Equipment Catalog

Our computing nodes are part of SDCC’s Institutional Cluster (IC).It has infinitiBand EDR connectivity and GPFS distributed storage, 200TB owned by CFN. Our resource consists of the following:

Hardware

• IC gen2 CPU (35 nodes. Each has 512GB RAM with two 24-core Intel Xeon Gold 6336Y CPUs)
• IC gen2 GPU (8 nodes. The same CPUs plus 1TB RAM with 4 Nvidia A100-80GB GPUs)
• Remix (54 nodes. Each has 256GB RAM with two 18-core Intel Xeon E5-2695 CPUs and two Nvidia P100 GPUs)
• Workstation with specialty software for visualization and simulations
  

We have diverse software tools that include deep learning frameworks, density functional theory packages for solids, surface and quantum chemistry, molecular-dynamics packages, and specialized tools for electronic excitations and optical properties.

Software for exploring properties of nanomaterials

• Deep learning frameworks (Keras, TensorFlow and Pytorch)
• Solid-state techniques based on density functional theory. (VASP, Quantum Espresso, DMol3)
• Excited state techniques based on many-body perturbation theory. (Quantum Espresso, VASP)
• Tools to simulate X-ray core level spectroscopy (Lightshow, FEFF, XSpectra, OCEAN and VASP)
• Quantum chemistry methods (Gaussian 09 and 16, Q-Chem 6.1, DMol3 and ORCA)
• Classical molecular dynamics simulations with empirical potentials. (LAMMPS)
• Data analysis and visualization (Origin, Materials Studio, CrystalMaker)
• Multiphysics (Ansys Lumerical FDTD, COMSOL Multiphysics, Matlab)