I wonder if alanb1951 made a mistake when he posted about OPN1_0073103_00460? I haven't seen any WU from the 73000 batch.

70690

Grumpy Swede et alia

Sorry it's taken a while to reply - I had a lot of data-sifting to do...

No mistake (I used cut-and-paste!!!) - just that I suspect I got a job that wasn't supposed to have escaped yet! I was the _1 task; the _0 was user aborted(!) and _2 validated.

Here's what the WCG results page had to say (though I've cut the Time due and Return time to try to fit it on one line...)

OPN1_0073103_00460_1	Serenity2	Valid	2021-10-07 00:32:50 UTC	1.4 / 1.41	57.9 / 48.6

And here's what my script that watches incoming jobs said about it (I've topped and tailed it...)

2021-10-07 01:34:45 - Task OPN1_0073103_00460 seen:  wcgdpf = 20,  wcgruns = 1000
Grid (.gpf) file notes
parameter_file AD_reactive_v.0.99.dat
npts 60 45 60
spacing 0.375
receptor 7jji_003_mgl_rot-N121--AARG190_inert_rigid.pdbqt
gridcenter 180.000 194.000 193.000
Atom Parameters file opn1.AD_reactive_v.0.99.dat (copy already held)
Information for job OB3ZINC001043975750--7jji_003_mgl_rot-N121--AARG190_inert.dpf
Main (.dpf) file notes
parameter_file AD_reactive_v.0.99.dat
flexres 7jji_003_mgl_rot-N121--AARG190_inert_flex.pdbqt
torsdof 4
ga_num_evals 415873
Item set_psw1 seen
unbound_model bound
ga_run 50
Ligand file successfully scanned.
  Atoms=21, branches=4 (1x1 atom, 1x2 atoms, 1x4 atoms, 1x10 atoms), torsdof=4
...[snip details of 18 other jobs!]...
Information for job OB3ZINC000548163130--7jji_003_mgl_rot-N121--AARG190_inert.dpf
Main (.dpf) file notes
parameter_file AD_reactive_v.0.99.dat
flexres 7jji_003_mgl_rot-N121--AARG190_inert_flex.pdbqt
torsdof 4
ga_num_evals 415873
Item set_psw1 seen
unbound_model bound
ga_run 50
Ligand file successfully scanned.
  Atoms=20, branches=4 (1x1 atom, 1x2 atoms, 1x4 atoms, 1x6 atoms), torsdof=4

Note the receptor name: it's relatively new to OPN1 -- I first saw it in OPN1_0064104_00025_0 which finished running on one of my machines at about mid-day (UTC) on 4th October. The lowest batch number I've seen with this receptor is 0063965 and the highest (ignoring this odd job) is 0070966 (as at the time of writing) so this odd job could just be a misnumbering.

(This receptor also appears to have been the main target for OPNG since 23rd September...)

By the way, the highest batch I saw for the previous receptor for OPN1 was 0063950.

Cheers - Al.

OPN1_0071179_00268
OPN1_0071189_00197

Interesting with the 73000 series WU a couple of days ago, but since it would mess the chart up and we seem to continue on 70000, 71000 etc now again, I will not include that data point now.

However, alanb1951 should still make it to the chart, so once we hit 73000 batches I shall include you there as well :)