Commits · 7e72bafbbc892b6c89d02e06862bacaefd8f933d · tsoc / openmm

11 Dec, 2019 1 commit
- Fix OpenCL and CUDA kernels after review · 88224d12
  Andy Simmonett authored Dec 11, 2019
  
  88224d12
04 Dec, 2019 1 commit
- Fix array resize problems in Cuda and OpenCL kernels · 0e396127
  Andy Simmonett authored Dec 04, 2019
  
  0e396127
15 Nov, 2019 1 commit
- Apply more cleanup after last review round. · 79ed6274
  Andy Simmonett authored Nov 15, 2019
  
  79ed6274
12 Nov, 2019 1 commit
- Add CUDA and OpenCL hardwall constraints and Drude integration with serialization · 7f1dd6a3
  Andy Simmonett authored Nov 12, 2019
  
  7f1dd6a3
25 Oct, 2019 3 commits
- Avoid unnecessary force evaluation when computing kinetic energy · 88209091
  Peter Eastman authored Oct 25, 2019
  
  88209091
- Remove file accidentally included in previous commit · 75104c41
  Andy Simmonett authored Oct 25, 2019
  
  75104c41
- Implement NHC for OpenCL platform · 98f73120
  Andy Simmonett authored Oct 25, 2019
  
  98f73120
24 Oct, 2019 2 commits
- Added comments to BAOAB kernels · 6333db3a
  peastman authored Oct 24, 2019
  
  6333db3a
- Catch exception when cl::Platform::get() fails. · 930d985e
  peastman authored Oct 24, 2019
  
  930d985e
23 Oct, 2019 1 commit
- Do not register OpenCL platform if no implementations are available · 7439189b
  peastman authored Oct 23, 2019
  
  7439189b
18 Oct, 2019 1 commit
- Bug fixes to BAOABLangevinIntegrator · bc71de2c
  Peter Eastman authored Oct 18, 2019
  
  bc71de2c
08 Oct, 2019 2 commits
- CUDA implementation of BAOABLangevinIntegrator · a4bf00ee
  Peter Eastman authored Oct 08, 2019
  
  a4bf00ee
- OpenCL implementation of BAOABLangevinIntegrator · ad7acc66
  peastman authored Oct 08, 2019
  
  ad7acc66
10 Sep, 2019 1 commit
- Added max step size option to variable step size integrators · 0620a02f
  peastman authored Sep 10, 2019
  
  0620a02f
09 Aug, 2019 1 commit
- Fixed errors on Navi GPUs · f5cdb0c0
  Peter Eastman authored Aug 09, 2019
  
  f5cdb0c0
01 Aug, 2019 1 commit
- Fixed error related to autoclear buffers on OpenCL · d0d66f30
  peastman authored Aug 01, 2019
  
  d0d66f30
14 Jun, 2019 1 commit
- CustomCVForce applies ForceInfos from inner context to the outer one · ab92c8ed
  Peter Eastman authored Jun 14, 2019
  
  ab92c8ed
11 Jun, 2019 3 commits
- Fixed error on GPUs that don't support 64 bit atomics · de4c9900
  peastman authored Jun 11, 2019
  
  de4c9900
- Fixed race condition · dbbf7c3e
  Peter Eastman authored Jun 11, 2019
  
  dbbf7c3e
- Fixed error with Drude particles · 11dc1eb6
  Peter Eastman authored Jun 11, 2019
  
  11dc1eb6
07 Jun, 2019 1 commit
- Revised how exclusions are computed with PME · da28ce0e
  Peter Eastman authored Jun 07, 2019
  
  da28ce0e
21 Mar, 2019 1 commit
- Support atan2() in custom expressions · 00e2c6a3
  peastman authored Mar 21, 2019
  
  00e2c6a3
11 Feb, 2019 1 commit
- Bug fix · 588e5540
  Peter Eastman authored Feb 11, 2019
  
  588e5540
09 Feb, 2019 1 commit
- Fixed inconsistency in computing Ewald self energy · e9a2857a
  Peter Eastman authored Feb 08, 2019
  
  e9a2857a
23 Jan, 2019 1 commit
- Fixed error using tabulated functions with a CustomGBForce · 596be80f
  Peter Eastman authored Jan 23, 2019
  
  596be80f
08 Jan, 2019 1 commit
- Fixed bug involving nested cross products · c2015d51
  peastman authored Jan 08, 2019
  
  c2015d51
26 Oct, 2018 1 commit
- Possible(?) fix for PME energy error · de4c93f8
  Peter Eastman authored Oct 26, 2018
  
  de4c93f8
10 Oct, 2018 1 commit
- Fixed error in parameter offsets for nonbonded exceptions · d1c6b858
  Peter Eastman authored Oct 10, 2018
  
  d1c6b858
06 Oct, 2018 1 commit
- Fix OpenCL posq setup with zero charges · 63ea7033
  Andy Simmonett authored Oct 06, 2018
  
  63ea7033
28 Sep, 2018 2 commits
- Bug fix · ac236c1b
  peastman authored Sep 28, 2018
  
  ac236c1b
- Improved performance on AMD GPUs · 138ae180
  peastman authored Sep 28, 2018
  
  138ae180
23 Sep, 2018 1 commit
- Fixed bugs in particle parameter offsets · b4c0bf3e
  peastman authored Sep 23, 2018
  
  b4c0bf3e
21 Sep, 2018 1 commit
- Fix OpenCL LJPME energy bug · c1025b3f
  Andy Simmonett authored Sep 21, 2018
  
  c1025b3f
10 Aug, 2018 1 commit
- Avoid unnecessary uploads of global parameters · 595059ce
  Peter Eastman authored Aug 10, 2018
  
  595059ce
23 Jul, 2018 1 commit
- Optimized CustomCVForce.updateParametersInContext() · fc79cc94
  peastman authored Jul 23, 2018
  
  fc79cc94
17 Jul, 2018 1 commit
- Added CustomCVForce.updateParametersInContext() · 9e0f5f3d
  peastman authored Jul 17, 2018
  
  9e0f5f3d
13 Jul, 2018 1 commit
- Optimizations to PME in OpenCL · 73760081
  Peter Eastman authored Jul 13, 2018
  
  73760081
03 Jul, 2018 2 commits
- Code cleanup to CUDA platform · b441c4a7
  Peter Eastman authored Jul 03, 2018
  
  b441c4a7
- Code cleanup to OpenCL platform · ea4873f0
  peastman authored Jul 03, 2018
  
  ea4873f0
28 Jun, 2018 1 commit
- Bug fix · d86dd9d1
  Peter Eastman authored Jun 28, 2018
  
  d86dd9d1