Order of atoms in Fist input file changes result?

[Johannes Wagner]

Dear all,

maybe I am missing something but I recently had to realise that when I 
change the order of coordinates of my inpuf file in a FIST run, but leave 
anything else the same, I get another result (quite substantially from time 
to time)

e.g. in the al2o3.inp from /cp2k/tests/Fist/al2o3.inp

If I run this file for one step I get
#     Step Nr.          Time[fs]        Kin.[a.u.]          
Temp[K]            Pot.[a.u.]        Cons Qty[a.u.]        UsedTime[s]
         0            0.000000         1.768042507       298.000000000      
-281.499021201      -279.730978694         0.000000000
         1            3.000000         1.760113969       296.663661049      
-281.491144428      -279.731030458         0.80785918

If I run it again, putting all the Oxygens and their coordinates first, I 
get
#     Step Nr.          Time[fs]        Kin.[a.u.]          
Temp[K]            Pot.[a.u.]        Cons Qty[a.u.]        UsedTime[s]
         0            0.000000         1.768042507       298.000000000      
-281.499021201      -279.730978694         0.000000000
         1            3.000000         1.777233556       299.549132838      
-281.508050366      -279.730816810         0.802598953


Is this expected behaviour? Have I missed something? I am using the latest 
svn checkout. I figured since everything is index with the Atomic Kind, it 
shouldn't matter where in the coordinate list an atom appears, maybe this 
was wrong.
If this is normal, what is the "correct" way of ordering the atomic 
coordinates? 

thank you all for any hints

all the best,
Johannes
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