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As a computational group, we use a variety of different hardware types for different simulations and analysis.

DeAC cluster

The DEAC cluster is a heterogenous CPU-based Blade-based Linux cluster with ~2800 cores and ~60TB of storage with a mixture of fast ethernet and infiniband connectivity. The cluster is generously maintained by WFU IS with basic funding support from the Provost's office, and is updated regularly. We have ~17% fairshare and use the cluster for small molecule docking, protein-protein docking and occasional electronic structure calculations.

MEtrocubo GPU-workstations

Most of our computing capability is in six Metrocubo 4-GPU workstations. These enable microsecond-scale molecular dynamics simulations when used with ACEMD. Although they are only six workstations, they have have ~85 TeraFLOPS of performance, several times that of the DEAC CPU-based cluster, and enable simulations on completely different timescales.

Large scale data storage

Simulations generate a great deal of data; to store this data we use ~30TB of gpfs-based storage on the deac cluster, and we have ~140TB of local Drobo/RAID storage.

Computers for analysis and graphics

For visualization and quantitative analysis, we use Macs almost exclusive. At present, we have six iMacs and two Mac Pros; one of which has a 4K monitor and 64GB of RAM.

Collaborative Resources

We use several different cloud-based packages for collaboration and communication.