Trunk of 2015-12-15 freezes at SCF calculation

Daniele Scopece ds.various.... at
Tue Dec 15 15:41:45 UTC 2015

Dear all,

After installing on our cluster the trunk of CP2K of today (December 15th, 
I noticed some problems while running tests that worked fine with version 

(1) it seems that the program freezes when computing the wavefunction: it 
does not write any *wfn file.
     As if it entered and infinite loop...

(2) when it reads the commands of section &XAS, every keyword is UNKNOWN 
and cp2k stops
    Just one of the several examples:
___                                                                       *
 *  /   
\                                                                      *
 *  \___/           found an unknown keyword CONVERGENCE in section 
XAS        *
|                                                                        *
O/|                                                                        *
 * /| 
|                                                                        *
 * / \                                               
input/input_parsing.F:273 *


The compilation arrived up to the end on without any problem.

My questions are:
1) Has anyone noticed similar problems (and how you solved them) ?
2) If not, I guess that something went wrong during compilation. How can I 
check it (i.e. making some warnings somewhere) ?
3) Any idea on how to solve these issues would be appreciated.

Many thanks for your time.

Best regards,

Daniele Scopece

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