CP2K calculator in ASE - generating output files

[Satish Kumar]

Hello CP2K users

I have CP2K 3.0 compiled that I use as ASE calculator. I am having trouble 
getting any output from a calculation using ASE. I am using Python 2.6. 
This is the python test script I wanted to test. 

from ase.test import NotAvailable
from ase.structure import molecule
from ase import units
from ase.calculators.cp2k import CP2K
import os

def main():
            os.environ["ASE_CP2K_COMMAND"]="/usr/local/bin/mpirun -n 4 
/usr/local/cp2k-3.0/exe/local/cp2k_shell.popt"
            calc = CP2K(label='test_O2', debug=True, uks=True, cutoff=150 * 
units.Rydberg,
                        
basis_set="/home/siyemperumal/GTH_BASIS_SETS_5-12-10")
            o2 = molecule('O2', calculator=calc)
            o2.center(vacuum=2.0)
            energy = o2.get_potential_energy()
            energy_ref = -861.057011375
            diff = abs((energy - energy_ref) / energy_ref)
            assert diff < 1e-10
            print('passed test "O2"')
main()

There is no error when I run this script. However, there are no output 
files written in the working directory also. Even for such a small job, I 
tried waiting for few hours hoping it to finish and produce some output. 
But there is no output generated. 

The following is the output produces when I run the script:

/usr/local/bin/mpirun -n 4 /usr/local/cp2k-3.0/exe/local/cp2k_shell.popt
Received: * READY
Sending: VERSION
Received: CP2K Shell Version: 2.0
Received: * READY
Sending: HARSH
Received: * READY
system_changes: ['positions', 'numbers', 'cell', 'pbc', 'initial_charges', 
'initial_magmoms']
Writting to file: test_O2.inp
!!! Generated by ASE !!!
&GLOBAL
   PROJECT test_O2
&END GLOBAL
&FORCE_EVAL
   METHOD Quickstep
   STRESS_TENSOR ANALYTICAL
   &PRINT
      &STRESS_TENSOR ON
      &END STRESS_TENSOR
   &END PRINT
   &DFT
      BASIS_SET_FILE_NAME BASIS_MOLOPT
      POTENTIAL_FILE_NAME POTENTIAL
      UNRESTRICTED_KOHN_SHAM ON
      &MGRID
         CUTOFF [eV] 2.040854674163798109e+03
      &END MGRID
      &SCF
         MAX_SCF 50
      &END SCF
      &LS_SCF
         MAX_SCF 50
      &END LS_SCF
      &XC
         &XC_FUNCTIONAL LDA
         &END XC_FUNCTIONAL
      &END XC
      &POISSON
         PERIODIC NONE
         PSOLVER  MT
      &END POISSON
   &END DFT
   &SUBSYS
      &COORD
         O 2.000000000000000000e+00 2.000000000000000000e+00 
3.245955999999999619e+00
         O 2.000000000000000000e+00 2.000000000000000000e+00 
1.999999999999999778e+00
      &END COORD
      &CELL
         PERIODIC NONE
         A 4.000000000000000000e+00 0.000000000000000000e+00 
0.000000000000000000e+00
         B 0.000000000000000000e+00 4.000000000000000000e+00 
0.000000000000000000e+00
         C 0.000000000000000000e+00 0.000000000000000000e+00 
5.245955999999999619e+00
      &END CELL
      &KIND O
         BASIS_SET /home/siyemperumal/GTH_BASIS_SETS_5-12-10
         POTENTIAL GTH-LDA
      &END KIND
   &END SUBSYS
&END FORCE_EVAL
Sending: WRITE_FILE
Sending: test_O2.inp
Sending: 50
Sending: !!! Generated by ASE !!!
Sending: &GLOBAL
Sending: PROJECT test_O2
Sending: &END GLOBAL
Sending: &FORCE_EVAL
Sending: METHOD Quickstep
Sending: STRESS_TENSOR ANALYTICAL
Sending: &PRINT
Sending: &STRESS_TENSOR ON
Sending: &END STRESS_TENSOR
Sending: &END PRINT
Sending: &DFT
Sending: BASIS_SET_FILE_NAME BASIS_MOLOPT
Sending: POTENTIAL_FILE_NAME POTENTIAL
Sending: UNRESTRICTED_KOHN_SHAM ON
Sending: &MGRID
Sending: CUTOFF [eV] 2.040854674163798109e+03
Sending: &END MGRID
Sending: &SCF
Sending: MAX_SCF 50
Sending: &END SCF
Sending: &LS_SCF
Sending: MAX_SCF 50
Sending: &END LS_SCF
Sending: &XC
Sending: &XC_FUNCTIONAL LDA
Sending: &END XC_FUNCTIONAL
Sending: &END XC
Sending: &POISSON
Sending: PERIODIC NONE
Sending: PSOLVER  MT
Sending: &END POISSON
Sending: &END DFT
Sending: &SUBSYS
Sending: &COORD
Sending: O 2.000000000000000000e+00 2.000000000000000000e+00 
3.245955999999999619e+00
Sending: O 2.000000000000000000e+00 2.000000000000000000e+00 
1.999999999999999778e+00
Sending: &END COORD
Sending: &CELL
Sending: PERIODIC NONE
Sending: A 4.000000000000000000e+00 0.000000000000000000e+00 
0.000000000000000000e+00
Sending: B 0.000000000000000000e+00 4.000000000000000000e+00 
0.000000000000000000e+00
Sending: C 0.000000000000000000e+00 0.000000000000000000e+00 
5.245955999999999619e+00
Sending: &END CELL
Sending: &KIND O
Sending: BASIS_SET /home/siyemperumal/GTH_BASIS_SETS_5-12-10
Sending: POTENTIAL GTH-LDA
Sending: &END KIND
Sending: &END SUBSYS
Sending: &END FORCE_EVAL
Sending: *END

When I do a Ctrl+C and interrupt, the following is the error produced:
KeyboardInterrupt
/home/siyemperumal/.local/lib/python2.6/site-packages/ase/calculators/cp2k.py:450: 
RuntimeWarning: CP2K-shell not ready, sending SIGTERM.
  warn("CP2K-shell not ready, sending SIGTERM.", RuntimeWarning)


Please let me know your thoughts on this. Thank you. 
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