GitLab

* Update IntegrationUtilities.cpp

* Use pinned buffer and for context download
* use template to reduce duplicate code

* Remove template and only add PinnedBuffer for minor performance improvement

* Use pinned buffer for minor performance improvement

Co-authored-by: xxx <yyy>

* nbthole

* Update charmmpsffile.py

* Update charmmpsffile.py

* Update charmmparameterset.py

fix multiple dihedral with the same periodicity and add a warning reminder for improper dihedral

* add test example for NBTHole

add system files of CYT-GUA-CYT DNA segment for testing NBThole

* Update TestCharmmFiles.py

* Changes name of NVRTC program

* Adds launch bounds for findInteractingBlocks

* Replaces launch bound parameter with named constant
Co-authored-by: David Clark <daclark@nvidia.com>

* Adds cuFFT error checking for execution

* Removes tabs
Co-authored-by: David Clark <daclark@nvidia.com>

* Start branch

* Update installation instructions for conda-forge

* Update instructions for openmm-setup and openmmforcefields

4*(1<<30) evaluates to 0 so the check returns true on 2GB cards. Test runs fine on 2GB cards but requires over 4GB of system memory.

* Added HMR to make ApoA1 benchmark more stable

* Removed debugging code

* Fix errors on Python 3.9

* Revert changes to travis builds

* Improved documentation for LangevinMiddleIntegrator

* Fixed a unicode character that caused problems on Windows

* CCMA with a small number of constraints uses a single kernel

* Fixed compilation errors in kernel

* Fixed compilation errors in kernel

* Further optimizations to CCMA with few constraints

* Fixed range overflow with very large numbers of atoms

* More fixes to overflow with large numbers of atoms

* Fix test failures

* Updated to latest values for physical constants

* Updated documentation on physical constants

* Updated Python unit definitions

* Fixed constants in test case

* Added a comment

* Attempt at fixing Azure builds

* Fixed an incorrect path

Fixed typo in forcefield.py: 2DFunction -> 3DFunction

States can save integrator parameters

Add arguments needed by the new CUDA agents