Posts by Aurum

41) Message boards : News : Molecules are coming! (Message 549) Posted 12 Feb 2020 by Aurum Post: I caught some Longs last night but they're all single thread. I thought they were going to use 32+ threads. Maybe that's for o.19.
42) Message boards : Cafe : QChem@home (Message 542) Posted 11 Feb 2020 by Aurum Post: I see 91 NWChem Longs running but I didn't catch any. Hopefully soon. I see you haven't earned your beta badge yet either. Running the Longs should do the trick.
43) Message boards : Number crunching : Application 0.15 (t1) (beta test) Result Not Completing Successfully (Message 528) Posted 8 Feb 2020 by Aurum Post: 0.15 and 0.16 are bogus on Linux Windows and Mac depends of official vbox_wrapper, so they could idle instead of computing... Then a Linux host should not even be sent a windoze WU. Right?
44) Message boards : Number crunching : Application 0.15 (t1) (beta test) Result Not Completing Successfully (Message 520) Posted 7 Feb 2020 by Aurum Post: They're really piling up. Time for a server-side abort signal.
45) Message boards : Number crunching : Application 0.15 (t1) (beta test) Result Not Completing Successfully (Message 518) Posted 7 Feb 2020 by Aurum Post: Are 0.16s and 0.17s behaving like 0.15s and stalling at the last moment???
46) Message boards : News : Molecules are coming! (Message 516) Posted 7 Feb 2020 by Aurum Post: a new beta application (NWChem long) that will be used for the bigger calculations we talked about. I'm eager to try these Longs. Let'er rip.
47) Message boards : Number crunching : Application 0.15 (t1) (beta test) Result Not Completing Successfully (Message 507) Posted 6 Feb 2020 by Aurum Post: I'm seeing a lot of 0.15s that just sit there near completion but little to no CPU usage. Do they need to meditate before ascending???
48) Message boards : Number crunching : Pending Validation (Message 503) Posted 6 Feb 2020 by Aurum Post: I know with proteins that there can be many amino acid substitutions that can made with minimal change in the energy of the combination, e.g. a cell receptor docking with a signalling molecule. I don't have a conception of what you're doing as a long list of possibilities for these databases was listed in the abstract. I would think that a cohort of candidates would be found requiring close human inspection.
49) Message boards : Number crunching : Pending Validation (Message 501) Posted 5 Feb 2020 by Aurum Post: ...the validation problem raises interesting scientific questions. Do tell.
50) Message boards : Number crunching : Running High Priority (Message 494) Posted 4 Feb 2020 by Aurum Post: No, it has nothing to do with how many are in my queue or I wouldn't have asked. I suspect it has to do with the estimate BOINC Manager makes for Estimated Remaining. It's not a problem, they run fine, just curious.
51) Message boards : News : Updates and poll (Message 460) Posted 18 Jan 2020 by Aurum Post: These rylenes are beautiful molecules with very interesting properties. Some even have a bandgap!!! I switch to Option 2. I'm ready to start crunching these now. https://pubs.rsc.org/en/content/articlelanding/2014/tc/c3tc32315c#!divAbstract I believe folks like LHC have had much better luck using docker to run these windows aps. Boinc will not be able to display the real level of progress and will think that the calculation starts again from the beginning. There have been other BOINC projects that behaved this way and it never bothered me. One can look at their Linux System Monitor and see each CPU's performance and how much memory is being used if they need reassurance.
52) Message boards : News : Updates and poll (Message 439) Posted 14 Jan 2020 by Aurum Post: marsinph is nothing if not consistent. He seems obsessed with the Formula-BOINC.org contest. I believe he's on the BOINC.BE Team. There are two dozen projects and QCP is in the Top Five of most scientifically significant. In alphabetical order: GPUGrid QuChem Rosetta@home TN-Grid World Community Grid Pay him no mind, just adieu or saluu.
53) Message boards : News : Updates and poll (Message 431) Posted 14 Jan 2020 by Aurum Post: I'm fine with either option and you can count on me either way to continue to support this project.
54) Message boards : Number crunching : Wish List: Benchmark Option (Message 418) Posted 12 Jan 2020 by Aurum Post: I think it would be nice if there was a WU of each kind available so we can run tests at home. The WU would be available as a Preference option in "Run only the selected applications" or maybe in a distinct category. So if I want to compare using a different number of CPUs per WU I would only check that box and download multiple copies of the same WU. The results of this test would not be uploaded to the server.
55) Message boards : Number crunching : How to use all resources? (Message 417) Posted 12 Jan 2020 by Aurum Post: I recommend setting Max # CPUs = 1.
56) Message boards : Number crunching : Running High Priority (Message 416) Posted 12 Jan 2020 by Aurum Post: Why do so many (or any) QCP WUs run at high priority with 2 weeks to go before their deadline???
57) Message boards : Number crunching : How to use all resources? (Message 410) Posted 9 Jan 2020 by Aurum Post: Yes, QCP added these to your Preferences. We had been talking about how to do it using app_config files and the next day it was there in Prefs. I still have no idea how to unambiguously test for how many CPUs is best so I just use Max # CPUs = 1.
58) Message boards : Number crunching : Very little CPU usage (Message 409) Posted 9 Jan 2020 by Aurum Post: ...the next batches...target runtime should be around 12h-24h with huge variability due to large molecular systems. If you increase the run time without implementing checkpointing you will become a BOINC pariah. From reading all these problems with windows and the Virtual CatBox it's obvious that you're understaffed. Please do not try to be all things to all people. Why not focus on the Linux app that works great and focus all of your attention on the science??? Can you actually handle 500,000 WUs a day??? Do you have the storage??? It really sounds like you're hellbent to spread yourself too thin.
59) Message boards : Number crunching : How to use all resources? (Message 405) Posted 8 Jan 2020 by Aurum Post: Now that they added the Max # jobs & Max # CPUs options we need to know what you selected. Before this, or I believe if you select Max # CPUs = No Limit the WUs will select some number of CPUs. You may have a situation where QCP adds up to 24 cores, i.e. 4 CPUs per WU. I prefer to set it to one.
60) Message boards : Science : What are you calculating? Some explanation (Message 378) Posted 26 Dec 2019 by Aurum Post: And I presume you'd get another set if you changed the solvent polarity. I really like hearing about the science of your project. The more you tell us about what's going on the more crunchers that will follow you. I would especially enjoy hearing about future applications that you dream may come of this work, e.g. catalysts, drugs...

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