AMBER: AMBER8 compiler with intel 9.1 compiler

From: Peter Z. Qin <pzq.usc.edu>
Date: Tue, 15 May 2007 18:37:22 -0700

I am running AMBER8 on our school mainframe (Linux cluster). Recent changes
at this facility forces me to re-compile AMBER8 with an Intel 9.1 compiler.
While my previous compilation of AMBER8 using an Intel 8.1 compiler passed
all tests, the re-compilation (both the serial and the parallel version)
fails testing on several cases. A typical example, generated from
test/cytosine/Run.cytosine, is:

$ more cytosine.out.dif
87,88c87,88
< NSTEP = 1 TIME(PS) = 5420.002 TEMP(K) = 301.21 PRESS
  -5.
8
< Etot = -608.3990 EKtot = 1063.0604 EPtot
 = -1671.459
4 
---
>  NSTEP =        1   TIME(PS) =    5420.002  TEMP(K) =   301.68  PRESS 
>   -651.
0
>  Etot   =      -606.7460  EKtot   =      1064.7135  EPtot 
>  =     -1671.459
4
92c92
<  EKCMT  =       176.9122  VIRIAL  =       180.9720  VOLUME     = 
32637.922
3
---
>  EKCMT  =       176.9122  VIRIAL  =       635.6568  VOLUME     = 
> 32637.922
3
94c94
<  Ewald error estimate:   0.1512E-1
---
>  Ewald error estimate:   0.6367E+1
My question is whether these differences are significant?  and iff so, whar 
could be the fix?
Thanks.
-peter
Peter Z. Qin, Ph.D.
Assistant Professor
Department of Chemistry
University of Southern California
Email: pzq.usc.edu
 
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Received on Wed May 16 2007 - 06:07:39 PDT
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