Q-Chem on Mac/M2 processors

Questions
#1

Colleagues,
I am shopping for a new mac laptop and have the following questions:

  1. Does Q-Chem run on M2 processors? Does it compile?
  2. Do we have timing benchmarks and comparisons of the performance?
  3. There are two choices: M2Pro and M2Max. Both are 12-core CPU with 8 performance cores and 4 efficiency cores. Any idea whether M2Max is better that M2Pro?

Any advice will be greatly appreciated.
Anna

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#2

Hi Anna,

I got Q-Chem compiled on an Apple M1 (with some useful information from Andrew: https://jubilee.q-chem.com/trac/discussion/topic/105). I currently have no experience with M2 though.

The performance on M1 looks quite promising: for a pyridine wB97M-V/def2-TZVP calculation with 8 threads, the wall time on Apple M1 is 18.91s, and with my group’s quite new linux server (AMD EPYC 7763 64-Core Processor 2.45 GHz) it took 27.89s. The only thing I noticed that is a bit strange is that on M1 the qcprog executable always need to take a few seconds to react when you type “qchem [input] [output]” and hit Enter.

Best,
Yuezhi

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#3

Hi! Are there more updates on the Apple silicon? Does it compiles easily for other users? I have just switched to M3 and am very hopeful.

Thank you,
Dmitry

#4

I recently compiled on an M3 laptop and it worked out smoothly. Just need to add “–shared” when running the configure script.

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#5

Hi Yuezhi. Could you please provide a step-by-step explanation of the installation process for M3?

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#6

@farshadshiri, thank you for the comment! @Yuezhi, it indeed would be amazingly helpful! Thank you in advance!

#7

Thanks for bringing this up. I was wondering if you and @farshadshiri were requesting a step-by-step instruction for the compilation of the source code or for the installation of the released binary. If it is for the former, I think I can post something on the Q-Chem developer site instead; if for the latter, I have to double-check with the Q-Chem office.

#8

Hi Yuezhi, Thanks for getting back to us.
I am not a developer. I am looking to set up Q-Chem on my MacBook for my research.
Sounds like installing the pre-built version would be the best option for folks like me who need it for research.
Thank you

#9

Hi, Q-Chem’s offline installer should work fine with the new Apple chips. Please contact support@q-chem.com if you encounter any problems. Thank you.