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\uD83D\uDDD3 Date

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\uD83E\uDD45 Goals

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Item

Notes

Updates from Molssi

Infrastructure needs/advances

Throughput status

  • OpenFF Protein Capped 1-mer Sidechains v1.3 - 43/46 TDs

  • SPICE sets: Around 34.2K jobs last week

    • SPICE PubChem Set 2 Single Points Dataset v1.2:

      • 100 consistent incomplete/stale jobs, not showing any error message

    • SPICE PubChem Set 3 Single Points Dataset v1.2: 121806 from 95725

    • SPICE Pubchem Set 4 Single Points Dataset v1.2: 8162 from 0

  • TG started back QC workers on UCI-hpc3 (25 workers: 8 cores/240 GB), PB is running a few workers as well since friday (10 workers: 40/48 cores/180GB), throughput is around 7K jobs yesterday.

User questions/issues

Science support needs

✅ Action items

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⤴ Decisions

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