Commits · dc677facb94662ba9ea765b9e2f032cf4c92fb9e · tsoc / openmm

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
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 1 commit
- Implemented tabulated functions in CUDA platform · 73c0da63
  Peter Eastman authored Aug 21, 2009
  
  73c0da63
19 Aug, 2009 2 commits

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

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 3 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
- Bug fix · 76fd2d1f
  Peter Eastman authored Aug 12, 2009
  
  76fd2d1f
11 Aug, 2009 4 commits
- Implemented CUDA calculation for Ewald energy · 12737efd
  Peter Eastman authored Aug 11, 2009
  
  12737efd
- Completed CUDA implementation of CustomNonbondedForce · 78c26f71
  Peter Eastman authored Aug 11, 2009
  
  78c26f71
- Missing addition sign for 14LJ energy (nonbondedMethod == NO_CUTOFF) · 47d2fa76
  Mark Friedrichs authored Aug 11, 2009
  
  47d2fa76
- Continuing CUDA implementation of CustomNonbondedForce · a3464898
  Peter Eastman authored Aug 11, 2009
  
  a3464898
10 Aug, 2009 2 commits
- Fixed error simulating very large systems (see bug 896) · 673b555b
  Peter Eastman authored Aug 10, 2009
  
  673b555b
- Improved numerical precision of SETTLE · 571d6625
  Peter Eastman authored Aug 10, 2009
  
  571d6625
08 Aug, 2009 1 commit
- Simplified and optimized calculation of energies · 0541e749
  Peter Eastman authored Aug 08, 2009
  
  0541e749
07 Aug, 2009 3 commits
- Continuing CUDA implementation of CustomNonbondedForce · a534f1b2
  Peter Eastman authored Aug 07, 2009
  
  a534f1b2
- All energies existing in Preview Release 3 now run on the GPU, new Ewald... · fdc7cc07
  Kai Kohlhoff authored Aug 07, 2009
```
All energies existing in Preview Release 3 now run on the GPU, new Ewald energy terms still use Reference implementation
```
  fdc7cc07
- Fixed a bug · 559cf7c6
  Peter Eastman authored Aug 07, 2009
  
  559cf7c6
06 Aug, 2009 1 commit
- Began CUDA implementation of CustomNonbondedForce · c9bf6eee
  Peter Eastman authored Aug 06, 2009
  
  c9bf6eee
03 Aug, 2009 1 commit
- Converted some constants from doubles to floats · 364130a5
  Peter Eastman authored Aug 03, 2009
  
  364130a5
28 Jul, 2009 1 commit
- Created a CudaPlatform property for specifying whether CUDA should sync or... · f48b8860
  Peter Eastman authored Jul 28, 2009
```
Created a CudaPlatform property for specifying whether CUDA should sync or spin loop while waiting for results
```
  f48b8860
25 Jul, 2009 1 commit
- Fixed a memory leak · 20cdc7c2
  Peter Eastman authored Jul 25, 2009
  
  20cdc7c2
17 Jul, 2009 2 commits
- Created CUDA implementation of VariableLangevinIntegrator · bc00090d
  Peter Eastman authored Jul 17, 2009
  
  bc00090d
- Avoid setting the device multiple times · 351f6455
  Peter Eastman authored Jul 17, 2009
  
  351f6455