Feature #2887
Feature #2816: Device-side update&constraits, buffer ops and multi-gpu comms
CUDA version of Leap Frog algorithm
Description
The initial implementation works independently from other parts of the code, which require a temporary infrastructure to hide CUDA-specific types from CPU compiler, manage coordinates, velocities and forces, handle periodic boundary conditions. It is enabled by setting environmental variable "GMX_INTEGRATE_GPU".
TODO:
Initial implementation as a stand-alone class.- Make sure that all not supported cases exit with error.
- Temperature control.
- Pressure control.
Tests against the exact solution of constant force case.- Unify tests with the CPU version.
Current version: https://gerrit.gromacs.org/#/c/9272/
Related issues
History
#1 Updated by Artem Zhmurov about 2 months ago
- Related to Feature #2885: CUDA version of LINCS added
#2 Updated by Artem Zhmurov about 1 month ago
- Related to Feature #2886: CUDA version of SETTLE added
#3 Updated by Artem Zhmurov about 1 month ago
- Description updated (diff)
#4 Updated by Artem Zhmurov about 1 month ago
- Related to Feature #2888: CUDA Update and Constraints module added
#5 Updated by Artem Zhmurov about 1 month ago
- Description updated (diff)