[CP2K-user] cp2k_shell stucked at sending positions

[Geng Sun]

Hello, everyone, 

I am encountering a strange problem using python ase cp2k calculators.

 I am using CP2K calculator to optimize strucutres, but many of my 
calculations got stucked at some point. I swithed on the debug=True option 
within the CP2K calculator class. The output shows that all the 
calculations stoped at a line "Sending: *END" after sending the goemtries.

Which looks like:
----

Sending: -1.781344305128055749e+00 6.164699427899241080e+00 
1.045976295437978898e+01
Sending: 9.389194690638786867e-01 6.532143743769908140e-02 
9.348241640577274580e+00
Sending: 1.570355323807899106e+00 2.132461060074572590e+00 
1.060578631428835550e+01
Sending: 2.831839588942477892e+00 3.801566033085470586e+00 
9.188823229078074917e+00
Sending: -2.388545699875365136e-01 3.935826158081394688e+00 
1.050017090366437422e+01
Sending: 8.885877016843556353e-01 6.213307231606743031e+00 
9.739227808743871506e+00
Sending: -2.366576032546644281e+00 4.062879394492279417e+00 
9.149917213016674822e+00
Sending: 1.016987309042416632e+00 -7.640199617120106979e-01 
1.066762903969025267e+01
Sending: -2.957585080366882391e+00 3.314360406155627548e+00 
1.037902374314034759e+01
Sending: *END
-------


My experience is that this problem is more frequent for large system (~ 250 
atoms), but less frequent for small examples.

So what is the possible reason for this error? I will appreciate any 
suggesstions.

Thank you very much.

Best Wishes,

Geng






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