Commits · 844a91b440bc24a24c158eb917c156c20335a43d · tsoc / openmm

11 Dec, 2015 1 commit
- Fixed error in energy computation · 86b2af14
  peastman authored Dec 11, 2015
  
  86b2af14
05 Nov, 2015 1 commit
- Fixed a race condition in energy computation · 5cb6ad03
  Peter Eastman authored Nov 05, 2015
  
  5cb6ad03
04 Nov, 2015 1 commit
- Finished implementing CompoundIntegrator · 5fa6fbc1
  Peter Eastman authored Nov 04, 2015
  
  5fa6fbc1
25 Oct, 2015 3 commits
- code review · eb5a680d
  Robert McGibbon authored Oct 25, 2015
  
  eb5a680d
- Update CudaContext.cpp · 4930cd8c
  Robert T. McGibbon authored Oct 25, 2015
  
  4930cd8c
- Ensure context can be created when selecting CUDA device · 43926c46
  Robert T. McGibbon authored Oct 23, 2015
```
This change is intended to improve the behavior when multiple
CUDA contexts are created on a node with multiple CUDA GPUs,
each of which is set to process-exclusive mode.
```
  43926c46
19 Oct, 2015 2 commits
- Update based on code review · b00edc8e
  Robert T. McGibbon authored Oct 19, 2015
  
  b00edc8e
- Fix for r=0 in periodicdistance · fd792ec1
  Robert T. McGibbon authored Oct 19, 2015
  
  fd792ec1
08 Oct, 2015 1 commit
- Added checks for nan coordinates in CUDA and OpenCL · dd5e8e8b
  Peter Eastman authored Oct 08, 2015
  
  dd5e8e8b
02 Oct, 2015 1 commit
- Further improved energy accuracy in mixed precision mode · 1f2b65da
  Peter Eastman authored Oct 02, 2015
  
  1f2b65da
21 Sep, 2015 1 commit
- Changes to generating nonbonded kernels · a47300e6
  Peter Eastman authored Sep 21, 2015
  
  a47300e6
18 Sep, 2015 2 commits
- Finished CUDA implementation of periodicdistance() · 91a8cc49
  Peter Eastman authored Sep 18, 2015
  
  91a8cc49
- Began CUDA implementation of periodicdistance() function for CustomExternalForce · 0b77ab91
  peastman authored Sep 18, 2015
  
  0b77ab91
09 Sep, 2015 2 commits
- Reenabled cuFFT on CUDA 7.5 or later · ec9cbc4b
  Peter Eastman authored Sep 09, 2015
  
  ec9cbc4b
- Fixed various bugs in CustomCentroidBondForce · 4a3f1743
  peastman authored Sep 09, 2015
  
  4a3f1743
04 Sep, 2015 1 commit
- Throw an exception if an illegal device or platform index is specified · d5f5193f
  peastman authored Sep 04, 2015
  
  d5f5193f
03 Sep, 2015 1 commit
- Added NonbondedForce::getPMEParametersInContext() · 4c6d48ba
  peastman authored Sep 03, 2015
  
  4c6d48ba
02 Sep, 2015 3 commits
- Created OpenCL version of CustomCentroidBondForce · 7893f59a
  peastman authored Sep 02, 2015
  
  7893f59a
- Finished CUDA version of CustomCentroidBondForce · 5d9fc98b
  peastman authored Sep 02, 2015
  
  5d9fc98b
- Began CUDA version of CustomCentroidBondForce · 4d823b0a
  peastman authored Sep 02, 2015
  
  4d823b0a
27 Aug, 2015 1 commit
- Python 2/3 compatibility in single code base, plus python 3 testing on travis. · b7088b74
  peastman authored Aug 10, 2015
  
  b7088b74
20 Aug, 2015 1 commit
- Fixed an unnecessary exception in SETTLE code · 1342158e
  peastman authored Aug 20, 2015
  
  1342158e
10 Aug, 2015 1 commit
- Ensure neighbor list is large enough on first step · cb599d67
  Peter Eastman authored Aug 10, 2015
  
  cb599d67
03 Aug, 2015 1 commit
- Fixed segfault in AmoebaMultipoleForce · d33b232e
  peastman authored Aug 03, 2015
  
  d33b232e
29 Jul, 2015 2 commits
- Very minor optimizations · ef627240
  peastman authored Jul 29, 2015
  
  ef627240
- Optimizations to custom integrator · c744444a
  peastman authored Jul 29, 2015
  
  c744444a
24 Jul, 2015 2 commits
- Fixed potential compilation error in CUDA FFT · 3fd5e2c5
  Peter Eastman authored Jul 24, 2015
  
  3fd5e2c5
- Added missing Windows imports · 48c77012
  peastman authored Jul 24, 2015
  
  48c77012
20 Jul, 2015 1 commit
- Bug fix: merging two per-DOF steps could prevent global values from being propagated to the GPU · c114f2fe
  peastman authored Jul 20, 2015
  
  c114f2fe
16 Jul, 2015 3 commits
- CUDA CustomIntegrator supports if and while blocks · 506908ce
  peastman authored Jul 16, 2015
  
  506908ce
- Lots of cleanup to CUDA CustomIntegrator · 0360c770
  peastman authored Jul 16, 2015
  
  0360c770
- Began overhaul of CUDA CustomIntegrator in preparation for supporting flow control · 59c809c0
  peastman authored Jul 16, 2015
  
  59c809c0
07 Jul, 2015 1 commit
- CUDA allows different force groups to have different cutoffs · 85532a52
  Peter Eastman authored Jul 07, 2015
  
  85532a52
08 Jun, 2015 1 commit
- Fixed a compilation error on some compilers · 4200d228
  peastman authored Jun 08, 2015
  
  4200d228
03 Jun, 2015 1 commit
- Fixed race condition doing PME in a separate stream · 81df8d49
  peastman authored Jun 03, 2015
  
  81df8d49
02 Jun, 2015 2 commits
- Deleted an unused function · ad0e95ab
  Peter Eastman authored Jun 02, 2015
  
  ad0e95ab
- Cleaned up CUDA FFT code · 82069311
  Peter Eastman authored Jun 02, 2015
  
  82069311
30 May, 2015 1 commit
- Ported OpenCL FFT to CUDA · d3e91b15
  peastman authored May 29, 2015
  
  d3e91b15
27 May, 2015 1 commit
- Disabled PME stream on CUDA 7 · 1b1ea94f
  peastman authored May 27, 2015
  
  1b1ea94f
06 May, 2015 1 commit
- Implemented select() in custom expressions · 2b7bbdb0
  peastman authored May 06, 2015
  
  2b7bbdb0