Error when parsing the CP2K input file

[Torstein Fjermestad]

Dear all, 

I just tried to run a CP2K calculation on a new cluster. The version is 7.1 and the executable is cp2k.psmp

The job is a geometry optimization, and I use the same input file as I routinely use (running version 6.1 and executable cp2k.popt)

This time, however, I get the following error message:

 INPP_@SET: Invalid variable name in @SET directive in file:

system.inp  Line:     1

input/cp_parser_inpp_methods.F:307

The slurm output file (slurm-61201.out) with this message as well as the input file (system.inp) are attached. 

Do you have any idea of what is going on, or what I should do to fix the problem?

Thanks in advance for your help. 

Regards,

Torstein Fjermestad

 

[Fabian Ducry]

Dear Torstein,

You cannot have a - (dash) in a variable name. Change

@SET CP2K-DATA ./cp2k-data

to @SET CP2K_DATA ./cp2k-data

and you should be fine.

Best,

Fabian

[Torstein Fjermestad]

Dear Fabian,

Thanks, that solved the problem :)

Torstein

[Tiziano Müller]

(shameless plug follows) there's a cp2klint tool in the cp2k-input-tools
[1] which would tell you:

$ cp2klint system.inp
Syntax error: invalid variable name 'CP2K-DATA', in system.inp:
line 22: @SET CP2K-DATA ./cp2k-data

Best,
Tiziano

[1] https://github.com/cp2k/cp2k-input-tools

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Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano...@chem.uzh.ch