NAN output in in the *.LagrangeMultiplier file

[Rahul Hardikar]

Dear Users/Experts,

While running a QM/MM calculation for water molecules the output in the 
LagrangeMultiplier file is as follows

Shake  Lagrangian Multipliers:            24.425314277  -94.890187502    
2.406631412   61.005724254
                                         -78.361868824   28.428915483   
66.118473470  -30.425607216
                                          25.519130389  145.847761190  
223.368208924  -92.946040717
                                         159.908841030   33.340424280  
-31.070636815   11.309165895
                                         213.800221359  -63.757398799 
-183.370302683 -118.382437816
                                           .                      
.                        .                     .
                                           .                      
.                        .                     . 
                                           .                      
.                        .                     .

 Shake  Lagrangian Multipliers:                     NaN            
NaN            NaN            NaN
                                                   NaN            
NaN            NaN            NaN
                                                   NaN            
NaN            NaN            NaN
                                                   NaN            
NaN            NaN            NaN
                                                   NaN            
NaN            NaN            NaN
                                                   NaN            
NaN            NaN            NaN
                                                   NaN            
NaN            NaN            NaN
                                                    .                      
.                        .                     .
                                                    .                      
.                        .                     . 
                                                    .                      
.                        .                     .
However in a MM (NVT) simulation it does not happen this way. There are 
numbers in place of NAN.

Can someone help me to understand this behavior in cp2k.

Regards,
Rahul
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