Commits · e861abbc49ec81166c626e478e4e3aae366ae80b · tsoc / openmm

21 Apr, 2011 1 commit
- Began implementing multi-GPU support · e861abbc
  Peter Eastman authored Apr 21, 2011
  
  e861abbc
28 Mar, 2011 1 commit
- Thread block sizes were initialized incorrectly · 0dd63d02
  Peter Eastman authored Mar 28, 2011
  
  0dd63d02
23 Mar, 2011 1 commit
- Fixed some uninitialized pointers · 65c025a1
  Peter Eastman authored Mar 23, 2011
  
  65c025a1
22 Mar, 2011 3 commits
- Removed debugging code that accidentally got left in · c12bac04
  Peter Eastman authored Mar 22, 2011
  
  c12bac04
- Disabled compiler optimizations for integrator kernels, since they caused excessive error on Fermi · 017e60c5
  Peter Eastman authored Mar 22, 2011
  
  017e60c5
- Trying to use an Integrator for multiple Contexts produces an exception · 7d4b549d
  Peter Eastman authored Mar 22, 2011
  
  7d4b549d
21 Mar, 2011 1 commit
- Include files added for gcc 4.3 · 17ab416a
  Mark Friedrichs authored Mar 21, 2011
  
  17ab416a
18 Mar, 2011 1 commit
- Minor improvements to Doxygen comments · 524bf8cb
  Peter Eastman authored Mar 18, 2011
  
  524bf8cb
17 Mar, 2011 1 commit
- Further cleanup to reference platform - mostly deleting lots of unnecessary "default return" values · 8086b201
  Peter Eastman authored Mar 17, 2011
  
  8086b201
16 Mar, 2011 1 commit
- Deleted lots of obsolete code · 51475608
  Peter Eastman authored Mar 16, 2011
  
  51475608
14 Mar, 2011 1 commit
- Fixed compilation errors in debug mode · 3b859566
  Peter Eastman authored Mar 14, 2011
  
  3b859566
07 Mar, 2011 1 commit
- Only call kCalculateCMAPTorsionForces() if numTorsions > 0 · 5adaa15e
  Mark Friedrichs authored Mar 07, 2011
  
  5adaa15e
05 Mar, 2011 1 commit
- Fixed bugs in CMAPTorsionForce · a84a2997
  Peter Eastman authored Mar 05, 2011
  
  a84a2997
04 Mar, 2011 1 commit
- Fixed bug in shared memory indexing for CustomNonbondedForce · 551eb600
  Peter Eastman authored Mar 04, 2011
  
  551eb600
03 Mar, 2011 1 commit
- Fixed round-off error that occasionally caused errors in the neighbor list · 0de92fdc
  Peter Eastman authored Mar 03, 2011
  
  0de92fdc
26 Feb, 2011 1 commit
- Python API wrappers are now part of OpenMM · 65b9d0b6
  Peter Eastman authored Feb 26, 2011
  
  65b9d0b6
23 Feb, 2011 1 commit
- Build universal binaries on OS X · abb19052
  Peter Eastman authored Feb 23, 2011
  
  abb19052
04 Feb, 2011 1 commit
- Initialize the positions and velocities of padding atoms to avoid the possibility of NaNs. · cd1223df
  Peter Eastman authored Feb 04, 2011
  
  cd1223df
02 Feb, 2011 1 commit
- Thread count for kReduceObcGbsaBornForces_kernel/kReduceGbviBornForces_kernel... · 00874c4a
  Mark Friedrichs authored Feb 02, 2011
```
Thread count for kReduceObcGbsaBornForces_kernel/kReduceGbviBornForces_kernel were too low for some systems/boards
```
  00874c4a
01 Feb, 2011 3 commits
- Fixed bug on AMD processors · b2c28984
  Peter Eastman authored Feb 01, 2011
  
  b2c28984
- Test case was crashing if the neighbor list needed to be resized · 6f4944e0
  Peter Eastman authored Feb 01, 2011
  
  6f4944e0
- Bug fix on AMD GPUs. · 3ec0d906
  Peter Eastman authored Feb 01, 2011
  
  3ec0d906
31 Jan, 2011 3 commits
- Fix for GbsaObc Born force w/ cutoffs · 9294047f
  Mark Friedrichs authored Jan 31, 2011
  
  9294047f
- Simplified constraint code. In the process, this fixed a bug that caused... · b9b7b40d
  Peter Eastman authored Jan 31, 2011
```
Simplified constraint code.  In the process, this fixed a bug that caused bubbles to appear in water when running on Fermi GPUs.
```
  b9b7b40d
- Fix for Born force calculation when cutoffs are applied · a161d091
  Mark Friedrichs authored Jan 31, 2011
  
  a161d091
20 Jan, 2011 1 commit
- Fixed compilation error · 07f8d5ce
  Peter Eastman authored Jan 20, 2011
  
  07f8d5ce
18 Jan, 2011 1 commit
- Fixed problems on compute level 1.2 GPUs · 81cd9f5f
  Peter Eastman authored Jan 18, 2011
  
  81cd9f5f
13 Jan, 2011 1 commit
- Fixed bug in evaluating tabulated functions · 3c16ceff
  Peter Eastman authored Jan 13, 2011
  
  3c16ceff
10 Jan, 2011 1 commit
- Bug fix when running on CPU · b549b66f
  Peter Eastman authored Jan 10, 2011
  
  b549b66f
05 Jan, 2011 2 commits
- Change to device selection code suggested by Mike Houston · 8b8defe8
  Peter Eastman authored Jan 05, 2011
  
  8b8defe8
- Fixed a bus error when the neighbor list size changes · 81cc37f3
  Peter Eastman authored Jan 05, 2011
  
  81cc37f3
04 Jan, 2011 1 commit
- Continuing refactoring of the reference platform · c27f5d1f
  Peter Eastman authored Jan 04, 2011
  
  c27f5d1f
03 Jan, 2011 1 commit
- First stage of a refactoring to clean up the reference platform · 0843c5f3
  Peter Eastman authored Jan 03, 2011
  
  0843c5f3
04 Dec, 2010 1 commit
- Eliminated local memory bank conflicts · db8a55b3
  Peter Eastman authored Dec 04, 2010
  
  db8a55b3
17 Nov, 2010 1 commit
- Created CustomGBForce kernels optimized for CPU. Fixed bugs in CPU GBSA kernels. · 562cfb39
  Peter Eastman authored Nov 17, 2010
  
  562cfb39
30 Oct, 2010 1 commit
- Created GBSA kernels optimized for CPU · 38a60fbf
  Peter Eastman authored Oct 30, 2010
  
  38a60fbf
28 Oct, 2010 2 commits
- Fixed test cases that were overly strict · d28df828
  Peter Eastman authored Oct 28, 2010
  
  d28df828
- Fixes and optimizations to PME on CPU · 0b96aa2e
  Peter Eastman authored Oct 28, 2010
  
  0b96aa2e
26 Oct, 2010 1 commit
- Bug fix · e28ce558
  Peter Eastman authored Oct 26, 2010
  
  e28ce558
21 Oct, 2010 1 commit
- Continuing to optimize nonbonded kernels for CPU · 077a93c8
  Peter Eastman authored Oct 21, 2010
  
  077a93c8