Commits · 69812ad7e14cc96ebc2f9b79eb96b1fa450dc545 · tsoc / openmm

13 Jan, 2012 3 commits
- Fixed bug in CustomIntegrator when atoms get reordered · 69812ad7
  Peter Eastman authored Jan 13, 2012
  
  69812ad7
- Deleted a file that is no longer used. · 43e57ba0
  Peter Eastman authored Jan 13, 2012
  
  43e57ba0
- Tony Tye's optimizations to sorting. Also a couple of other very minor fixes. · c35407a8
  Peter Eastman authored Jan 13, 2012
  
  c35407a8
12 Jan, 2012 2 commits
- Implemented per-DOF uniform random numbers for OpenCL. Also fixed some bugs... · 052aea3e
  Peter Eastman authored Jan 12, 2012
```
Implemented per-DOF uniform random numbers for OpenCL.  Also fixed some bugs in getting and setting per-DOF variables.
```
  052aea3e
- Optimizations to CustomIntegrator: sum energy on the device, merge kernels when possible · 0d5f265c
  Peter Eastman authored Jan 12, 2012
  
  0d5f265c
11 Jan, 2012 4 commits
- Computing energy without forces caused the array of forces to be overwritten · b45e0d8e
  Peter Eastman authored Jan 11, 2012
  
  b45e0d8e
- Fixed bugs in velocity constraints · 5f95295e
  Peter Eastman authored Jan 11, 2012
  
  5f95295e
- Continuing to implement OpenCL CustomIntegrator: added velocity constraints... · 12c95e78
  Peter Eastman authored Jan 11, 2012
```
Continuing to implement OpenCL CustomIntegrator: added velocity constraints (not yet fully debugged)
```
  12c95e78
- Fixed bug in velocity constraints · 8819c217
  Peter Eastman authored Jan 11, 2012
  
  8819c217
09 Jan, 2012 2 commits
- Fixed compilation error when using double precision for CustomIntegrator · f820e172
  Peter Eastman authored Jan 09, 2012
  
  f820e172
- Continuing to implement OpenCL CustomIntegrator: added position constraints,... · 9e4cf579
  Peter Eastman authored Jan 09, 2012
```
Continuing to implement OpenCL CustomIntegrator: added position constraints, and use double precision where possible
```
  9e4cf579
06 Jan, 2012 2 commits
- Continuing implementation of OpenCL CustomIntegrator · dc8625a0
  Peter Eastman authored Jan 06, 2012
  
  dc8625a0
- Beginnings of OpenCL implementation of CustomIntegrator · c7c13602
  Peter Eastman authored Jan 06, 2012
  
  c7c13602
16 Dec, 2011 1 commit
- Implemented velocity constraints for CustomIntegrator · 50154b8b
  Peter Eastman authored Dec 16, 2011
  
  50154b8b
15 Dec, 2011 2 commits
- Created CustomIntegrator, including reference implementation · dfba24ea
  Peter Eastman authored Dec 15, 2011
  
  dfba24ea
- Memory leak fix · e9c5ab17
  Mark Friedrichs authored Dec 15, 2011
  
  e9c5ab17
13 Dec, 2011 2 commits
- Minor cleanup · c178e2c1
  Peter Eastman authored Dec 13, 2011
  
  c178e2c1
- Workarounds for bug in AMD compiler on Mac · 6bea0a80
  Peter Eastman authored Dec 13, 2011
  
  6bea0a80
12 Dec, 2011 3 commits
- Removed test Ewald/PME test for small systems · 8ae2a598
  Mark Friedrichs authored Dec 12, 2011
  
  8ae2a598
- Really(?) fixed illegal memory access · dacebfd3
  Peter Eastman authored Dec 12, 2011
  
  dacebfd3
- Fixed illegal memory access · 21804e95
  Peter Eastman authored Dec 12, 2011
  
  21804e95
08 Dec, 2011 2 commits
- Mod to diagnostic output · c306d802
  Mark Friedrichs authored Dec 08, 2011
  
  c306d802
- Fix for case where r=S · fefc9294
  Mark Friedrichs authored Dec 08, 2011
  
  fefc9294
01 Dec, 2011 1 commit
- Workaround for Nvidia compiler bug where compute level 1.2 processors try to... · b5009324
  Peter Eastman authored Dec 01, 2011
```
Workaround for Nvidia compiler bug where compute level 1.2 processors try to compile double precision code
```
  b5009324
29 Nov, 2011 2 commits
- Removed very small system tests · b5812780
  Mark Friedrichs authored Nov 29, 2011
  
  b5812780
- Workaround for bug on Lion that incorrectly reports the maximum workgroup size · 8e3be827
  Peter Eastman authored Nov 29, 2011
  
  8e3be827
28 Nov, 2011 1 commit
- Switched to a more accurate approximation for erfc() · 2586776f
  Peter Eastman authored Nov 28, 2011
  
  2586776f
23 Nov, 2011 2 commits
- Added copyright · 2b508482
  Mark Friedrichs authored Nov 23, 2011
```
Removed debugging code
```
  2b508482
- Edits to remove some VC9 warnings · 36762962
  Mark Friedrichs authored Nov 23, 2011
  
  36762962
17 Nov, 2011 3 commits
- Edit to remove Windows warnings · 1c2c661b
  Mark Friedrichs authored Nov 17, 2011
  
  1c2c661b
- Fix for force copy · 3c45b7ca
  Mark Friedrichs authored Nov 17, 2011
  
  3c45b7ca
- Fixed bug in parallel nonbonded force · 1e2606ec
  Peter Eastman authored Nov 17, 2011
  
  1e2606ec
15 Nov, 2011 3 commits
- By default, use OpenCL instead of CUDA · b9c09b79
  Peter Eastman authored Nov 15, 2011
  
  b9c09b79
- Minor changes to work under CUDA 4.1 · 0f83a741
  Peter Eastman authored Nov 15, 2011
  
  0f83a741
- Bug fix · 74e0ee22
  Peter Eastman authored Nov 15, 2011
  
  74e0ee22
14 Nov, 2011 2 commits
- Bug fix got GBVI force · 9e56b300
  Mark Friedrichs authored Nov 14, 2011
  
  9e56b300
- Bug fix for GBVI force · db8b58e3
  Mark Friedrichs authored Nov 14, 2011
  
  db8b58e3
12 Nov, 2011 1 commit
- Unit tests for nonbonded and GBSAOBC · c71f95bb
  Mark Friedrichs authored Nov 12, 2011
  
  c71f95bb
11 Nov, 2011 2 commits
- Update to nonbonded and implicit solvent tests · 38c2015e
  Mark Friedrichs authored Nov 11, 2011
  
  38c2015e
- Workaround for compiler bug on Lion · 31748d0b
  Peter Eastman authored Nov 11, 2011
  
  31748d0b