Software
GRACE 2.0.6 is now (October 2012) available for sale under an annual 256 core license. With the license we provide help with the initial software installation and extensive user training on-site and via web conferencing. Knowledge transfer is a major part of our business. Already GRACE 1.0 was currently the only software that is up to the challenge of crystal structure prediction, as demonstrated by the 4th blind test of crystal structure prediction.
GRACE 2.0 includes:
- A scriptable command line interface
- A dispersion-corrected driver for the DFT code VASP
- A highly efficient lattice energy minimizer
- A robust method for the parameterization of tailor-made force fields
- A novel structure generation that handles more than one flexible molecule per asymmetric unit in all 230 space groups.
- An effective procedure for the re-ranking of the most stable predicted crystal structures using dispersion- corrected DFT
- A tutorial
- Extensive documentation
GRACE 2.0 requires:
- A 128-256 core LINUX cluster
- A 64 bit operating system
- The DFT code VASP version 4.6 from the University of Vienna
- The Sun Grid Engine (SGE)
- The Intel Math Kernel Library (MKL) version 10.0.0 or higher
For best performance, we recommend to use GRACE 2.0 on our dedicated hardware. If you prefer to use GRACE 2.0 on existing hardware, you need to provide us with a master node and two compute nodes that replicate your own installation for the generation of executables and performance optimization.
Next page: Method development