<div dir="ltr">Hello CP2K users<div><br></div><div>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. </div><div><br></div><div><div>from ase.test import NotAvailable</div><div>from ase.structure import molecule</div><div>from ase import units</div><div>from ase.calculators.cp2k import CP2K</div><div>import os</div><div><br></div><div>def main():</div><div> os.environ["ASE_CP2K_COMMAND"]<wbr>="/usr/local/bin/mpirun -n 4 /usr/local/cp2k-3.0/exe/local/<wbr>cp2k_shell.popt"</div><div> calc = CP2K(label='test_O2', debug=True, uks=True, cutoff=150 * units.Rydberg,</div><div> basis_set="/home/siyemperumal/<wbr>GTH_BASIS_SETS_5-12-10")</div><div> o2 = molecule('O2', calculator=calc)</div><div> o2.center(vacuum=2.0)</div><div> energy = o2.get_potential_energy()</div><div> energy_ref = -861.057011375</div><div> diff = abs((energy - energy_ref) / energy_ref)</div><div> assert diff < 1e-10</div><div> print('passed test "O2"')</div><div>main()</div></div><div><br></div><div>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. </div><div><br></div><div>The following is the output produces when I run the script:</div><div><br></div><div><div>/usr/local/bin/mpirun -n 4 /usr/local/cp2k-3.0/exe/local/<wbr>cp2k_shell.popt</div><div>Received: * READY</div><div>Sending: VERSION</div><div>Received: CP2K Shell Version: 2.0</div><div>Received: * READY</div><div>Sending: HARSH</div><div>Received: * READY</div><div>system_changes: ['positions', 'numbers', 'cell', 'pbc', 'initial_charges', 'initial_magmoms']</div><div>Writting to file: test_O2.inp</div><div>!!! Generated by ASE !!!</div><div>&GLOBAL</div><div> PROJECT test_O2</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> STRESS_TENSOR ANALYTICAL</div><div> &PRINT</div><div> &STRESS_TENSOR ON</div><div> &END STRESS_TENSOR</div><div> &END PRINT</div><div> &DFT</div><div> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME POTENTIAL</div><div> UNRESTRICTED_KOHN_SHAM ON</div><div> &MGRID</div><div> CUTOFF [eV] 2.040854674163798109e+03</div><div> &END MGRID</div><div> &SCF</div><div> MAX_SCF 50</div><div> &END SCF</div><div> &LS_SCF</div><div> MAX_SCF 50</div><div> &END LS_SCF</div><div> &XC</div><div> &XC_FUNCTIONAL LDA</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &POISSON</div><div> PERIODIC NONE</div><div> PSOLVER MT</div><div> &END POISSON</div><div> &END DFT</div><div> &SUBSYS</div><div> &COORD</div><div> O 2.000000000000000000e+00 2.000000000000000000e+00 3.245955999999999619e+00</div><div> O 2.000000000000000000e+00 2.000000000000000000e+00 1.999999999999999778e+00</div><div> &END COORD</div><div> &CELL</div><div> PERIODIC NONE</div><div> A 4.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00</div><div> B 0.000000000000000000e+00 4.000000000000000000e+00 0.000000000000000000e+00</div><div> C 0.000000000000000000e+00 0.000000000000000000e+00 5.245955999999999619e+00</div><div> &END CELL</div><div> &KIND O</div><div> BASIS_SET /home/siyemperumal/GTH_BASIS_<wbr>SETS_5-12-10</div><div> POTENTIAL GTH-LDA</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>Sending: WRITE_FILE</div><div>Sending: test_O2.inp</div><div>Sending: 50</div><div>Sending: !!! Generated by ASE !!!</div><div>Sending: &GLOBAL</div><div>Sending: PROJECT test_O2</div><div>Sending: &END GLOBAL</div><div>Sending: &FORCE_EVAL</div><div>Sending: METHOD Quickstep</div><div>Sending: STRESS_TENSOR ANALYTICAL</div><div>Sending: &PRINT</div><div>Sending: &STRESS_TENSOR ON</div><div>Sending: &END STRESS_TENSOR</div><div>Sending: &END PRINT</div><div>Sending: &DFT</div><div>Sending: BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div>Sending: POTENTIAL_FILE_NAME POTENTIAL</div><div>Sending: UNRESTRICTED_KOHN_SHAM ON</div><div>Sending: &MGRID</div><div>Sending: CUTOFF [eV] 2.040854674163798109e+03</div><div>Sending: &END MGRID</div><div>Sending: &SCF</div><div>Sending: MAX_SCF 50</div><div>Sending: &END SCF</div><div>Sending: &LS_SCF</div><div>Sending: MAX_SCF 50</div><div>Sending: &END LS_SCF</div><div>Sending: &XC</div><div>Sending: &XC_FUNCTIONAL LDA</div><div>Sending: &END XC_FUNCTIONAL</div><div>Sending: &END XC</div><div>Sending: &POISSON</div><div>Sending: PERIODIC NONE</div><div>Sending: PSOLVER MT</div><div>Sending: &END POISSON</div><div>Sending: &END DFT</div><div>Sending: &SUBSYS</div><div>Sending: &COORD</div><div>Sending: O 2.000000000000000000e+00 2.000000000000000000e+00 3.245955999999999619e+00</div><div>Sending: O 2.000000000000000000e+00 2.000000000000000000e+00 1.999999999999999778e+00</div><div>Sending: &END COORD</div><div>Sending: &CELL</div><div>Sending: PERIODIC NONE</div><div>Sending: A 4.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00</div><div>Sending: B 0.000000000000000000e+00 4.000000000000000000e+00 0.000000000000000000e+00</div><div>Sending: C 0.000000000000000000e+00 0.000000000000000000e+00 5.245955999999999619e+00</div><div>Sending: &END CELL</div><div>Sending: &KIND O</div><div>Sending: BASIS_SET /home/siyemperumal/GTH_BASIS_<wbr>SETS_5-12-10</div><div>Sending: POTENTIAL GTH-LDA</div><div>Sending: &END KIND</div><div>Sending: &END SUBSYS</div><div>Sending: &END FORCE_EVAL</div><div>Sending: *END</div></div><div><br></div><div>When I do a Ctrl+C and interrupt, the following is the error produced:</div><div><div>KeyboardInterrupt</div><div>/home/siyemperumal/.local/lib/python2.6/site-packages/ase/calculators/cp2k.py:450: RuntimeWarning: CP2K-shell not ready, sending SIGTERM.</div><div> warn("CP2K-shell not ready, sending SIGTERM.", RuntimeWarning)</div></div><div><br></div><div><br></div><div>Please let me know your thoughts on this. Thank you. </div></div>