Commits · 717df45373e4fc33c4fc493b3a7d6a6b8396c1af · tsoc / openmm

03 Jul, 2017 1 commit
- CustomIntegrator avoids extra force computations when UpdateContextState doesn't change them · 717df453
  peastman authored Jul 03, 2017
  
  717df453
19 Jun, 2017 2 commits
- Improved performance of computing sums with CustomIntegrator · ffddfb86
  Peter Eastman authored Jun 19, 2017
  
  ffddfb86
- Sum energy on the GPU · 711c3a5a
  Peter Eastman authored Jun 19, 2017
  
  711c3a5a
16 Jun, 2017 1 commit
- CUDA implementation of CustomCVForce · f995aceb
  Peter Eastman authored Jun 16, 2017
  
  f995aceb
26 May, 2017 1 commit
- OpenCL and CUDA CustomIntegrator avoid duplicate computations · 6a0e1bd5
  Peter Eastman authored May 26, 2017
  
  6a0e1bd5
18 May, 2017 1 commit
- CUDA implementation of tabulated functions for CustomIntegrator · 85c0f767
  Peter Eastman authored May 18, 2017
  
  85c0f767
15 Feb, 2017 2 commits
- Use lambdas for thread pool tasks · 859bfd6c
  peastman authored Feb 15, 2017
  
  859bfd6c
- Optimizations to updateParametersInContext() for CUDA · 2a1e9acf
  Peter Eastman authored Feb 15, 2017
  
  2a1e9acf
08 Feb, 2017 1 commit
- Disable CPU PME when using dispersion PME · 09d22418
  Peter Eastman authored Feb 08, 2017
  
  09d22418
28 Jan, 2017 1 commit
- Fixed bug computing B-spline moduli · e94e4d0a
  Peter Eastman authored Jan 27, 2017
  
  e94e4d0a
25 Jan, 2017 1 commit
- Reduced duplication in the code for Coulomb and LJ PME · f7a102fb
  Peter Eastman authored Jan 25, 2017
  
  f7a102fb
24 Jan, 2017 1 commit
- Cleanup to CUDA dispersion PME code · dbcc494f
  Peter Eastman authored Jan 24, 2017
  
  dbcc494f
19 Jan, 2017 1 commit
- Added initial CUDA LJPME code, and modified cpupme plugin to handle LJPME as a standalone method. · 7b66ba19
  Andy Simmonett authored Jan 19, 2017
  
  7b66ba19
13 Oct, 2016 1 commit
- Further improvements to pair list · 7c911459
  Peter Eastman authored Oct 13, 2016
  
  7c911459
26 Sep, 2016 1 commit
- Fixed error when CustomIntegrator modifies step size · 9908d249
  Peter Eastman authored Sep 26, 2016
  
  9908d249
14 Sep, 2016 1 commit
- Beginning of implementing fine grained pair list · 5fa4345f
  Peter Eastman authored Sep 14, 2016
  
  5fa4345f
05 Aug, 2016 1 commit
- Prefer nvcc over runtime compiler · 978e3a08
  Peter Eastman authored Aug 05, 2016
  
  978e3a08
01 Aug, 2016 1 commit
- Began CUDA version of GayBerneForce · 222b3bb4
  peastman authored Aug 01, 2016
  
  222b3bb4
29 Jul, 2016 1 commit
- CUDA and OpenCL implementation of parameter derivatives for CustomCentroidBondForce · b90354c9
  Peter Eastman authored Jul 29, 2016
  
  b90354c9
27 Jul, 2016 3 commits
- Continuing CUDA implementation of parameter derivatives · ccb2000d
  Peter Eastman authored Jul 27, 2016
  
  ccb2000d
- Continuing CUDA implementation of parameter derivatives · 4949017b
  Peter Eastman authored Jul 27, 2016
  
  4949017b
- Began CUDA implementation of parameter derivatives · eae8def5
  Peter Eastman authored Jul 27, 2016
  
  eae8def5
06 Jul, 2016 2 commits
- Continuing to implement derivatives with respect to parameters · 8e01339d
  peastman authored Jul 06, 2016
  
  8e01339d
- Beginnings of support for derivatives with respect to parameters · cd566c63
  peastman authored Jul 06, 2016
  
  cd566c63
25 May, 2016 1 commit
- Improved method for resizing neighbor list · 6cc2edd1
  Peter Eastman authored May 25, 2016
  
  6cc2edd1
05 May, 2016 1 commit
- Changing box vectors does not change positions · 32ea2e9d
  Peter Eastman authored May 05, 2016
  
  32ea2e9d
21 Apr, 2016 1 commit
- Unified names of platform properties · f12cb008
  Peter Eastman authored Apr 21, 2016
  
  f12cb008
29 Mar, 2016 1 commit
- Added property to request deterministic forces · cddeb60f
  Peter Eastman authored Mar 28, 2016
  
  cddeb60f
28 Mar, 2016 1 commit
- Fixed bug using tabulated functions with interaction groups · 52ed82ec
  Peter Eastman authored Mar 28, 2016
  
  52ed82ec
04 Feb, 2016 1 commit
- Parallelized the code for downloading positions · 8d293880
  Peter Eastman authored Feb 04, 2016
  
  8d293880
21 Jan, 2016 1 commit
- Created property for disabling the PME stream · 3a0fa3b2
  Peter Eastman authored Jan 20, 2016
  
  3a0fa3b2
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 1 commit

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

21 Sep, 2015 1 commit
- Changes to generating nonbonded kernels · a47300e6
  Peter Eastman authored Sep 21, 2015
  
  a47300e6
18 Sep, 2015 1 commit
- Began CUDA implementation of periodicdistance() function for CustomExternalForce · 0b77ab91
  peastman authored Sep 18, 2015
  
  0b77ab91
03 Sep, 2015 1 commit
- Added NonbondedForce::getPMEParametersInContext() · 4c6d48ba
  peastman authored Sep 03, 2015
  
  4c6d48ba
02 Sep, 2015 1 commit
- 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
10 Aug, 2015 1 commit
- Ensure neighbor list is large enough on first step · cb599d67
  Peter Eastman authored Aug 10, 2015
  
  cb599d67