OpenFreeEnergy / openfe-benchmarks

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[Kartograf mapper, Lomap scorer, Lomap network] benchmark #14

Open IAlibay opened 1 year ago

IAlibay commented 1 year ago

Benchmarking of Lomap networks using:

hannahbaumann commented 1 year ago

Scoped-keys:

AlchemicalNetwork-2b338bf5b1ac4da8d542c0b81cd0c7a7-openfe-v0_11_0-p38_kartograf_mapper_lomap_network
AlchemicalNetwork-c4cc3696e44c61a3f0562b3543890c32-openfe-v0_11_0-cmet_kartograf_mapper_lomap_network 
AlchemicalNetwork-2fd1e50d600d994a64b8afe2a3f1c633-openfe-v0_11_0-hif2a_kartograf_mapper_lomap_network
AlchemicalNetwork-e40b9351fb835d5b237ef44be31b1b7b-openfe-v0_11_0-mcl1_kartograf_mapper_lomap_network
AlchemicalNetwork-af9d494ea4e58910fa04f50340ee865b-openfe-v0_11_0-pde2_kartograf_mapper_lomap_network
AlchemicalNetwork-9d5d239f5bf18d4c3dcad5fb90c66fd2-openfe-v0_11_0-pfkfb3_kartograf_mapper_lomap_network
AlchemicalNetwork-8a193e2d9c4fb67cc0220890027ad2a4-openfe-v0_11_0-ptp1b_kartograf_mapper_lomap_network
AlchemicalNetwork-cd5fe2510399eaf55ecb658ee75d6aa7-openfe-v0_11_0-tyk2_kartograf_mapper_lomap_network
AlchemicalNetwork-549bf57bec9d0d8c0b50c96070165b55-openfe-v0_11_0-shp2_kartograf_mapper_lomap_network
IAlibay commented 1 year ago

Getting a status code 500: Internal Server Error on the cmet key, not sure if others can reproduce.

hannahbaumann commented 1 year ago

For that one when I check the job status, 42 jobs are finished and 42 waiting, and the ones that are waiting have been in waiting for the last couple of days and no new job has started running. Do you, @dotsdl, see what is going on with that one by any chance? ( AlchemicalNetwork-c4cc3696e44c61a3f0562b3543890c32-openfe-v0_11_0-cmet_kartograf_mapper_lomap_network ). Similarly, the network with scope key "AlchemicalNetwork-96ffe9a0c68ce1b0ad05d197a93543f5-openfe-v0_11_0-cmet_kartograf_mapper_mst_network" has been stuck in waiting for a couple of days.