In this article, we describe the Desmos supercomputer that consists of 32 hybrid nodes connected by a low-latency high-bandwidth Angara interconnect with torus topology. This supercomputer is aimed at cost-effective classical molecular dynamics calculations. Desmos serves as a test bed for the Angara interconnect that supports 3-D and 4-D torus network topologies and verifies its ability to unite massively parallel programming systems speeding-up effectively message-passing interface (MPI)-based applications. We describe the Angara interconnect presenting typical MPI benchmarks. Desmos benchmarks results for GROMACS, LAMMPS, VASP and CP2K are compared with the data for other high-performance computing (HPC) systems. Also, we consider the job scheduling statistics for several months of Desmos deployment.

The article presents the energy consumption and efficiency analysis based on the data from three small-size supercomputers installed in JIHT RAS. One system is the air-cooled hybrid supercomputer Desmos with AMD FirePro GPUs and two others are the air-cooled and liquid-cooled segments of the supercomputer Fisher based on AMD Epyc Naples CPUs. To collect data, we implement the same real-time analytics infrastructure on all three supercomputers. We consider classical molecular-dynamics problem as a benchmarking tool. Our results quantify the energy savings that are provided by the GPU-based calculations in comparison with CPU-only calculations and by liquid cooling in comparison with air-cooling. During strong scaling benchmarks, we detect an interesting minimum of energy consumption in the CPU-only case.

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