Commits · 58b6e3b6b79b103c187df4cc579502677f3dd3ff · tsoc / openmm

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
11 Jan, 2017 1 commit
- Fix for errors on Pascal GPUs · 5044c12d
  Peter Eastman authored Jan 11, 2017
  
  5044c12d
10 Jan, 2017 1 commit
- Fixed bug in building neighbor list · cfa7ab82
  Peter Eastman authored Jan 10, 2017
  
  cfa7ab82
20 Dec, 2016 1 commit
- Fixed bug in CustomIntegrator · 12046dc5
  peastman authored Dec 20, 2016
  
  12046dc5
19 Dec, 2016 3 commits

Implemented real space CPU LJPME terms. · e8cdf374

Andy Simmonett authored Aug 17, 2016

o Only reference reciprocal space code works, for now.
o Vector lengths of 4 and 8 implemented and tested.
o Tests pass for Reference and CPU platforms.

e8cdf374

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

17 Dec, 2016 1 commit
- Fixed bug merging steps in CustomIntegrator · 74dba059
  peastman authored Dec 16, 2016
  
  74dba059
13 Dec, 2016 2 commits
- Hopefully fixed compilation error on Windows · 5447bb74
  peastman authored Dec 12, 2016
  
  5447bb74
- Fixed a memory leak · e83a2f7c
  peastman authored Dec 12, 2016
  
  e83a2f7c
02 Dec, 2016 1 commit
- Fixed error building neighbor list with triclinic boxes · 5e535679
  Peter Eastman authored Dec 02, 2016
  
  5e535679
01 Dec, 2016 2 commits
- Fixed error compiling kernel · ea3c4747
  Peter Eastman authored Dec 01, 2016
  
  ea3c4747
- Langevin integrator supports setting friction to 0 · 37a87d8a
  Peter Eastman authored Dec 01, 2016
  
  37a87d8a
30 Nov, 2016 2 commits
- Disable fine-grained pair list · b7d91a8e
  Peter Eastman authored Nov 30, 2016
  
  b7d91a8e
- Fixes to CustomIntegrator · 403e4744
  Peter Eastman authored Nov 29, 2016
  
  403e4744
18 Nov, 2016 3 commits

Implemented real space CPU LJPME terms. · 40a7363d

Andy Simmonett authored Aug 17, 2016

o Only reference reciprocal space code works, for now.
o Vector lengths of 4 and 8 implemented and tested.
o Tests pass for Reference and CPU platforms.

40a7363d

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

07 Nov, 2016 1 commit
- Fixed bug in switching functions with CustomNonbondedForce · c300870a
  Peter Eastman authored Nov 07, 2016
  
  c300870a
18 Oct, 2016 2 commits
- Fixed bug in OpenCL as well · 2c47f7b2
  Peter Eastman authored Oct 18, 2016
  
  2c47f7b2
- Fixed bug computing neighbor list · 556dddb6
  Peter Eastman authored Oct 18, 2016
  
  556dddb6
13 Oct, 2016 3 commits
- Fixed bug computing energies without forces · 1ded9a60
  Peter Eastman authored Oct 13, 2016
  
  1ded9a60
- Further improvements to pair list · 7c911459
  Peter Eastman authored Oct 13, 2016
  
  7c911459
- Remove warning about runtime compiler on CUDA 8.0 · fd91f608
  Peter Eastman authored Oct 13, 2016
  
  fd91f608
11 Oct, 2016 1 commit
- Fixed bug in reference implementation of VariableLangevinIntegrator · 38f8ffb5
  Peter Eastman authored Oct 11, 2016
  
  38f8ffb5
26 Sep, 2016 1 commit
- Fixed error when CustomIntegrator modifies step size · 9908d249
  Peter Eastman authored Sep 26, 2016
  
  9908d249
23 Sep, 2016 1 commit
- Throw an exception if a barostat is used with a non-periodic system · dd140429
  peastman authored Sep 23, 2016
  
  dd140429
22 Sep, 2016 3 commits
- Improvements to fine grained pair list · 9650d66e
  Peter Eastman authored Sep 22, 2016
  
  9650d66e
- Fixed incorrect bound · a3f22ab9
  Peter Eastman authored Sep 22, 2016
  
  a3f22ab9
- Fixed a potential nan · f75c5ee6
  Peter Eastman authored Sep 22, 2016
  
  f75c5ee6
14 Sep, 2016 1 commit
- Beginning of implementing fine grained pair list · 5fa4345f
  Peter Eastman authored Sep 14, 2016
  
  5fa4345f
12 Sep, 2016 1 commit
- Minor optimizations · 5ab3c394
  Peter Eastman authored Sep 12, 2016
  
  5ab3c394
06 Sep, 2016 2 commits
- Bug fix · ddcbe161
  Peter Eastman authored Sep 06, 2016
  
  ddcbe161
- Improved GB performance in mixed precision · bb7cba08
  Peter Eastman authored Sep 06, 2016
  
  bb7cba08
02 Sep, 2016 2 commits
- Minor code cleanup · 43c8e814
  peastman authored Sep 02, 2016
  
  43c8e814
- If temp directory does not exist, use runtime compiler · bdc8f29e
  Peter Eastman authored Sep 02, 2016
  
  bdc8f29e
19 Aug, 2016 2 commits
- Further optimizations to neighbor list · b07cf776
  Peter Eastman authored Aug 19, 2016
  
  b07cf776
- Minor optimizations · d927ff49
  Peter Eastman authored Aug 19, 2016
  
  d927ff49
15 Aug, 2016 1 commit
- Empty interaction group should produce no interactions · 8a9a5026
  peastman authored Aug 15, 2016
  
  8a9a5026
11 Aug, 2016 1 commit
- Optimization to CustomNonbondedForce and CustomIntegrator on CPU · bf0b43c5
  peastman authored Aug 11, 2016
  
  bf0b43c5