We have the Shaheen II, a very powerful supercomputer that allows us to conduct
atomistic simulations based on density functional theory (DFT) and molecular dynamics. The technical characteristics of Shaheen II include 6,174 dual sockets compute nodes based on 16 core Intel Haswell processors running at 2.3GHz. Each node has 128GB of DDR4 memory running at 2.3GHz. Overall, the system has a total of 197,568 processor cores and 790TB of aggregate memory. More information can be found by clicking here.
When it was installed, Shaheen II was the 7th most powerful supercomputer in the world according to the TOP500 list of July 2015, and its unique advantage
is that one can get the results of the calculations very fast because the waiting and computation times are very short. In other words, we can do 3 hours of calculations that would take 2 weeks on a European national supercomputer. We are using this
machine to understand the atomic structure of the 2D materials, simulate the local defects that appear when synthesizing them by chemical vapor deposition, and see how their structure changes when an electrical field is applied. Now, KAUST is working
on the installation of Shaheen III, which will further increase our competitive advantage in terms of computational resources.