Commits · e3b631f6044228acbcf487f0ca380b1ea329ed3c · tsoc / openmm

20 Aug, 2014 1 commit
- Wrote code to build neighbor list for CUDA version of CustomManyParticleForce · e3b631f6
  peastman authored Aug 20, 2014
  
  e3b631f6
19 Aug, 2014 3 commits
- Implemented exclusions for CUDA version of CustomManyParticleForce · 786e1ee7
  peastman authored Aug 19, 2014
  
  786e1ee7
- Implemented type filters for CUDA version of CustomManyParticleForce · 65b56ee1
  peastman authored Aug 19, 2014
  
  65b56ee1
- Continuing to work on CUDA implementation of CustomManyParticleForce · 785592f4
  peastman authored Aug 19, 2014
  
  785592f4
18 Aug, 2014 1 commit
- Beginning of CUDA implementation of CustomManyParticleForce · 890963b9
  peastman authored Aug 18, 2014
  
  890963b9
30 Jul, 2014 1 commit
- Fix crash with empty interaction groups · 92d5b696
  peastman authored Jul 30, 2014
  
  92d5b696
15 Jul, 2014 1 commit
- Fixed bug when running on a CPU device · c9c5997b
  peastman authored Jul 15, 2014
  
  c9c5997b
27 Jun, 2014 1 commit
- Fixed a rare memory corruption error when roundoff causes tile indices to be wrong · ece75910
  peastman authored Jun 27, 2014
  
  ece75910
06 May, 2014 1 commit
- Fixed bug using multiple devices with PME · f1991b3c
  peastman authored May 06, 2014
  
  f1991b3c
24 Apr, 2014 1 commit
- Created CUDA and OpenCL implementations of LocalCoordinatesSite · c88213f8
  peastman authored Apr 24, 2014
  
  c88213f8
17 Mar, 2014 1 commit
- Began creating CPU implementation of CustomNonbondedForce · 7ab954bb
  peastman authored Mar 17, 2014
  
  7ab954bb
31 Jan, 2014 1 commit
- Renamed methods for dealing with TabulatedFunctions to avoid problems in... · 75a04e7f
  peastman authored Jan 31, 2014
```
Renamed methods for dealing with TabulatedFunctions to avoid problems in wrapper APIs.  Also fixed a few bugs.
```
  75a04e7f
30 Jan, 2014 1 commit
- Created OpenCL and CUDA implementations of Continuous3DFunction · 3279c73a
  peastman authored Jan 30, 2014
  
  3279c73a
29 Jan, 2014 1 commit
- Created OpenCL and CUDA implementations of Continuous2DFunction · 9434c6e8
  peastman authored Jan 29, 2014
  
  9434c6e8
27 Jan, 2014 2 commits
- CPU, CUDA, and OpenCL platforms can now be built statically · 8285d658
  Yutong Zhao authored Jan 27, 2014
  
  8285d658
- Tabulated function parameters are hardcoded in the kernel instead of being... · 0a1a011d
  peastman authored Jan 27, 2014
```
Tabulated function parameters are hardcoded in the kernel instead of being stored in an array.  This makes the code simpler and may help performance slightly.
```
  0a1a011d
25 Jan, 2014 1 commit
- Created Discrete2DFunction and Discrete3DFunction · a773952e
  peastman authored Jan 24, 2014
  
  a773952e
24 Jan, 2014 2 commits
- Created Discrete1DFunction · 56e36449
  peastman authored Jan 24, 2014
  
  56e36449
- Converted CUDA and OpenCL platforms to process tabulated functions with the TabulatedFunction API · 81f26683
  peastman authored Jan 23, 2014
  
  81f26683
11 Jan, 2014 1 commit
- Same bug fix as the previous commit, but for CUDA · 1e857c31
  peastman authored Jan 10, 2014
  
  1e857c31
07 Jan, 2014 1 commit
- Very minor optimization · 06db7ac4
  peastman authored Jan 07, 2014
  
  06db7ac4
06 Jan, 2014 1 commit
- Improved logic for selecting a platform to better deal with exceptions in context initialization · d91e3f19
  peastman authored Jan 06, 2014
  
  d91e3f19
21 Dec, 2013 1 commit
- Fixed quotes in command line when using CudaHostCompiler option · cc11a449
  peastman authored Dec 20, 2013
  
  cc11a449
13 Dec, 2013 1 commit
- Added option for setting CUDA host compiler · b989fd9b
  peastman authored Dec 13, 2013
  
  b989fd9b
01 Oct, 2013 1 commit
- Ignore constraints that connect two massless particles (feature request 1915) · 803faa81
  peastman authored Oct 01, 2013
  
  803faa81
03 Sep, 2013 1 commit
- Fixed compilation error when total system mass is 0 · d0f8db59
  peastman authored Sep 03, 2013
  
  d0f8db59
27 Aug, 2013 1 commit
- GBSAOBCForce adds an offset to the energy to reduce the discontinuity at the cutoff · b245e772
  peastman authored Aug 26, 2013
  
  b245e772
16 Aug, 2013 1 commit
- Fixed numeric problems using PME with Drude particles · 26c51a0c
  peastman authored Aug 16, 2013
  
  26c51a0c
15 Aug, 2013 2 commits
- Avoid nans when using PME with Drude particles · f4f5b568
  peastman authored Aug 15, 2013
  
  f4f5b568
- Fixed bug under certain compilers · 56323ff2
  peastman authored Aug 15, 2013
  
  56323ff2
13 Aug, 2013 1 commit
- Bug fixes to interaction groups · b2af59a8
  peastman authored Aug 13, 2013
  
  b2af59a8
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