[Wien] Guidance about Apple Mac Pro

[Kevin Jorissen]

"would" and "should" - software developers' famous last words.  The
day computers start behaving like they "should", I'll throw a party
and buy drinks for the whole wien2k community.




I run wien2k on a 2010 MacBook Pro 15" (dual core) and on a 2010 27"
iMac (quadcore).  These are my "desktop" machines (I have access to
more powerful linux resources also), but these days even desktop
machines are good enough for many wien2k calculations.  It's nice to
have both the user-friendly, pretty, modern OS X - and the ability to
open a terminal and treat all your data just like you would on an ugly
linux platform.


The good news is that especially the quadcore wipes the floor with
most other machines out there - it's blazing fast, there are simply no
slow components in that box.  I've tested only intel's compiler and
mkl library and the threading features work really well (good
performance).  Once you have compiler and libraries installed, the
compilation/installation of wien2k is straightforward.

 I think I ran the benchmark in 27s or so.


Drawbacks :
* there is a "bug" in the routine w2k_extend_limits which is a part of
lapw1.  (I hope Peter or L Marks will correct me if this has been
fixed in the very latest release.)   For the moment, I have simply
disabled the call to w2k_extend_limits in SRC_lapw1/W2kinit.F and then
recompiled lapw1.  All that routine does is setting the stacksize to
unlimited, so just add "limit stacksize unlimited" to your .cshrc and
you're good.
* at least for one of the major wien2k programs, I had to lower
optimization settings.  I can't remember which one.
* the code is, as far as I know, not tested on Mac.  I've run the main
parts, but I haven't tried all the "peripheral" wien2k programs.  Of
course, as remarked by the previous poster, things "should" and
"would" run.
* the intel ifort/mkl suite for Mac is less complete than for Linux.
If I remember correctly, it's missing either scalapack or some of the
openmpi interfaces ...  In any case, I tried to get the mpi/scalapack
version of wien2k to run on the iMac (for fun, since there's not
really much of a point unless you plan to cluster a bunch of these
machines together, and I have only 2 of them) and that was a pain in
the you-know-what.  For regular parallellization (i.e. simply
distributing the k-list) you're fine, though.
* minor issues occasionally come up (speaking in the general sense
now) because certain basic linux commands take only a more restricted
set of options on Mac OS X, including such basic commands as "echo".
So far, I've never encountered any problems that took more than a
couple minutes to solve, and I don't know if I encountered any at all
in WIEN2k.
* intel's compiler always goes through cycles of being completely
crappy; you've got to get your hands on a version where they've fixed
most old problems and haven't gotten around to introducing new
problems.  This is true on all problems.  On Mac, 11.1.089 is a good
version to get.  I haven't tried 12.xxx on Mac but there have been
plenty of problems on Linux (though they seem to have been mostly
resolved now.)
* I have not used w2web on Mac, so I can't vouch for it.

I would be happy to compare notes if you encounter any problems (I
don't post here much, but have been using wien since it was still
wien-in-a-box :-) ).  I also encourage you to post your own
experiences even if everything works perfectly - it will be
interesting.  Perhaps we should also run the benchmark again and add
it to the list on the website.  And if any minor changes to scripts
are needed, we should pass those back to the developers so they can
incorporate them (= note to self).


If all of this is way way way over your head and you have the same
architecture as me, I can also send you a set of executables.


cheers,

Kevin






2011/4/29 "Paweł Leśniak" <lesniak at ifmpan.poznan.pl>:
> Hello,
>
> I would say it should be no problem at all. First of all, this Apple is based on Intel Xeon CPU (Nehalem or Westmere),
> so one can install any Linux distribution on it, and there's no difference at all between this kind of installation
> and any "regular" workstation running Linux. Secondly, even using Mac OS X should one have no trouble because of
> Intel's fortran and C compilers available for this OS.
>
> Best regards,
> Pawel Lesniak
>
>> Dear users,
>> I am going to purchase Apple Mac Pro G12 machine.  Can I install WEIN2k
>> software on this machine and second is this machine recommended for WEIN2k?
>> Please help and guide me in this .
>>
>> Best regards
>>
>> Saeed
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>>
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