Commits · 25af59f8fb0aeed98bcad8c2440dff9efa609bef · tsoc / openmm

19 Sep, 2009 1 commit
- Restructured how force and energy computations are done to make it easier to... · 25af59f8
  Peter Eastman authored Sep 19, 2009
```
Restructured how force and energy computations are done to make it easier to write plugins for the CUDA platform
```
  25af59f8
12 Sep, 2009 1 commit
- Periodic box size is specified by System rather than NonbondedForce · 15811b7c
  Peter Eastman authored Sep 12, 2009
  
  15811b7c
11 Sep, 2009 2 commits
- Optimized CUDA implementation of CustomNonbondedForce · 77f2d93b
  Peter Eastman authored Sep 11, 2009
  
  77f2d93b
- Bug fix. · 39ca36ee
  Peter Eastman authored Sep 11, 2009
  
  39ca36ee
10 Sep, 2009 1 commit
- Revised method for selecting the PME mesh spacing · d5bbd1fc
  Peter Eastman authored Sep 10, 2009
  
  d5bbd1fc
09 Sep, 2009 4 commits
- Minor bug fix · 20d87761
  Peter Eastman authored Sep 09, 2009
  
  20d87761
- Bug fix. · dc91a24e
  Peter Eastman authored Sep 09, 2009
  
  dc91a24e
- Bug fix. · 5ada4eb6
  Peter Eastman authored Sep 09, 2009
  
  5ada4eb6
- Reduced memory use for PME. · d5cc0fba
  Peter Eastman authored Sep 09, 2009
  
  d5cc0fba
08 Sep, 2009 1 commit
- Optimizations to PME. · dc677fac
  Peter Eastman authored Sep 08, 2009
  
  dc677fac
03 Sep, 2009 3 commits
- Optimizations to PME direct space calculation. Also added code for PME with GBSA. · 24148147
  Peter Eastman authored Sep 03, 2009
  
  24148147
- Work around two different "PI" finding problems on Windows XP with Visual Studio Express 9 (2008) · f92c61b0
  Christopher Bruns authored Sep 03, 2009
  
  f92c61b0
- Implemented a new (much faster) charge spreading algorithm for PME · 68ec5df7
  Peter Eastman authored Sep 03, 2009
  
  68ec5df7
01 Sep, 2009 1 commit
- Optimizations for PME · 125e52ae
  Peter Eastman authored Sep 01, 2009
  
  125e52ae
28 Aug, 2009 4 commits
- Very early stages of optimizing PME · 29d3e54c
  Peter Eastman authored Aug 28, 2009
  
  29d3e54c
- Completed preliminary CUDA implementation of PME · 72f2205a
  Peter Eastman authored Aug 28, 2009
  
  72f2205a
- Removed CUDPP files and references from OpenMM head (previous commit was for OpenMMFreeEnergy) · 256dd5ef
  Imran Haque authored Aug 28, 2009
  
  256dd5ef
- Implemented PME reciprocal convolution kernel · 22c28d6b
  Peter Eastman authored Aug 28, 2009
  
  22c28d6b
27 Aug, 2009 2 commits
- Preliminary version of PME charge spreading kernel · 5ac57f16
  Peter Eastman authored Aug 27, 2009
  
  5ac57f16
- Beginnings of the CUDA implementation of PME · a4b2a13b
  Peter Eastman authored Aug 27, 2009
  
  a4b2a13b
26 Aug, 2009 3 commits
- Use texture cache for tabulated functions · e009228a
  Peter Eastman authored Aug 26, 2009
  
  e009228a
- Minor bug fix · 8689a536
  Peter Eastman authored Aug 26, 2009
  
  8689a536
- Replaced CUDPP with Imran's code for stream compaction. · 8d206abc
  Peter Eastman authored Aug 26, 2009
  
  8d206abc
25 Aug, 2009 1 commit
- Fixed build errors on GCC 4.3 · cc5c1492
  Peter Eastman authored Aug 25, 2009
  
  cc5c1492
24 Aug, 2009 2 commits
- Merge up changes from PreviewRelease4 branch, revisions 1600:1621 · 31cd86f8
  Christopher Bruns authored Aug 24, 2009
  
  31cd86f8
- Particle locations reported through the API do not get moved into the first periodic box · e7813ee0
  Peter Eastman authored Aug 24, 2009
  
  e7813ee0
21 Aug, 2009 2 commits
- Implemented tabulated functions in CUDA platform · 73c0da63
  Peter Eastman authored Aug 21, 2009
  
  73c0da63
- Removed reference to OpenMMContext · 2eff991e
  Mark Friedrichs authored Aug 21, 2009
```
Check dot product between Reference and Cuda forces 
Redid output
```
  2eff991e
20 Aug, 2009 3 commits
- Chris's mods for 64-bit Linux · 9d008d0d
  Mark Friedrichs authored Aug 20, 2009
  
  9d008d0d
- Add Linux 64-bit cudpp libs · 65571e40
  Mark Friedrichs authored Aug 20, 2009
  
  65571e40
- Mods required for Windows · 0a930401
  Mark Friedrichs authored Aug 20, 2009
  
  0a930401
19 Aug, 2009 4 commits
- Missing argument for TestCudaUsingParameterFile test · 6bfd7ab8
  Mark Friedrichs authored Aug 19, 2009
  
  6bfd7ab8
- Added tests based on parameter files · b04bb22c
  Mark Friedrichs authored Aug 19, 2009
  
  b04bb22c
- Fixed a bug in identifying molecules · 64be7b68
  Peter Eastman authored Aug 19, 2009
  
  64be7b68
- Created #define for LOCAL_HACK_PI to sidestep bug on Windows cuda compiler... · 9438fa83
  Christopher Bruns authored Aug 19, 2009
```
Created #define for LOCAL_HACK_PI to sidestep bug on Windows cuda compiler which ignores "static const float ..." variables.
In files kCalculateCDLJEwaldFastReciprocal.h, kCalculateCDLJForces.h and kCalculateLocalForces.cu.
```
  9438fa83
17 Aug, 2009 1 commit
- Changes to fix compilation errors under Windows · 49aa594d
  Peter Eastman authored Aug 17, 2009
  
  49aa594d
14 Aug, 2009 2 commits
- Fixed a test failure on certain GPUs · 49d1dd3e
  Peter Eastman authored Aug 14, 2009
  
  49d1dd3e
- Bug fixes to Ewald summation · 8480944d
  Peter Eastman authored Aug 14, 2009
  
  8480944d
12 Aug, 2009 2 commits
- Lots of new optimizations in ParsedExpression.optimize(). Also optimized CUDA... · e5c065df
  Peter Eastman authored Aug 12, 2009
```
Lots of new optimizations in ParsedExpression.optimize().  Also optimized CUDA evaluation of expressions.
```
  e5c065df
- Optimizations to CustomNonbondedForce · 41bc0b2d
  Peter Eastman authored Aug 12, 2009
  
  41bc0b2d