Commits · 7a36f461b300c1df2b1b9ea6b6744a64b9f84093 · tsoc / openmm

03 Nov, 2009 2 commits

Mark Friedrichs authored Nov 03, 2009

Free energy plugin added
Plugin will not run w/ Obc or GB/VI forces unless line 2004 of gpu.cpp (gpu->sim.totalNonbondOutputBuffers = 2*gpu->sim.nonbondOutputBuffers;) is commented in -- working on removing this constraint
Also unit tests for GB/VI currently fail

7a36f461

Added support for sinh(), cosh(), and tanh() functions. · 43ebedfb
Peter Eastman authored Nov 03, 2009

43ebedfb

28 Oct, 2009 2 commits
- Fixed compilation errors and warnings under Windows · c3af8f4d
  Peter Eastman authored Oct 28, 2009
  
  c3af8f4d
- Fixed compilation warnings under Windows · 394d29a8
  Peter Eastman authored Oct 28, 2009
  
  394d29a8
23 Oct, 2009 1 commit
- Fixed memory leak · 79c04efa
  Peter Eastman authored Oct 23, 2009
  
  79c04efa
08 Oct, 2009 1 commit
- Bug fix · fe144750
  Peter Eastman authored Oct 08, 2009
  
  fe144750
06 Oct, 2009 1 commit
- Minor improvements to speed and accuracy · 1acb7fa9
  Peter Eastman authored Oct 06, 2009
  
  1acb7fa9
11 Sep, 2009 1 commit
- Optimized CUDA implementation of CustomNonbondedForce · 77f2d93b
  Peter Eastman authored Sep 11, 2009
  
  77f2d93b
09 Sep, 2009 2 commits
- Minor bug fix · 20d87761
  Peter Eastman authored Sep 09, 2009
  
  20d87761
- 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 2 commits
- 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 1 commit
- Implemented PME reciprocal convolution kernel · 22c28d6b
  Peter Eastman authored Aug 28, 2009
  
  22c28d6b
27 Aug, 2009 1 commit
- Beginnings of the CUDA implementation of PME · a4b2a13b
  Peter Eastman authored Aug 27, 2009
  
  a4b2a13b
26 Aug, 2009 2 commits
- Use texture cache for tabulated functions · e009228a
  Peter Eastman authored Aug 26, 2009
  
  e009228a
- Replaced CUDPP with Imran's code for stream compaction. · 8d206abc
  Peter Eastman authored Aug 26, 2009
  
  8d206abc
24 Aug, 2009 1 commit
- 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 1 commit
- Fixed a bug in identifying molecules · 64be7b68
  Peter Eastman authored Aug 19, 2009
  
  64be7b68
12 Aug, 2009 1 commit
- 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
11 Aug, 2009 2 commits
- Completed CUDA implementation of CustomNonbondedForce · 78c26f71
  Peter Eastman authored Aug 11, 2009
  
  78c26f71
- Continuing CUDA implementation of CustomNonbondedForce · a3464898
  Peter Eastman authored Aug 11, 2009
  
  a3464898
10 Aug, 2009 1 commit
- Fixed error simulating very large systems (see bug 896) · 673b555b
  Peter Eastman authored Aug 10, 2009
  
  673b555b
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
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
16 Jul, 2009 1 commit
- Created API for platform-specific properties. CudaPlatform has a property for setting the device. · d147fc2c
  Peter Eastman authored Jul 16, 2009
  
  d147fc2c
14 Jul, 2009 1 commit
- Fixed bugs in AndersenThermostat and CMMotionRemover · e06e0ea7
  Peter Eastman authored Jul 14, 2009
  
  e06e0ea7
02 Jul, 2009 1 commit
- Automatically select Ewald parameters based on error tolerance · 83d57922
  Peter Eastman authored Jul 02, 2009
  
  83d57922
01 Jul, 2009 1 commit
- Optimizations to Ewald summation · 9eb02774
  Peter Eastman authored Jul 01, 2009
  
  9eb02774
30 Jun, 2009 2 commits
- Optimizations to Ewald summation (in progress) · 705ec545
  Peter Eastman authored Jun 30, 2009
  
  705ec545
- Cleaned up a few details of the Ewald code · 530e4ea0
  Peter Eastman authored Jun 30, 2009
  
  530e4ea0