AMBER Archive (2009)

Subject: Re: [AMBER] install Amber 10 to Macbook

From: David Watson (dewatson_at_olemiss.edu)
Date: Sun Feb 15 2009 - 13:52:36 CST

On Feb 15, 2009, at 1:27 PM, Tyler Luchko wrote:

> It does work much the same as any Linux/Unix distribution. You will
> need to install Apple's Developer Tools and then gfortran and
> OpenMPI. These later two pieces can be obtained from Fink (http://www.finkproject.org/
> ). Mac OS does come with OpenMPI installed (at least on my 10.5
> OS), it is just missing the Fortran pieces. You can use either
> Fink's or Apple's mpirun/orterun at run time.
>

I will second this, with the caveat that I only have experience with
Amber 9; you will get MUCH better performance if you fork up the dough
for the intel compiler collection, instead of gfortran (you will still
need Apple's Developer Tools).
For some reason, intel provides the linux version absolutely free for
non-commercial use, whereas the "Mac" version will require you to
purchase a license.
The cost of such a license is small for education, and the year of
free updates/support is great, but the main benefit is in the speed of
the code, which is around twice as fast as with gfortran.
Another option is Absoft fortran, which I have no experience with.
Perhaps someone else can chime in.

Perhaps I should do some benchmarking of the different options
available to me, although it may not reflect enhancements available
since Amber 10.

> On 14-Feb-09, at 4:17 PM, David A. Case wrote:
>
>> On Sat, Feb 14, 2009, Adrien Delmont wrote:
>>>
>>> I'm now using Amber 10 on Linux Fedora 8. I also want to install
>>> Amber 10 ( serial and parallel ) to my Apple Macbook. And I need
>>> some
>>> expert advice.Could you suggest me a complete source that includes
>>> all installing process of Amber 10 to Mac OS X ?
>>
>> It should "just work", although there might be difficulties with
>> parallel operation on a MacBook. Certainly, you should give things a
>> try with gcc/gfortran, using the same procedure as for Linux.
>>
>> dac...[no mac expert, for sure]
>>
>>

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