Commits · 0d5f265cea326eac04ea8c599ee93f90acfdd2fb · tsoc / openmm

12 Jan, 2012 1 commit
- Optimizations to CustomIntegrator: sum energy on the device, merge kernels when possible · 0d5f265c
  Peter Eastman authored Jan 12, 2012
  
  0d5f265c
11 Jan, 2012 2 commits
- Computing energy without forces caused the array of forces to be overwritten · b45e0d8e
  Peter Eastman authored Jan 11, 2012
  
  b45e0d8e
- Continuing to implement OpenCL CustomIntegrator: added velocity constraints... · 12c95e78
  Peter Eastman authored Jan 11, 2012
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Continuing to implement OpenCL CustomIntegrator: added velocity constraints (not yet fully debugged)
```
  12c95e78
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
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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
11 Nov, 2011 1 commit
- Workaround for compiler bug on Lion · 31748d0b
  Peter Eastman authored Nov 11, 2011
  
  31748d0b
04 Nov, 2011 2 commits
- Fixed bugs in CPU version of PME · bc961dd3
  Peter Eastman authored Nov 04, 2011
  
  bc961dd3
- Fixed bugs in CPU version of Custom GB · 52a6a366
  Peter Eastman authored Nov 04, 2011
  
  52a6a366
25 Oct, 2011 1 commit
- More changes from Tony to reduce local memory use · ce74c6ae
  Peter Eastman authored Oct 25, 2011
  
  ce74c6ae
18 Oct, 2011 1 commit
- Bug fixes to CustomGBForce · 906a0473
  Peter Eastman authored Oct 18, 2011
  
  906a0473
12 Oct, 2011 1 commit
- Bug fixes to OpenCL RPMD · 49e268f1
  Peter Eastman authored Oct 12, 2011
  
  49e268f1
07 Oct, 2011 2 commits
- Added "const" and "restrict" to lots of kernel arguments to let the compiler do more optimizations · 69e75377
  Peter Eastman authored Oct 07, 2011
  
  69e75377
- Fixed errors in GB on AMD GPUs · bf8b9f30
  Peter Eastman authored Oct 07, 2011
  
  bf8b9f30
21 Sep, 2011 1 commit
- Optimizations to GB · cf4c6d52
  Peter Eastman authored Sep 21, 2011
  
  cf4c6d52
19 Sep, 2011 1 commit
- Minor optimizations to custom forces · 84f5e008
  Peter Eastman authored Sep 19, 2011
  
  84f5e008
16 Sep, 2011 1 commit
- Fixed crash when the neighbor list arrays have been resized · 0ee958fb
  Peter Eastman authored Sep 16, 2011
  
  0ee958fb
14 Sep, 2011 2 commits
- Converted more forces to use OpenCLBondedUtilities · f51a85b9
  Peter Eastman authored Sep 14, 2011
  
  f51a85b9
- Created OpenCLBondedUtilities · 42b9d891
  Peter Eastman authored Sep 14, 2011
  
  42b9d891
12 Sep, 2011 1 commit
- Reduced the number of kernel executions to clear buffers · 9ab32c50
  Peter Eastman authored Sep 12, 2011
  
  9ab32c50
09 Sep, 2011 1 commit
- Fixed error on GPUs with only 16K local memory · 61c50862
  Peter Eastman authored Sep 09, 2011
  
  61c50862
08 Sep, 2011 1 commit
- Optimizations to PME reciprocal space calculation · 592dc5a9
  Peter Eastman authored Sep 08, 2011
  
  592dc5a9
07 Sep, 2011 1 commit
- Optimizations to FFT · c08d8a53
  Peter Eastman authored Sep 07, 2011
  
  c08d8a53
02 Sep, 2011 2 commits
- Using fast approximation for erfc instead of tabulated values · 0e5d3fb1
  Peter Eastman authored Sep 02, 2011
  
  0e5d3fb1
- On Fermi, store forces as 64 bit fixed point and update with atomic... · d9029f61
  Peter Eastman authored Sep 02, 2011
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On Fermi, store forces as 64 bit fixed point and update with atomic operations.  Also various other minor optimizations.
```
  d9029f61
22 Aug, 2011 1 commit
- Fixed another case where the exclusions for CustomGBForce could be handled incorrectly · 84a14401
  Peter Eastman authored Aug 22, 2011
  
  84a14401
18 Aug, 2011 1 commit
- Fixed bug when CustomGBForce was told to use exclusions, but didn't have any... · e274d455
  Peter Eastman authored Aug 18, 2011
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Fixed bug when CustomGBForce was told to use exclusions, but didn't have any exclusions.  (See bug 1519.)
```
  e274d455
05 Jul, 2011 1 commit
- Implemented faster version of charge spreading on GPUs that support 64 bit atomics · ec3ee586
  Peter Eastman authored Jul 05, 2011
  
  ec3ee586
09 May, 2011 1 commit
- Restructured the use of force buffers in a new way that hopefully really works everywhere. · 7943a339
  Peter Eastman authored May 09, 2011
  
  7943a339
29 Apr, 2011 1 commit
- Reduced number of force buffers to one per work group. Increased work group... · 80eb063d
  Peter Eastman authored Apr 29, 2011
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Reduced number of force buffers to one per work group.  Increased work group size for nonbonded interactions.
```
  80eb063d
28 Apr, 2011 1 commit
- Added pthreads library for Windows. Fixed other errors and warnings under Windows. · cb75edd4
  Peter Eastman authored Apr 28, 2011
  
  cb75edd4
23 Apr, 2011 1 commit
- Continuing to implement multi-GPU support · b51a1b3c
  Peter Eastman authored Apr 23, 2011
  
  b51a1b3c
22 Apr, 2011 1 commit
- Continuing to implement multi-GPU support · 5a89d510
  Peter Eastman authored Apr 22, 2011
  
  5a89d510
21 Apr, 2011 1 commit
- Began implementing multi-GPU support · e861abbc
  Peter Eastman authored Apr 21, 2011
  
  e861abbc
22 Mar, 2011 1 commit
- Disabled compiler optimizations for integrator kernels, since they caused excessive error on Fermi · 017e60c5
  Peter Eastman authored Mar 22, 2011
  
  017e60c5
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
01 Feb, 2011 1 commit
- Fixed bug on AMD processors · b2c28984
  Peter Eastman authored Feb 01, 2011
  
  b2c28984
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