I vote option 2.

Updated:
Choice 1: 0
Choice 2: 9
It's the same: 2
Both (with two apps): 4

P.S.
Despite i prefer the "two app solution (big wus/small wus)", i voted for the choice 2 (only big simulation), because i think that admins (they are only 2, with a lot of other work commitements) cannot manage a too complex situation, with different apps, with different bugs, etc.

Despite I prefer the "two app solution (big wus/small wus)", i voted for the choice 2 (only big simulation), because i think that admins (they are only 2, with a lot of other work commitments) cannot manage a too complex situation, with different apps, with different bugs, etc.

I agree completely

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I would also vote for both with two apps, BUT... you really DO need to get your act together on how BOINC works. There is no reason for the "will think it restarts" thing, any more than there is any excuse for the current WUs 'hanging' and having to be aborted. Both are bugs in your code. I realize that the bugs only exist because of VirtualBox, but you chose to use it. Sorry if that sounds harsh, but MANY other projects have dealt with these VB issues, they are well known, they are hard to solve, and even once solved may reoccur with a new version. My normal stance is to refuse to run any VB-based project - but your goals seemed to be worth the "pain" so I joined.

I second this. Many tasks run for days now and eventually I manually abort them as they just sit there taking up slots. It is a waste of time and much more importantly very expensive electricity. Please stop using VirtualBox it frequently says hypervisor has entered an unmanageable state and will restart later. Rubbish it never fixes itself.

If you increase the task length how will we know for sure if its just another long running molecule that needs aborting or it really is a long task that will complete and score cobblestones?

Option #2 also. I am running only Linux systems on this project, then no issue WU are long to complete, but I hope things like "progress" bugs will be gone quickly, those sound as something that do not exist anywhere and should not exist.

Whatever you do will be fine for me.
Nonetheless eliminating known bugs should take priority before implementing too much new stuff.

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Greetings, Jens

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.

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If you increase the task length how will we know for sure if its just another long running molecule that needs aborting or it really is a long task that will complete and score cobblestones?

A new science carries risks.

Updated:
Choice 1: 0
Choice 2: 12
It's the same: 1
Both (with two apps): 4

Thanks to all your support !

We have faced several technical issues this week.
1. Checkpointing will not work since the stop signal is not received by nwchem. Right now te being stops but the calculation will still run :(
That is why the longer calculations are not in the scheluder
2. Vm is disappointing. However some of you spent a lot of time to make it work ! We clearly recommend a Linux or a Vm of a Linux for a Windows.
3. Our infrastructure was optimized for storage and not a huge load. At the moment we were not able to parsed the recent results when boinc was running and writing on the drives. We hope to get a new grant for September. Until now, we will try to make the best of our situation.
4. We have repeated our small molecules generation for diversity [current batch] and found a possible flaw. This week we will compare the results and maybe relaunch new calculations before the big ones.

I will give you some news soon.
We have launched this boinc project because we believe in community work and data sharing and open science. Thanks to your support, this adventure is already a huge success. For machine learning in chemistry and much more since with a small programming and administration workforce we could produce a very large collaborative, open and curated molecular database :)

Kindly,
Thomas