of other very minor fixes. · c35407a8
  Peter Eastman authored Jan 13, 2012
  
  c35407a8
12 Jan, 2012 2 commits
- Implemented per-DOF uniform random numbers for OpenCL. Also fixed some bugs... · 052aea3e
  Peter Eastman authored Jan 12, 2012
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Implemented per-DOF uniform random numbers for OpenCL.  Also fixed some bugs in getting and setting per-DOF variables.
```
  052aea3e
- Optimizations to CustomIntegrator: sum energy on the device, merge kernels when possible · 0d5f265c
  Peter Eastman authored Jan 12, 2012
  
  0d5f265c
11 Jan, 2012 2 commits
- Fixed bugs in velocity constraints · 5f95295e
  Peter Eastman authored Jan 11, 2012
  
  5f95295e
- Continuing to implement OpenCL CustomIntegrator: added velocity constraints... · 12c95e78
  Peter Eastman authored Jan 11, 2012
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Continuing to implement OpenCL CustomIntegrator: added velocity constraints (not yet fully debugged)
```
  12c95e78
09 Jan, 2012 1 commit
- Continuing to implement OpenCL CustomIntegrator: added position constraints,... · 9e4cf579
  Peter Eastman authored Jan 09, 2012
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Continuing to implement OpenCL CustomIntegrator: added position constraints, and use double precision where possible
```
  9e4cf579
06 Jan, 2012 2 commits
- Continuing implementation of OpenCL CustomIntegrator · dc8625a0
  Peter Eastman authored Jan 06, 2012
  
  dc8625a0
- Beginnings of OpenCL implementation of CustomIntegrator · c7c13602
  Peter Eastman authored Jan 06, 2012
  
  c7c13602
13 Dec, 2011 2 commits
- Minor cleanup · c178e2c1
  Peter Eastman authored Dec 13, 2011
  
  c178e2c1
- Workarounds for bug in AMD compiler on Mac · 6bea0a80
  Peter Eastman authored Dec 13, 2011
  
  6bea0a80
12 Dec, 2011 2 commits
- Really(?) fixed illegal memory access · dacebfd3
  Peter Eastman authored Dec 12, 2011
  
  dacebfd3
- Fixed illegal memory access · 21804e95
  Peter Eastman authored Dec 12, 2011
  
  21804e95
01 Dec, 2011 1 commit
- Workaround for Nvidia compiler bug where compute level 1.2 processors try to... · b5009324
  Peter Eastman authored Dec 01, 2011
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Workaround for Nvidia compiler bug where compute level 1.2 processors try to compile double precision code
```
  b5009324
28 Nov, 2011 1 commit
- Switched to a more accurate approximation for erfc() · 2586776f
  Peter Eastman authored Nov 28, 2011
  
  2586776f
15 Nov, 2011 1 commit
- Bug fix · 74e0ee22
  Peter Eastman authored Nov 15, 2011
  
  74e0ee22
11 Nov, 2011 1 commit
- Workaround for compiler bug on Lion · 31748d0b
  Peter Eastman authored Nov 11, 2011
  
  31748d0b
10 Nov, 2011 2 commits
- Fixed lots of warnings and errors on Lion · 03a5288d
  Peter Eastman authored Nov 10, 2011
  
  03a5288d
- Fix for OBC Born sum · dbccf50f
  Mark Friedrichs authored Nov 10, 2011
  
  dbccf50f
08 Nov, 2011 2 commits
- Applied rev 3035 fix for OpenCL OBC Born to all code blocks · 9425210a
  Mark Friedrichs authored Nov 08, 2011
  
  9425210a
- Bug fixes for Nvidia OBC · b3dbaeaa
  Mark Friedrichs authored Nov 08, 2011
  
  b3dbaeaa
04 Nov, 2011 4 commits
- Fixed bugs in CPU version of PME · bc961dd3
  Peter Eastman authored Nov 04, 2011
  
  bc961dd3
- Fixed bugs in CPU version of FFT · cb388aca
  Peter Eastman authored Nov 04, 2011
  
  cb388aca
- Fixed bugs in CPU version of Custom GB · 52a6a366
  Peter Eastman authored Nov 04, 2011
  
  52a6a366
- Fixed bug in CPU version of GBSA · 600a7afa
  Peter Eastman authored Nov 04, 2011
  
  600a7afa
03 Nov, 2011 1 commit
- Added volatile keywords to work correctly with CUDA 4.1 · ad2d5c0a
  Peter Eastman authored Nov 03, 2011
  
  ad2d5c0a
02 Nov, 2011 2 commits
- Correction to the previous optimization · 5a946c29
  Peter Eastman authored Nov 02, 2011
  
  5a946c29
- Eliminated some duplicated work · 7e544edd
  Peter Eastman authored Nov 02, 2011
  
  7e544edd
25 Oct, 2011 2 commits
- Workaround for crash on AMD GPUs · 028ad9d0
  Peter Eastman authored Oct 25, 2011
  
  028ad9d0
- More changes from Tony to reduce local memory use · ce74c6ae
  Peter Eastman authored Oct 25, 2011
  
  ce74c6ae
11 Oct, 2011 1 commit
- Tony Tye's optimization to reduce local memory use · 4405b165
  Peter Eastman authored Oct 11, 2011
  
  4405b165
07 Oct, 2011 1 commit
- Added "const" and "restrict" to lots of kernel arguments to let the compiler do more optimizations · 69e75377
  Peter Eastman authored Oct 07, 2011
  
  69e75377