AMBER Archive (2005)

Subject: RE: AMBER: compiler

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Tue Jun 14 2005 - 12:43:58 CDT

Dear Zhang,
 
The pathscale compilers should be able to compile Amber 8 without problems,
just apply all the bugfixes first. Although I don't regularly use opterons
myself so can't comment on specific versions of these compilers etc. Some
may work, wome may need slight tweaking to get to work. Even there are a
number of people using the pathscale compilers with good results. There is
also much discussion about this topic in the Amber mailing list archive. See
http://amber.ch.ic.ac.uk/archive/ and search for pathscale. Here is one such
discussion:
 
http://amber.ch.ic.ac.uk/archive/200503/0012.html
 
As for alternative compilers several people have had good results with
Intel's fortran compilers on Opteron machines. The Intel x86-64 compilers,
the one desgined for the Pentium 4 EM64T chips (the new P4's with 64 bit
extensions) work very well on opterons. I assume this is because Intel used
AMD's x86-64 instruction set for their new pentium 4's. (Make sure you get
the x86-64 version, the regular 32 bit version will work fine but you won't
get 64 bit support. Also the Itanium version will not work at all on
Opterons).
 
I hope this helps.
All the best
Ross

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|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross_at_rosswalker.co.uk |
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From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
Zhang Bing
Sent: 14 June 2005 01:14
To: amber_at_scripps.edu
Subject: AMBER: compiler

Dear all:

 

We want to install amber8 on our machines, which is equipped with 64-bit AMD
Opteron(tm) Processor 246 and Npaci Rocks 3.3 Linux (just based on Redhat
Linux), and only have Pathscale compiler suite now. Tried to install amber8
with this configuration, but did not work out, so we are planning to buy a
new compiler; Following is something on a quotation offered by some vendor.
Would you kindly give me some advice of it? I don't know which one is the
most suitable for our installation:

 

Intel Fortan Compiler 8.1 for Linux;

 

Inter C++ Compiler 8.1 for Linux

 

VTune Performance Analyzer 3.X for Linux;

 

Intel Cluster Math Kernel Library 7.2 for Liunx;

 

Intel Integrated Performance Primitives 4.1 for Linux

 

 

Any advice will be appreciated.

 

 

Zhang Bing

 

NUSNNI

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