[CPMD-list] Problem with MD calculation!

[Juerg Hutter]

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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