Triflic Acid - 21-12-2022 at 18:31
Hello again,
It's been a while since my last post, still alive; just busy. I now work in a university synthesis lab and have been doing some computational work
recently to model some compounds I synthesized. I was thinking about the scope of computational work these days, and how nearly every chemist
regardless of specialty will eventually have to run a DFT/geometry optimization, etc. At our uni, we have access to a node-based supercomputer to run
computations, but many smaller universities/people like us doing stuff from home can't access these resources.
I've personally run orca computations on my laptop, which ended with it overheating and crashing when I tried to DFT an 8-unit polymer for work since
the VPN to connect to the supercomputer was down. Running it on the supercomputer took a few minutes, so that ended my at-home computational
chemistry. But I was wondering if this sort of idea would be possible:
People online can sign up to join the computing service, getting paid $1-$2 per hour of CPU usage.
Users online can buy hours/part thereof of computational time, pricing enough to break even based on what the computation cost.
A central computing node takes the computation from the users, breaks it down, and distributes it evenly in packets to all of the active computers.
The center hub then stores the results, receives cash from the customer, then distributes the cash to the computers at the usage rate.
So, horrible idea or genius? I know that systems like AWS exist, but they are prohibitively expensive for someone entering if you want to run actual
computations. Stuff like DFTs will cost you a $2500 monthly subscription from what I read. If this really turns out to be something the community is
interested in, I'll write some code and try to get it to work.
Thoughts the suggestions appreciated
-Triflic
Sulaiman - 21-12-2022 at 21:22
Try a better laptop OR don't overclock yours.
No matter how computationally intensive an application is,
your laptop should not overheat and/or lock up.
If it takes a couple of days to complete it's task - plan ahead.
Triflic Acid - 21-12-2022 at 23:06
I managed to get mine to work after that, but it was still pretty long calculation. I'll pretty much never use this again, but also there is a upper
limit as to what a single PC can do reasonably. I only managed to get the 4 unit to converge, and after 72h the 8 unit hadn't converged. I can't
afford to not use my laptop(was too laggy to use for the duration of the jobs) for that long, so I gave up and waited for the VPN to be fixed. The
supercomputer did it in 8.56sec