Item | Notes |
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Updates from MolSSI | |
Infrastructure advances | DD – Now have MPI cluster working at full capacity. It took me a while to figure out how to set up jobs well - network file system isn’t very fast and there isn’t a ton of scratch space. So now I copy conda env to local disk, which takes about 15 min but really speeds up execution. I’m also reducing the frequency at which I dispatch these jobs so that we don’t cause trouble in the shared NFS.
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Throughput status | Science support needsNew OpenFF sets from Jessica: OpenFF multiplicity correction optimization set v1.0 - 400 opts, complete. OpenFF multiplicity correction torsion drive data v1.0 - 92/99 TDs done, remaining persistent errors. PB will check with JM about next steps for this dataset.
New OpenFF sets from Chapin: SPICE sets: around 63K 25K calcs last week SPICE PubChem Set 4 Single Points Dataset v1.2: From 34 remaining to 26, most are persistent errors. SPICE PubChem Set 5 Single Points Dataset v1.2: 80892 from 55874, around 42K more remaining.
| User questions/issues |
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Science support needs | PB – Can we use intel MKL? PB – For QC workers? JW – For Bespokefit?
DD – PB, could you ask TG to spin up workers tageting the openff-tscc tag? PB – Yes, I think he’s doing that now. 26 workers with 8 cores and 30GB each. I’m running 20 workers now from my user account. DD – Thanks for the update. Could I ask you to update the currently running info in qcfractal-compute?
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