Re: AMBER: AMBER8 compiler with intel 9.1 compiler

From: Peter Z. Qin <>
Date: Thu, 17 May 2007 15:49:39 -0700

----- Original Message -----
From: "David A. Case" <>
To: <>
Sent: Wednesday, May 16, 2007 2:01 PM
Subject: Re: AMBER: AMBER8 compiler with intel 9.1 compiler

> 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).

I first applied budfix64 but it did not fix the problems. Following that, I
compiled without optimizing. THAT WORKS!

The tests of serail version all PASSED (except for the antechamber, which I
will post in a separate email). Tests of parallel version of snader and
sander.LES returned only one possible failure:

[pzq.hpc-login1 pheTI]$ more out.p1.dif
< Ewald error estimate: 0.5094E-16
>  Ewald error estimate:   0.0000
[pzq.hpc-login1 pheTI]$
Is this significant?  I'd say not significant, but let me know if I am 
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Received on Sun May 20 2007 - 06:07:28 PDT
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