Commits · ffddfb863d9d2f9be10071b123067bb008606154 · tsoc / openmm

19 Jun, 2017 1 commit
- Improved performance of computing sums with CustomIntegrator · ffddfb86
  Peter Eastman authored Jun 19, 2017
  
  ffddfb86
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
- OpenCL implementation of tabulated functions for CustomIntegrator · e82ace44
  peastman authored May 18, 2017
  
  e82ace44
15 Feb, 2017 1 commit
- Use lambdas for thread pool tasks · 859bfd6c
  peastman authored Feb 15, 2017
  
  859bfd6c
14 Feb, 2017 1 commit
- Optimizations to updateParametersInContext() for OpenCL · 67091abf
  Peter Eastman authored Feb 14, 2017
  
  67091abf
08 Feb, 2017 2 commits
- Disable CPU PME when using dispersion PME on OpenCL · 625f6440
  Peter Eastman authored Feb 08, 2017
  
  625f6440
- Created OpenCL implementation of dispersion PME · 5ef1d4eb
  Peter Eastman authored Feb 08, 2017
  
  5ef1d4eb
19 Dec, 2016 2 commits

Updated tests, to compare to Gromacs · 1b31ef62

Andy Simmonett authored Aug 15, 2016

o Added C12 shift term, to match GMX.
o Added tests to compare energies and forces directly to GMX, with and without exclusions.
o Modified set/get LJPME parameters to look similar to electrostatic equivalents.

1b31ef62

Initial reference implementation of LJPME. · 6cc49dbe
Andy Simmonett authored Aug 11, 2016

6cc49dbe

18 Nov, 2016 2 commits

Updated tests, to compare to Gromacs · 42e695c7

Andy Simmonett authored Aug 15, 2016

42e695c7

Initial reference implementation of LJPME. · a919ab44
Andy Simmonett authored Aug 11, 2016

a919ab44

26 Sep, 2016 1 commit
- Fixed error when CustomIntegrator modifies step size · 9908d249
  Peter Eastman authored Sep 26, 2016
  
  9908d249
29 Jul, 2016 1 commit
- CUDA and OpenCL implementation of parameter derivatives for CustomCentroidBondForce · b90354c9
  Peter Eastman authored Jul 29, 2016
  
  b90354c9
26 Jul, 2016 1 commit
- OpenCL implementation of parameter derivatives for CustomIntegrator · dbdf1c68
  peastman authored Jul 26, 2016
  
  dbdf1c68
22 Jul, 2016 1 commit
- OpenCL implementation of parameter derivatives for CustomGBForce · 74efa95f
  peastman authored Jul 22, 2016
  
  74efa95f
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
20 May, 2016 2 commits
- Continuing OpenCL implementation of GayBerneForce · 522e133e
  peastman authored May 20, 2016
  
  522e133e
- Began creating OpenCL implementation of GayBerneForce · 69cab567
  peastman authored May 19, 2016
  
  69cab567
05 May, 2016 1 commit
- Changing box vectors does not change positions · 32ea2e9d
  Peter Eastman authored May 05, 2016
  
  32ea2e9d
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
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
03 Sep, 2015 1 commit
- Added NonbondedForce::getPMEParametersInContext() · 4c6d48ba
  peastman authored Sep 03, 2015
  
  4c6d48ba
02 Sep, 2015 1 commit
- Created OpenCL version of CustomCentroidBondForce · 7893f59a
  peastman authored Sep 02, 2015
  
  7893f59a
29 Jul, 2015 1 commit
- Very minor optimizations · ef627240
  peastman authored Jul 29, 2015
  
  ef627240
17 Jul, 2015 1 commit
- OpenCL CustomIntegrator supports if and while blocks · 9ddded35
  peastman authored Jul 17, 2015
  
  9ddded35
09 Jul, 2015 1 commit
- OpenCL allows different force groups to have different cutoffs · f065df01
  Peter Eastman authored Jul 09, 2015
  
  f065df01
22 Apr, 2015 1 commit
- Fixed bug in CustomIntegrator · 4cf66cab
  Peter Eastman authored Apr 22, 2015
  
  4cf66cab
15 Apr, 2015 1 commit
- OpenCL FFT stores only non-redundant elements · ad62d81e
  Peter Eastman authored Apr 15, 2015
  
  ad62d81e
17 Mar, 2015 1 commit
- CUDA and OpenCL implementations of CMAPTorsionForce::updateParametersInContext() · 6dc2f9a8
  peastman authored Mar 16, 2015
  
  6dc2f9a8
16 Mar, 2015 1 commit
- Added updateParametersInContext() to CMAPTorsionForce, and implemented in reference platform · 474bbf7a
  peastman authored Mar 16, 2015
  
  474bbf7a
06 Mar, 2015 1 commit
- For multi-GPU, exceeding the size of the neighbor list causes the forces to be marked as invalid · bd666c27
  peastman authored Mar 06, 2015
  
  bd666c27
13 Oct, 2014 1 commit
- GBSAOBCForce allows the surface area energy to be changed · 34a604b8
  peastman authored Oct 13, 2014
  
  34a604b8
09 Oct, 2014 1 commit
- Further optimizations to NonbondedForce · 3d1b2186
  peastman authored Oct 09, 2014
  
  3d1b2186
08 Oct, 2014 1 commit
- OpenCL platform does PME on a separate stream · 94aa8c3f
  peastman authored Oct 08, 2014
  
  94aa8c3f
03 Sep, 2014 1 commit
- Created OpenCL version of CustomManyParticleForce (not yet fully debugged) · 6f7dee30
  peastman authored Sep 03, 2014
  
  6f7dee30
27 Jan, 2014 1 commit

Tabulated function parameters are hardcoded in the kernel instead of being... · 0a1a011d

peastman authored Jan 27, 2014

Tabulated function parameters are hardcoded in the kernel instead of being stored in an array.  This makes the code simpler and may help performance slightly.

0a1a011d

11 Jan, 2014 1 commit
- Fixed a bug in OpenCL implementation of CustomGBForce · 44e65cb1
  peastman authored Jan 10, 2014
  
  44e65cb1