Re: AMBER: AMBER8 compiler with intel 9.1 compiler

From: David A. Case <>
Date: Wed, 16 May 2007 14:01:21 -0700

On Wed, May 16, 2007, Peter Z. Qin wrote:
> [pzq.hpc-login1 src]$ ifort -V
> Intel(R) Fortran Compiler for 32-bit applications, Version 9.1 Build
> 20060323Z Package ID: l_fc_p_9.1.032
> Copyright (C) 1985-2006 Intel Corporation. All rights reserved.
> 2. The following tests failed in the intel 9.1 compilation but passed for
> the intel 8.1 compilation. Could this give us a clue
> cytosine, dhfr, dhfr.noshake,mtrx, trx.cpln, alp.

Be sure to apply bugfix.64 from the Amber web site. This fixes a problem with
newer Intel compilers. I had thought that it only applied to ia64 compilers,
but it might well affect ia32 as well. And, as Scott suggested, if bugfix 64
doesn't help, try compilations without optimizing (make FOPTFLAGS in config.h
the same as FFLAGS).

Another reasonable option is to upgrade to Amber 9. Basically, the problem is
that ifort version 9.1 didn't exist when Amber 8 was released. When
problems are found with newer compilers, fixes or work-arounds may get applied
to the current release, but often will not be back-ported to earlier releases.
Or, the new code may be sufficiently different than the old that it never
triggers the problem, so we would never see it.


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Received on Sun May 20 2007 - 06:07:12 PDT
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