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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 needsrequired.

Server Requirements

A recommendation for server specifications for an OpenFF QCFractal Server is as follows:

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• motherboard : PowerEdge R7525 Motherboard, with 2 x 1Gb Onboard LOM,MLK V2 (or HPE equivalent)

• cpu : 2 x AMD 7543 2.8GHz,32C16C/64T32,256M,225W,3200 (or equivalent)

  cut in half to 2 x 16 cores == 32 cores

• memory : 16 x 32GB RDIMM, 3200MT/s, Dual Rank 16Gb BASE x8 (or equivalent)

  • total memory: 512GB

• storage : 24 12 x 73.68TB 84TB SSD SAS ISE Read Intensive 12Gbps 512e 2.5in Hot-Plug, AG Drive (or equivalent)

  • 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 this46TB raw total, or 23TB of usable RAID10 storage

  • we would target 50% utilization of storage at all times, setting dataset lifecycle / retention policy accordingly

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A host with the minimum specs noted above (see sub-bullet points) is expected to cost $25k - $40k through an institutional VAR.

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Maximum backup storage allocation should at least equal the working space of the production host. If the production host has 23TB of working storage space, then the backup solution should have ~24TB of space. This will allow for some accumulation of incremental backups over time as storage utilization rises.

Dell quote

Here’s a Dell quote for a first pass version of this (perhaps overkill, configured very quickly) which could be used for proposals. (Perhaps remove first several pages which have format problems).