The LAMMPS Instrument for Materials Science

CreativeC LLC is a small New Mexico business, based in Albuquerque. The company’s mission is to “facilitate science and engineering by computing faster”; its vision is to spearhead the “democratization of High Performance Computing (HPC)” by adapting cutting-edge disruptive computing technologies to office, workgroup, and laboratory environments via the creation of specialized (fit-to-purpose) turnkey “Instruments. CreativeC Instruments are office-scale (single-box) compute cluster systems. The hardware is selected using CreativeC’s patented software-to-accelerator co- design process. The systems utilize the very latest advanced computing technologies: server-class mainboards and memory, multiple Intel or AMD many-core processors, multiple Nvidia GPUs and Intel MIC accelerators, modern HPC-class interconnect network hardware and software (Infiniband and follow- ons), and built-in high-performance storage based on “SSHD” (hybrid disk+flash) and SSD (flash) RAID systems, along with all the associated heterogeneous/parallel processing and cut-through performance software stacks and file systems – “MPI+X”, NVMe, ZFS/Lustre, BTRFS, etc. An Instrument class customized combination of these elements is integrated into a specially designed case that is only modestly larger than a typical high-end workstation, utilizes ordinary (single-phase, 115V) office power and cools the system (up to 1600 watts at full load) quietly and efficiently. To date, the majority of these Instrument systems have been selling primarily to customers who appreciate the value-add at what CreativeC refers to as “layers 1 and 2”, which are the (1) custom-packaged hardware and (2) systems software layers. These customers specify one or more “layer 3” (application software) packages to be installed by CreativeC prior to shipping, or they install the desired software themselves after the purchase. CreativeC has determined to produce their first “layer-3 Instrument”, the LAMMPS Instrument for Material Science. The idea has been to fully apply the co-design process to the open-source LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) molecular dynamics software package, developed at Sandia National Laboratory to produce a fully optimized, accelerator-based hardware configuration, and then to perform a thorough multi-component software integration at level 3; specifically, the integration of LAMMPS itself and two supporting packages: open source model-building and visualization tools. The complete integration and documentation of these three packages on top of the optimized accelerated hardware platform will enable materials scientists to utilize LAMMPS effectively in an personal, office-scale high-performance environment. CreativeC is seeking Phase I funding to move forward with commercializing what is presently a “beta stage” platform that is already generating sales. It is expected that the process will be relatively straightforward, with few significant risks.