[CPMD-list] Problem with MD calculation!

[Ari.P.Seitsonen at iki.fi]

Dear Zhou,

  To complete the Boss'es answer: The problem could also be that you
are using a version prior to 3.7, the call wasn't appropriate back
then.

    Greetings from Zurich,

       apsi

> From: Juerg Hutter <hutter at pci.unizh.ch>
> Cc: CPMD-list at cpmd.org
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> Date: Sun, 25 May 2003 11:17:02 +0200 (MEST)
> 
> Hi
> 
> the problem is related to the fact that there is a name
> conflict between LAPACK and ESSL. Both libraries have
> routines called DSPEV with different calling sequence
> but performing the same task.
> 
> In CPMD we use the LAPACK routine DSPEV (unless you have
> changed the file util.F or used -DESSL as a preprocessor
> option, both not recommended).
> To be sure to call the correct library you have to use
> the linker option
> 
> -llapack -lessl -llapack
> 
> This should be the default when you use the Configure script.
> However, the libraries might be called differently on your system.
> 
> Juerg Hutter
> 
> 
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 1 635 4491
> Physical Chemistry Institute   FAX   : ++41 1 635 6838
> University of Zurich           E-mail: hutter at pci.unizh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
> 
> 
> On Sat, 24 May 2003, [gb2312] Adrain Zhou wrote:
> 
> > Dear all,
> >
> > I met such a problem when I performed a MD calculation on SP3.
> >
> >
> > DSPEV : 2538-2028
> >
> > The job option argument (ARG NO. 1) must be 0, 1, 20, or 21.
> >
> >
> >
> > DSPEV : 2538-2028
> >
> > The job option argument (ARG NO. 1) must be 0, 1, 20, or 21.
> >
> >
> >
> > DSPEV : 2538-2028
> >
> > The job option argument (ARG NO. 1) must be 0, 1, 20, or 21.
> >
> >
> >
> > DSPEV : 2538-2099
> >
> > End of input argument error reporting. For more information, refer to
> >
> > Engineering and Scientific Subroutine Library Guide and Reference (SA22-7272).
> >
> > DSPEV : 2538-2099
> >
> > End of input argument error reporting. For more information, refer to
> >
> > Engineering and Scientific Subroutine Library Guide and Reference (SA22-7272).
> >
> > DSPEV : 2538-2099
> >
> > End of input argument error reporting. For more information, refer to
> >
> > Engineering and Scientific Subroutine Library Guide and Reference (SA22-7272).
> >
> >
> >
> > Can anyone tell me what's wrong with it?
> >
> >
> >
> > Thanks in advance!
> >
> > With regards,
> >
> > Zhou
> >
> >
> >
> >
> >
> >
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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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