CCL: QM codes NOT written in Fortran

[Phil Hasnip <phil.hasnip(!)york.ac.uk>]

Dear Joe,

The GNU toolchain works fine (at least gfortran 11) on Mac M1, and we've certainly used it to compile and run CASTEP successfully (www.castep.org). Obviously you need to make sure you also have the correct libraries, e.g. OpenBLAS, FFTW, but MacPorts should take care of that.

We generally find gfortran performance to be very competitive, and of course it's value for money is excellent! Having said that, the NAG compiler is fantastic for developing software, but not for performance (that's not a criticism, that's a deliberate design decision by NAG).

All the best,

Phil

------------------------------------------------------------------------------------
Dr Phil Hasnip                  Email: phil.hasnip^york.ac.uk
EPSRC RSE Fellow         Web:  www-users.york.ac.uk/~pjh503
Dept of Physics
University of York             Tel:     +44 (0)1904 322225
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On Thu, 10 Jun 2021 at 05:10, Joe Leonard jleonard42{}gmail.com <owner-chemistry^ccl.net> wrote:

On Jun 9, 2021, at 10:07 PM, Phil Hasnip phil.hasnip[-]york.ac.uk <owner-chemistry__ccl.net> wrote:

I'm confused about your Mac M1 chipset reference; how does this relate to your Fortran question? There are good ARM Fortran compilers, if that's what you're worried about. 

Phil, what compilers are up and working on the MacOS/M1 combination?  I am aware of the NAG compiler, which has issues for commercial development (licensing) so I have been told.  Also, given the staggeringly greater interest in C/C++ on all sorts of machines, I would think that portability would suggest alternate languages for new work - Python is a great control-level language, but as you mentioned you need math underneath.

Joe

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