  This work evaluates the benefits of using a "smart" network interface card
(SmartNIC) as a compute accelerator for the example of the MiniMD molecular
dynamics proxy application. The accelerator is NVIDIA's BlueField-2 card, which
includes an 8-core Arm processor along with a small amount of DRAM and storage.
We test the networking and data movement performance of these cards compared to
a standard Intel server host using microbenchmarks and MiniMD. In MiniMD, we
identify two distinct classes of computation, namely core computation and
maintenance computation, which are executed in sequence. We restructure the
algorithm and code to weaken this dependence and increase task parallelism,
thereby making it possible to increase utilization of the BlueField-2
concurrently with the host. We evaluate our implementation on a cluster
consisting of 16 dual-socket Intel Broadwell host nodes with one BlueField-2
per host-node. Our results show that while the overall compute performance of
BlueField-2 is limited, using them with a modified MiniMD algorithm allows for
up to 20% speedup over the host CPU baseline with no loss in simulation
accuracy.
