Problem Statement
OpenFF is in need of a dedicated host for a QCFractal Server of its own for hosting and orchestrating quantum chemical calculations. The MolSSI QCFractal Server (QCArchive) has served this purpose to date, but this arrangement has placed the burden of OpenFF data hosting on MolSSI, and at times has strained the storage and network capacity of the MolSSI instance.
To alleviate this imbalance, OpenFF will provision its own host and deploy QCFractal Server to it for future calculations. This will also give OpenFF operational independence in dataset lifecycle and management, allowing the organization to adjust its usage patterns as needed to meet its needs.
Server Specifications
A recommendation for server specifications for an OpenFF QCFractal Server is as follows:
chassis : Dell EMC PowerEdge R7525 Rack Server (or HPE equivalent)
motherboard : PowerEdge R7525 Motherboard, with 2 x 1Gb Onboard LOM,MLK V2 (or HPE equivalent)
cpu : 2 x AMD 7543 2.8GHz,32C/64T,256M,225W,3200
this could likely be cut in half to 2 x 16 cores == 32 cores
memory : 16 x 32GB RDIMM, 3200MT/s, Dual Rank 16Gb BASE x8
total memory: 512GB
storage : 24 x 7.68TB SSD SAS ISE Read Intensive 12Gbps 512e 2.5in Hot-Plug, AG Drive
we won’t need this much storage, which comes to 92TB of usable RAID10 storage
we could get away with at minimum 1/4 of this, or 23TB of usable RAID10 storage
This recommendation draws from Ben Pritchard’s experience in managing the MolSSI QCFractal Server for over two years, as well as from his own testing cycles of the upcoming next refactor of QCFractal.