RE: AMBER: Problems with QMMM tests on Altix

From: Ross Walker <ross.rosswalker.co.uk>
Date: Thu, 22 Feb 2007 18:12:55 -0800

Hi Jarrod,

> We are running SUSE 10 with propack 500r1. The source is
> patched with the
> latest bugfix.all and was compiled with ifort 9.1 20061105.
> The config.h
> I used came from:

QMMM on Altix works fine with Intel ifort 8.1:

Intel(R) Fortran Itanium(R) Compiler for Itanium(R)-based applications
Version 8.1 Build 20050311 Package ID: l_fc_pc_8.1.025

All test cases pass and it works fine both in serial and parallel.

>cat /proc/cpuinfo

processor : 0
vendor : GenuineIntel
arch : IA-64
family : Itanium 2
model : 1
revision : 5
archrev : 0
features : branchlong
cpu number : 0
cpu regs : 4
cpu MHz : 1300.000000
itc MHz : 1300.000000
BogoMIPS : 1916.79

uname -a
Linux yellowtail.scripps.edu 2.4.21-sgi240r1 #1 SMP Sat Jan 24 01:11:52 PST
2004 ia64 unknown

I am pretty sure that what you are seeing is a compiler bug as it works on
just about everything else I have tried.

If someone can give me access to an altix with ifort 9.1.039 I can try and
put together a workaround. Or perhaps Roberto Gomperts of SGI can help out.

Alternatively you could see if you can get hold of ifort 8.1 and use that or
see if there is a newer compiler than 9.1.039 and see if that fixes things.
Failing that it is likely to be a case of trying to track down which file is
causing the problem and reducing the optimization for this file.

With access to a machine with this compiler I could probably get a fix in
about an hour or so but unfortunately I don't have a login to any altix with
this compiler version.

All the best
Ross

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|\oss Walker

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| San Diego Supercomputer Center |
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Received on Sun Feb 25 2007 - 06:07:26 PST
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