Q-Chem on M1 processors

I do understand that it is very much forth looking question, but I was wondering what is the future of Q-Chem with Apple Silicon on personal computers?

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The answer to this question depends on how many users will be interested in running Q-Chem on such systems. At this point it’s too early to tell in my view.

Thank you!

To early to create a poll, but I’m sure many Mac users will be happy to. At least several people at USC in my opinion. Especially MEM/CPU architecture is very interesting to be compared to what we all are used to.

Have you tried running Q-Chem through Rosetta 2 emulation? It might actually just work out of the box.

To be honest, my doubts about potential loss of Q-Chem prevented me so far from purchasing M1 machine. But Rosetta 2 is a good point and I should find a way to test it as well. Thank you, @epif!

@epif, I got the M1 but started with an easy task of running iQmol. It does not work from the box, any suggestions?

What happens when you try running it?

It starts, tries to load for several minutes and then crashes. The only message says that application has been accidentally terminated and wether I want to send a report to apple. The computer is new and not much software is installed.

Maybe @andrew can look into this? I think this should “just work” with Rosetta.

I don’t have access to an M1, so can’t reproduce your problem. Can you upload the crash report and the IQmol log (~/.iqmol.log)?

I tried to run Q-Chem on my Mac mini at home with M1 chip, and it worked for simple (SCF, etc) calculations. Not possible to try large calculations because the computer is always occupied.

Hi, @Andrew! Sorry for such an inappropriate delay… I have just seen that with the previous crashes there was no IQmol log file created at all. But I started with reinstallation and now got 2.15.3bs version. It works right away! Thank you! The only issues is that when I open the software the visualization of the window is altered. As soon as I try to readjust the window size it is all good. See both screenshots attached. Probably you can look into that when you have M1 chip access as well.Processing: Screen Shot 2021-10-19 at 10.15.38 AM.png…
Processing: Screen Shot 2021-10-19 at 10.15.30 AM.png…

The window arrangement problem arose when I updated the Qt libraries in order to get things working with Big Sur, so I don’t think it is a chip thing. I will take a look.

I see. I haven’t had this issue with Big Sur, probably that is why I though about the chip. Thank you for looking into this.