Hybrid SCF-MD simulation tool. Package under development.
Developers:
F.A.M.Leermakers - Self-consistent field caculation modules.
R.Varadharajan - teng.cpp
Daniel Emmery - mesodyn.cpp
Alexander Kazakov - cleng.cpp
GPU Accelleration:
-
SCF tested to work on:
- CUDA 9.0 & g++5
- CUDA 9.1 & g++5
- CUDA 9.2 & g++7
- CUDA 10.0 & g++7
-
NOT working:
- CUDA 10.1 & g++8
- CUDA 9.0 & g++ 6
- CUDA 9.2 & g++ 5
Set the ccbin value in the NVCC flags in the makefile to the correct g++ version and replace the CUDA paths if needed. Also set the nvcc arch flag to the correct compute capability (list can be found here)
- Fix cuda for 3d : likely problem is with generating arrays in branched propagator
- In solve_scf: target function
- g(i) = phit-1/phit
- and give \alpha weighting with \phi, may give better performance...
- Mesodyn is worked on by Daniel
- Grand canonical simulations (renormalise densities periodically)
- Multiple states
- Layer analysis (first moments, second moment) (available in sfbox)
- SOT evaluation Gibbs plane etcetera (partial available in sfbox)
- Dendrimers (symmetric) (available in sfbox)
- Dendrimers (asymmetric) (partially available insfbox)
- Comb (available in sfbox)
- Rings (with tether) (partial available in sfbox)
- Semi-flexibility (partially available in sfbox)
- Force ensemble (partially available in sfbox)
- Grid refinement in 2D and 3D
- LBFGS implementation in newton (available in sfbox)
- MGRES implementation in newton
- Trunctated newton (available in sfbox)
- Fix Picard method
- BD-SCF hybrid
- Fixed mobility
- Quasi-Newton mobility
- Cleng (with MC) is underway by Sacha
- Dynamics
- Teng (with MC) is underway by Ram
- Dynamics
- Steady states