Commits · 19d92e1d9ea1b878d53658ad4b362c0337fe6a24 · tsoc / openmm

19 Mar, 2012 1 commit

Variable time step integrators correctly report the size of the last step... · 761b4bbf

Peter Eastman authored Mar 19, 2012

Variable time step integrators correctly report the size of the last step taken.  Also improved accuracy of integration unit tests.

761b4bbf

15 Mar, 2012 1 commit
- NonbondedForce sometimes included energy terms that weren't appropriate to the... · 1dffa999
  Peter Eastman authored Mar 15, 2012
```
NonbondedForce sometimes included energy terms that weren't appropriate to the specified force groups
```
  1dffa999
14 Mar, 2012 1 commit
- AMD support for 64 bit fixed point forces (currently disabled) · a5a7b902
  Peter Eastman authored Mar 14, 2012
  
  a5a7b902
24 Feb, 2012 1 commit
- Fixed bugs in CustomIntegrator, including incorrect examples of velocity verlet with constraints · 7b383c7e
  Peter Eastman authored Feb 24, 2012
  
  7b383c7e
16 Feb, 2012 1 commit
- CustomIntegrator computed energy incorrectly · 18c9ba59
  Peter Eastman authored Feb 16, 2012
  
  18c9ba59
14 Feb, 2012 2 commits
- OpenCL implementation of multiple time step integrators · 91247209
  Peter Eastman authored Feb 14, 2012
  
  91247209
- Created architecture for multiple time step integrators and completed reference implementation · 8ecf9e35
  Peter Eastman authored Feb 14, 2012
  
  8ecf9e35
10 Feb, 2012 1 commit
- ApplyConstraintsKernel did not work correctly · cf7a8bcb
  Peter Eastman authored Feb 10, 2012
  
  cf7a8bcb
31 Jan, 2012 1 commit
- LocalEnergyMinimizer works with virtual sites · f30ddfa4
  Peter Eastman authored Jan 31, 2012
  
  f30ddfa4
27 Jan, 2012 1 commit
- Tony's optimizations to reduce local memory use · fed50628
  Peter Eastman authored Jan 27, 2012
  
  fed50628
25 Jan, 2012 1 commit
- OpenCL implementation of virtual sites · 94ecc958
  Peter Eastman authored Jan 25, 2012
  
  94ecc958
14 Jan, 2012 1 commit
- Bug fix to previous bug fix · b0bda3a1
  Peter Eastman authored Jan 14, 2012
  
  b0bda3a1
13 Jan, 2012 2 commits
- Fixed bug in CustomIntegrator when atoms get reordered · 69812ad7
  Peter Eastman authored Jan 13, 2012
  
  69812ad7
- 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
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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 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
```
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 1 commit
- Using fast approximation for erfc instead of tabulated values · 0e5d3fb1
  Peter Eastman authored Sep 02, 2011
  
  0e5d3fb1