AMBER Archive (2007)

Subject: Re: AMBER: AMBER8 compiler with intel 9.1 compiler

From: David A. Case (case_at_scripps.edu)
Date: Thu May 17 2007 - 20:32:55 CDT

On Thu, May 17, 2007, Peter Z. Qin wrote:
>
>
> [pzq_at_hpc-login1 ash]$ more prmtop.dif
> 17,19c17,19
> < -1.1E+1 -1.0E+1 6.1 9.4E-1 1.8
> < 1.1E+1 -1.1E+1 -1.0E+1 6.1 1.4
> < 1.3 7.4E-1 4.9E-1 -2.8 2.0
> ---
> > -1.1E+1 -1.0E+1 6.1 9.2E-1 1.9
> > 1.1E+1 -1.1E+1 -1.0E+1 6.1 1.3
> > 1.3 7.0E-1 5.0E-1 -2.8 1.9
> [pzq_at_hpc-login1 ash]$

These look fine...it is *very* difficult to get identical SCF results for
mopac/divcon on different compilers/machines.

...dac

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