From owner-chemistry # - at - # ccl.net Fri Jun 11 09:07:01 2021 From: "Joseph Leonard jleonard42||gmail.com" To: CCL Subject: CCL: QM codes NOT written in Fortran Message-Id: <-54392-210610230708-30154-xo11xK75a4TCOTV3/d7q7A(~)server.ccl.net> X-Original-From: Joseph Leonard Content-Type: multipart/alternative; boundary="000000000000327a9305c474cd52" Date: Thu, 10 Jun 2021 23:06:50 -0400 MIME-Version: 1.0 Sent to CCL by: Joseph Leonard [jleonard42^gmail.com] --000000000000327a9305c474cd52 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Phil, glad to hear that you had success with gfortran on that platform. It=E2=80=99s been a long time sopince I worked in fortran and those doing i= t more recently had a very dim view of that suite. I will pass it along. Joe On Thu, Jun 10, 2021 at 10:36 PM Phil Hasnip phil.hasnip]_[york.ac.uk < owner-chemistry^ccl.net> wrote: > 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 > York YO10 5DD > > > > Virus-free. > www.avast.com > > <#m_-4984180958677803491_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> > > 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 t= o >> your Fortran question? There are good ARM Fortran compilers, if that's w= hat >> 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 developmen= t >> (licensing) so I have been told. Also, given the staggeringly greater >> interest in C/C++ on all sorts of machines, I would think that portabili= ty >> would suggest alternate languages for new work - Python is a great >> control-level language, but as you mentioned you need math underneath. >> >> Joe >> =E2=80=94 >> > "Peter Thiel was right, we just can't build cool sh*t anymore. I really >> did want a flying car, and all I have is 140 characters and promises of = AI >> that never come true." >> >> -- -- "Peter Thiel was right, we just can't build cool sh*t anymore. I really did want a flying car, and all I have is 140 characters and promises of AI that never come true." --000000000000327a9305c474cd52 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Phil, glad to hear that you had success with gfortran on = that platform. It=E2=80=99s been a long time sopince I worked in fortran an= d those doing it more recently had a very dim view of that suite.=C2=A0 I w= ill pass it along.=C2=A0

Joe

On Thu, Jun 10, 2021 at 10:36 PM Phil Hasnip phil.hasnip]_[york.ac.uk <owner-chemistry^ccl.net> wrote:
Dear Joe,

The GNU toolcha= in works fine (at least gfortran 11) on Mac M1, and we've certainly use= d 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 shou= ld take care of that.

We generally=C2=A0find gfort= ran performance to be very competitive, and of course it's value for mo= ney is excellent! Having said that, the NAG compiler is fantastic for devel= oping software, but not for performance (that's not a criticism, that&#= 39;s a deliberate design decision by NAG).

All the b= est,

Phil

--------= ---------------------------------------------------------------------------= -
Dr Phil Hasnip =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0 Email: phil.hasnip##york.ac.uk
EPSRC RSE Fellow=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Web:=C2=A0 www-users.york.ac.uk/~pjh503
= Dept of Physics
University of York =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0 Tel: =C2=A0=C2=A0=C2=A0 +44 (0)1904 322225
York YO10 5DD=


3D"" Virus-free. www.avast.com

On Thu, 10 Jun 2021 at 05:10, Jo= e Leonard jleonard42{}gmail.= com <owner-chemistry##ccl.net> wrote:

On Ju= n 9, 2021, at 10:07 PM, Phil Hasnip phil.hasnip[-]york.ac.uk <owner-chemistry__ccl.net> wrote:
<= br>
I'm confused ab= out your Mac M1 chipset reference; how does this relate to your Fortran que= stion? There are good ARM Fortran compilers, if that's what you're = worried about.=C2=A0

Phil, wh= at compilers are up and working on the MacOS/M1 combination?=C2=A0 I am awa= re of the NAG compiler, which has issues for commercial development (licens= ing) so I have been told.=C2=A0 Also, given the staggeringly greater intere= st 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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"Peter Thiel was right, we just can't build= =C2=A0cool sh*t anymore. I really did want a=C2=A0flying car, and all I hav= e is 140=C2=A0characters and promises of AI that never=C2=A0come true."= ;
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--
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"Peter= Thiel was right, we just can't build cool sh*t anymore. I really did w= ant a flying car, and all I have is 140 characters and promises of AI that = never come true."
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