Molecular Sciences Software Institute


The Molecular Sciences Software Institute (MolSSI) serves as a nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists – a broad field including of biomolecular simulation, quantum chemistry, and materials science.

The Institute will spur significant advances in software infrastructure, education, standards, and best-practices that are needed to enable the molecular science community to open new windows on the next generation of scientific Grand Challenges, ranging from the simulation of intrinsically disordered proteins associated with a range of diseases to the design of new catalysts vital to the global chemical industry and climate change.

A connection to the high-speed Virginia Tech Research Network was installed during the summer of 2017. A server with 10-Gbps networking capabilities, plus a NWMe solid-state storage device to provide adequate speed disk access for exploring uses of the high-speed network, was ordered. The NVMe drive is capable of sequential read rates of 3.5 GB/s and up to 360,000 IOPS. In practice, measurements with fio indicate sequential read rates of 2.8 GB/s and 4kB random reads at 280,000 IOPS and 1.1 GB/s throughput. The server was delivered July 7th and the network connection was installed and working at full speed as of July 27th. Testing shows the actual transfer rates consistently at 9.3 Gbps.

A prototype version of this project has been created and hosted at MolSSI headquarters utilizing the recently installed 10Gb connection. For this demonstration, 500,000 quantum chemistry computations were queued and computed at five different physical locations across the country. The results were aggregated at this central server, and many community members continuously query the resulting data. We plan to scale the number of users, and total attached compute resources in the coming months.