Commits · 4ea109691b4385cf97e7c0b1d79c574533f3d920 · tsoc / openmm

08 Aug, 2013 1 commit
- Began creating OpenCL implementation of CustomNonbondedForce interaction groups · 54c0ca3f
  peastman authored Aug 08, 2013
  
  54c0ca3f
07 Aug, 2013 2 commits
- Bug fixes and an optimization to CustomNonbondedForce with interaction groups · aba74fd8
  peastman authored Aug 07, 2013
  
  aba74fd8
- Created CUDA implementation of restricting CustomNonbondedForce to selected interaction groups · 09611266
  peastman authored Aug 07, 2013
  
  09611266
01 Aug, 2013 1 commit

Converted the routine for identifying molecules from a recursion to a loop. ... · b2d5520d

peastman authored Aug 01, 2013

Converted the routine for identifying molecules from a recursion to a loop.  This avoids stack overflows with very long linear molecules.

b2d5520d

30 Jul, 2013 3 commits
- Can set OPENMM_CACHE_DIR to specify where PTX files should be cached · bf34e947
  peastman authored Jul 30, 2013
  
  bf34e947
- Eliminated some #defines to improve the efficiency of PTX caching · 50eb44c5
  peastman authored Jul 30, 2013
  
  50eb44c5
- Cache filename specifies whether it was compiled in 32 or 64 bit mode · 00f51540
  peastman authored Jul 29, 2013
  
  00f51540
29 Jul, 2013 1 commit
- Cache the PTX files for compiled kernels · d7aebd3a
  peastman authored Jul 29, 2013
  
  d7aebd3a
26 Jul, 2013 1 commit
- Include process ID in temporary file names to avoid collisions · 71b66a9b
  Peter Eastman authored Jul 26, 2013
  
  71b66a9b
25 Jul, 2013 1 commit
- Changed order of arguments to produce a simpler API · 843076ac
  peastman authored Jul 25, 2013
  
  843076ac
19 Jul, 2013 1 commit
- Fixed a bug in CustomIntegrator related to atom reordering · 603683e2
  peastman authored Jul 19, 2013
  
  603683e2
16 Jul, 2013 1 commit
- Improved integration accuracy on devices that don't support double precision · 6d7f0273
  peastman authored Jul 16, 2013
  
  6d7f0273
12 Jul, 2013 2 commits
- Changed some includes in test cases · 604a8538
  Lee-Ping Wang authored Jul 12, 2013
  
  604a8538
- Cleanup and bugfixes to MonteCarloAnisotropicBarostat · 3a2f4643
  Peter Eastman authored Jul 12, 2013
  
  3a2f4643
11 Jul, 2013 1 commit
- Implemented Einstein crystal unit tests, deleted ice unit test · abb5e39b
  Lee-Ping Wang authored Jul 11, 2013
  
  abb5e39b
10 Jul, 2013 1 commit
- Implemented unit tests for MonteCarloAnisotropicBarostat · 511f3c3b
  Lee-Ping Wang authored Jul 10, 2013
  
  511f3c3b
09 Jul, 2013 2 commits
- AmoebaMultipoleForce did not report particle groups, which could potentially... · e4beb290
  peastman authored Jul 09, 2013
```
AmoebaMultipoleForce did not report particle groups, which could potentially lead to incorrect reordering
```
  e4beb290
- Begin implementing unit tests for anisotropic barostat. · c85acb36
  Lee-Ping authored Jul 09, 2013
  
  c85acb36
08 Jul, 2013 2 commits
- Platform specific header files get installed. This allows plugins to be built... · 300758a5
  peastman authored Jul 08, 2013
```
Platform specific header files get installed.  This allows plugins to be built with just an OpenMM installation, not a full source tree.
```
  300758a5
- Only enable shuffle optimization on CUDA 5.5 or later · b8b00973
  peastman authored Jul 08, 2013
  
  b8b00973
05 Jul, 2013 3 commits
- More bug fixes to handling of random numbers by CustomIntegrator · 9c04fe2b
  peastman authored Jul 05, 2013
  
  9c04fe2b
- Further cleanup to handling of random numbers by CustomIntegrator · 905ed7b1
  peastman authored Jul 05, 2013
  
  905ed7b1
- Fixed bugs in handling of random numbers in CustomIntegrator (see bug 1883). · cc279e94
  peastman authored Jul 05, 2013
  
  cc279e94
01 Jul, 2013 1 commit
- Fixed bug in calling acos() function. · f8dd519c
  peastman authored Jul 01, 2013
  
  f8dd519c
28 Jun, 2013 1 commit
- CPU FFT selects grid dimensions that can be handled efficiently. Also lots of minor cleanup. · 9e74c183
  peastman authored Jun 28, 2013
  
  9e74c183
27 Jun, 2013 2 commits
- OpenCL platform can use the CPU based PME · f2548616
  peastman authored Jun 27, 2013
  
  f2548616
- Created platform property for specifying whether to use the CPU based PME · d942ac2f
  peastman authored Jun 27, 2013
  
  d942ac2f
25 Jun, 2013 1 commit
- Improved accuracy of SETTLE in mixed precision · 634a2139
  peastman authored Jun 25, 2013
  
  634a2139
24 Jun, 2013 1 commit
- Moved CPU based PME to a separate plugin · 5e0b0e3a
  peastman authored Jun 24, 2013
  
  5e0b0e3a
21 Jun, 2013 2 commits
- Connected CPU based PME to CUDA platform · 932a61b6
  peastman authored Jun 21, 2013
  
  932a61b6
- Fixed threading problems in CPU based PME · 56c071cc
  peastman authored Jun 21, 2013
  
  56c071cc
20 Jun, 2013 1 commit
- Continuing to implement CPU based PME · 823ad165
  peastman authored Jun 20, 2013
  
  823ad165
19 Jun, 2013 1 commit
- Parallelized charge spreading for CPU based PME. · 684ba725
  peastman authored Jun 19, 2013
  
  684ba725
18 Jun, 2013 1 commit
- Parallelized the reciprocal convolution and force interpolation. · 58e0996f
  peastman authored Jun 18, 2013
  
  58e0996f
17 Jun, 2013 1 commit
- Optimizations and bug fixes to CPU based PME · 54a93542
  peastman authored Jun 17, 2013
  
  54a93542
14 Jun, 2013 1 commit
- Continuing to implement CPU based PME · cf1070b6
  peastman authored Jun 14, 2013
  
  cf1070b6
13 Jun, 2013 2 commits
- Began implementing CPU based PME · 484472ca
  peastman authored Jun 13, 2013
  
  484472ca
- Remove hardcoded osx sysroot · 960d2010
  Justin MacCallum authored Jun 12, 2013
  
  960d2010
12 Jun, 2013 2 commits
- Compiles · 527cc498
  Lee-Ping authored Jun 12, 2013
  
  527cc498
- Using a const Vec3& instead of three doubles for the AnisotropicBarostat API. ... · 3dbc4f78
  Lee-Ping authored Jun 12, 2013
```
Using a const Vec3& instead of three doubles for the AnisotropicBarostat API.  Still figuring out SWIG issues.
```
  3dbc4f78