Commits · b2c35a8b05a522c7716d928e6002861e3f1af0f1 · tsoc / openmm

23 Jun, 2021 1 commit

Switches to using FindCUDAToolkit (#3154) · 71bc7c8c

David Clark authored Jun 23, 2021



* Switches to using FindCUDAToolkit

* Increases minimum CMake version to 3.17 for FindCUDAToolkit
Co-authored-by: David Clark <daclark@nvidia.com>

71bc7c8c

11 Feb, 2021 1 commit
- Use command line compiler if it is explicitly specified (#3018) · 6d4abc54
  Peter Eastman authored Feb 11, 2021
```
* Use command line compiler if it is explicitly specified

* Don't set OPENMM_CUDA_COMPILER on Jenkins
```
  6d4abc54
20 Aug, 2020 1 commit

Fixed range overflow with very large numbers of atoms (#2806) · cdc0789a

peastman authored Aug 20, 2020

* Fixed range overflow with very large numbers of atoms

* More fixes to overflow with large numbers of atoms

* Fix test failures

cdc0789a

04 May, 2020 1 commit

Nosé Hoover Middle scheme (#2600) · 5f374e1d

Andy Simmonett authored May 04, 2020

* Convert Nose-Hoover into LF middle scheme by copying NH kernels

* Rebrand VelocityVerletIntegrator as NoseHooverIntegrator

* Consolidate NH tests

* NoseHooverChainKernel begone

* Make Windows builds happy

* Add missing header for Windows build

* Fix mistake in CommonKernels header

* Add 6th Yoshida-Suzuki and make it the default

5f374e1d

14 Feb, 2020 1 commit
- Renamed BAOABLangevinIntegrator to LangevinMiddleIntegrator · 65ee8fd7
  Peter Eastman authored Feb 14, 2020
  
  65ee8fd7
24 Oct, 2019 4 commits
- Apply changes suggested during review · 80e1b66f
  Andy Simmonett authored Oct 24, 2019
  
  80e1b66f
- Start implementing changes from review - CUDA broken · 50efef13
  Andy Simmonett authored Aug 14, 2019
  
  50efef13
- Nose-Hoover working on CUDA · 6307eb0d
  Andy Simmonett authored May 16, 2019
  
  6307eb0d
- Add Cuda velocity verlet implementation, correct virtual site computation · 6ed75b19
  Andy Simmonett authored May 13, 2019
  
  6ed75b19
08 Oct, 2019 1 commit
- CUDA implementation of BAOABLangevinIntegrator · a4bf00ee
  Peter Eastman authored Oct 08, 2019
  
  a4bf00ee
24 Jan, 2018 1 commit
- CUDA implementation of RMSDForce · f4dc3110
  Peter Eastman authored Jan 24, 2018
  
  f4dc3110
16 Jun, 2017 1 commit
- CUDA implementation of CustomCVForce · f995aceb
  Peter Eastman authored Jun 16, 2017
  
  f995aceb
26 Jan, 2017 1 commit
- Fixes to dispersion PME · c274f08d
  Peter Eastman authored Jan 26, 2017
  
  c274f08d
01 Aug, 2016 1 commit
- Began CUDA version of GayBerneForce · 222b3bb4
  peastman authored Aug 01, 2016
  
  222b3bb4
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
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
15 Jan, 2016 1 commit
- Loading a checkpoint marks that positions have been set · 2f5bb780
  Peter Eastman authored Jan 14, 2016
  
  2f5bb780
04 Nov, 2015 1 commit
- Finished implementing CompoundIntegrator · 5fa6fbc1
  Peter Eastman authored Nov 04, 2015
  
  5fa6fbc1
23 Sep, 2015 3 commits
- Fixed compilation error on Windows · 97f5e611
  Peter Eastman authored Sep 23, 2015
  
  97f5e611
- Finished refactoring test cases · 8b5d3dc0
  Peter Eastman authored Sep 23, 2015
  
  8b5d3dc0
- Continuing to refactor tests · 2f553a66
  Peter Eastman authored Sep 23, 2015
  
  2f553a66
22 Sep, 2015 2 commits
- Continuing to refactor tests · 4ed151e1
  Peter Eastman authored Sep 22, 2015
  
  4ed151e1
- Continuing to refactor tests · ccd811da
  Peter Eastman authored Sep 22, 2015
  
  ccd811da
21 Sep, 2015 1 commit
- Began refactoring of tests to eliminate duplicated code · a5a52dd1
  Peter Eastman authored Sep 21, 2015
  
  a5a52dd1
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
03 Sep, 2015 2 commits
- Fixed compilation error with gcc · 1c3e2d6f
  peastman authored Sep 03, 2015
  
  1c3e2d6f
- Added NonbondedForce::getPMEParametersInContext() · 4c6d48ba
  peastman authored Sep 03, 2015
  
  4c6d48ba
02 Sep, 2015 2 commits
- 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
12 Aug, 2015 1 commit
- Show fewer warnings on Visual Studio · 7509c2bf
  Peter Eastman authored Aug 12, 2015
  
  7509c2bf
30 Jul, 2015 1 commit
- Fix issue with test type casting. · 297da7b2
  John Chodera (MSKCC) authored Jul 29, 2015
  
  297da7b2
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
17 Jul, 2015 1 commit
- OpenCL CustomIntegrator supports if and while blocks · 9ddded35
  peastman authored Jul 17, 2015
  
  9ddded35
16 Jul, 2015 1 commit
- CUDA CustomIntegrator supports if and while blocks · 506908ce
  peastman authored Jul 16, 2015
  
  506908ce
07 Jul, 2015 1 commit
- Created test case for force groups having different cutoffs · ab8d97b3
  Peter Eastman authored Jul 07, 2015
  
  ab8d97b3
02 Jul, 2015 1 commit
- Vec3 macro changes for CUDA · 42c7781a
  Robert McGibbon authored Jul 01, 2015
  
  42c7781a