[CPMD-list] unknown keywords?

[Axel Kohlmeyer]

On Tue, 12 Aug 2003, Kristina Woods wrote:

KW> Hello,
KW> 
KW> I have just started using cpmd.  I have been able to do the single test run that we have on our computer.  But when I try my own using my own input file, I get errors from 'unkown keywords'.  Why would this happen?  I'm sure I'm doing something wrong, but I really don't know what it is.
KW> 
KW> Thank you,
KW> 
KW> Kristina :)
KW> 
KW> Here is the input file and the subsequent error:

[...]


KW>  ================================================================
KW>  =                       UNKNOWN KEYWORDS                       =
KW>  = ^M                                                            =
KW>  =                     &SYSTEM^M                                 =
KW>  =                                         ANGSTROM^M            =
KW>  =                                                              =
KW>  = SYMMETRY^M                                                    =
KW>  =                     1^M                                       =
KW>  =                                         CELL^M                =
KW>  =                                                              =
KW>  = 9.65  1.0 1.0  0  0  0^M                                      =
KW>  =                     CUTOFF^M                                  =
KW>  =                                         70.0^M                =
KW>  ================================================================


dear kristina,

the error lies in the ^M (control-m) characters. it seems you
have somehow transferred you input file from a DOS/Windows machine 
to a unix machine in binary and not in text mode. dos/windows and
unix have different codes to signal the end of a line of text
(i.e. dos/windows add the ^M)

there are several ways of removing the control-m characters from
your input file. the most portable one is probably:

tr -d '\015' < input.old > input.new

more convenient are tools like dos2unix/unix2dos or 
tofrodos (<http://www.thefreecountry.com/tofrodos/index.shtml>).

take care,
	axel.

-- 


=======================================================================
Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                               http://www.theochem.rub.de
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