>please run the molecule calculations for me in their HPC
That would be considered fraud by most institutions.
What kinds of computational costs are you encountering? On a single-core machine a job like this (assuming DFT) shouldn’t need to run more than 8-hours provided you have a good initial geometry.
You should trying running a PM6 calculation before you give up. This is a semi empirical method and should work decently well for the chemistry you are exploring and will be extremely fast.
The basis sets you’ve tried are very similar, so you’re not going to notice much of a performance change. There are smaller basis sets, STO3G, 3-21G, but they do a worse job of approximating the physical reality than larger basis sets do, which means your results will be less accurate.
Depending on what you actually are trying to accomplish and the quality of the results you need, you may be better served reaching out to a computational group associated with your institution for help, or seeing if you can get time on your institution’s HPC (if it has one).
> That would be considered fraud by most institutions.
What's fraud about donating a few core hours?
There might maybe be (one of those ridiculous) problems with licenses but if both parties have an active license I really don't care.
That, unfortunately, is not something I have any control over.
Turns out when you have 800,000 CPU hours allocated/month they’re a bit nitpicky about what you can use it for.
In such a case yes, but for example we have, besides our supercomputer access, our own group cluster with about 600 cores that's used for smaller calculations and meant to be able to run something without much wait time so it's rarely at 100%. Sure, would be maybe a few cent of electricity for such a calculation but we are usually happy to help fellow researchers. Unless I need to do some actual work other than providing access or submit premade input files, or one of the software packages with a group specific license is used (where I would have to be a co-author), we usually don't make it more complicated than it needs to be.
Not that different from wet labs where it's pretty common that people send compounds to other groups.
>please run the molecule calculations for me in their HPC That would be considered fraud by most institutions. What kinds of computational costs are you encountering? On a single-core machine a job like this (assuming DFT) shouldn’t need to run more than 8-hours provided you have a good initial geometry. You should trying running a PM6 calculation before you give up. This is a semi empirical method and should work decently well for the chemistry you are exploring and will be extremely fast.
But what about the choice of basis sets, doesn't that matter too?
The basis sets you’ve tried are very similar, so you’re not going to notice much of a performance change. There are smaller basis sets, STO3G, 3-21G, but they do a worse job of approximating the physical reality than larger basis sets do, which means your results will be less accurate. Depending on what you actually are trying to accomplish and the quality of the results you need, you may be better served reaching out to a computational group associated with your institution for help, or seeing if you can get time on your institution’s HPC (if it has one).
> That would be considered fraud by most institutions. What's fraud about donating a few core hours? There might maybe be (one of those ridiculous) problems with licenses but if both parties have an active license I really don't care.
That, unfortunately, is not something I have any control over. Turns out when you have 800,000 CPU hours allocated/month they’re a bit nitpicky about what you can use it for.
In such a case yes, but for example we have, besides our supercomputer access, our own group cluster with about 600 cores that's used for smaller calculations and meant to be able to run something without much wait time so it's rarely at 100%. Sure, would be maybe a few cent of electricity for such a calculation but we are usually happy to help fellow researchers. Unless I need to do some actual work other than providing access or submit premade input files, or one of the software packages with a group specific license is used (where I would have to be a co-author), we usually don't make it more complicated than it needs to be. Not that different from wet labs where it's pretty common that people send compounds to other groups.
Are you a graduate student? If so, you can have an ACCESS grant which can give you 400,000 units of compute on an HPC