The complexity of the work units (harder jobs) is given to us from the researchers. These are the target/ligand pairs or jobs in a given work unit. They need to identify which combinations they would like to expand upon. Currently to get things flowing and to make sure the work being done is validated on their servers in the end, getting a baseline for these is best. I do not know what a really difficult combination is yet and I imagine it may cause problems to my work unit generator. Tweaks will probably be needed on that end. Just adding more jobs into a work unit does not solve post processing for example. We still need to validate each job within a work unit and then they perform more analysis on each pair.

Thanks,
-Uplinger

I need to go into the validator logs to dig these out. Give me a few minutes to check...

Edit: As for server aborts, it's because they got to 5 total results sent out. This causes the work unit to be marked as error. I should probably increase that to 7 that we've done in the past for other projects. I'll review that value tomorrow.

Thanks,
-Uplinger

2021-04-14 00:14:04.1624 [WU#618613464 OPNG_0002322_00114] handle_wu(): No canonical result yet
2021-04-14 00:14:04.2062 [CRITICAL] [RESULT#.....] Runs Invalid: All energy valuations were positive.
2021-04-14 00:14:04.2065 [CRITICAL] [RESULT#1627981583 OPNG_0002322_00114_2] checkGPUXml returned false which means it failed.

This indicates that the answers became unsuitable and invalid from a science perspective. This is actually a really good question/problem...this is a case we did not encounter during beta testing that will probably cause a change in the validation and how things are handled.

I have the result files saved from the 3 that were returned and will examine them in greater detail tomorrow (first task to do of the day).

Thank you for bringing this to my attention!
-Uplinger

It appears that there could have been a grouping of target/ligands (jobs) that were not viable and thus not good drug candidates. This failed validation, but could still be a valid scientific result. I say this seems like a grouping, because I can see them in the database...previously it was 1 in a batch randomly, which could statistically be unlucky. But, this seems like a different problem and will require more review. You can see the groupings by batch, E and R are basically the same, R stands for rerun, but that means it was marked as error atleast one attempt by a group of members.

cnt batch status
1 OPNG_0000007 E
1 OPNG_0000021 E
1 OPNG_0000028 E
1 OPNG_0000097 E
1 OPNG_0000129 E
1 OPNG_0000222 E
1 OPNG_0000279 R
1 OPNG_0000412 R
1 OPNG_0000538 R
1 OPNG_0000556 R
1 OPNG_0000610 E
1 OPNG_0000610 R
1 OPNG_0000643 R
2 OPNG_0000740 R
1 OPNG_0000747 R
1 OPNG_0000765 R
1 OPNG_0000973 R
4 OPNG_0001054 R
2 OPNG_0001069 R
1 OPNG_0001074 R
1 OPNG_0001252 E
1 OPNG_0001299 R
1 OPNG_0001347 E
1 OPNG_0001350 R
1 OPNG_0001416 R
1 OPNG_0001458 R
1 OPNG_0001459 E
1 OPNG_0001459 R
1 OPNG_0001468 R
1 OPNG_0001487 E
1 OPNG_0001493 R
1 OPNG_0001706 E
2 OPNG_0001836 E
1 OPNG_0002064 E
4 OPNG_0002227 E
5 OPNG_0002248 E
9 OPNG_0002264 E
1 OPNG_0002279 E
1 OPNG_0002302 E
138 OPNG_0002322 E
8 OPNG_0002326 E
119 OPNG_0002331 E
22 OPNG_0002341 E
26 OPNG_0002347 E
44 OPNG_0002348 E
1 OPNG_0002349 E
43 OPNG_0002370 E
19 OPNG_0002374 E
50 OPNG_0002388 E
88 OPNG_0002410 E
6 OPNG_0002414 E
55 OPNG_0002424 E
6 OPNG_0002430 E
10 OPNG_0002437 E
10 OPNG_0002445 E
8 OPNG_0002449 E
9 OPNG_0002461 E
14 OPNG_0002468 E
2 OPNG_0002473 E
12 OPNG_0002477 E
8 OPNG_0002481 E
5 OPNG_0002506 E
5 OPNG_0002507 E
2 OPNG_0002533 E

Thanks,
-Uplinger

This Task https://www.worldcommunitygrid.org/ms/device/...s.do?workunitId=619146340
was finished without a wingman.