Hello,<div><br /></div><div>I am trying to loop over frames using reftraj and calculate the molecular dipole moments. I believe my input script is correct since the calculation works for some amount of time before eventually freezing.</div><div><br /></div><div>Upon freezing, there are no errors, and the program does not terminate, I just notice the dipole files no longer output and the cp2k.out file stops updating. The calculation appears to freeze right before outputting the fermi energy and the LOCALIZATION.</div><div><br /></div><div>I have tried using the ASE cp2k calculator as well as the direct cp2k.psmp, and both encountered the same issue.</div><div><br /></div><div>Here is my abridged cp2k input script:</div><div><br /></div><div><div style="font-family: Consolas, "Courier New", monospace; line-height: 19px; white-space: pre;"><div><span style="background-color: white;"><font color="#000000">&GLOBAL</font></span></div><div><span style="background-color: white;"><font color="#000000"> EXTENDED_FFT_LENGTHS T</font></span></div><div><span style="background-color: white;"><font color="#000000"> PROJECT cp2k</font></span></div><div><span style="background-color: white;"><font color="#000000"> RUN_TYPE MD</font></span></div><div><span style="background-color: white;"><font color="#000000">&END GLOBAL</font></span></div><span style="background-color: white;"><font color="#000000"><br /></font></span><div><span style="background-color: white;"><font color="#000000">&MOTION</font></span></div><div><span style="background-color: white;"><font color="#000000"> &MD</font></span></div><div><span style="background-color: white;"><font color="#000000"> ENSEMBLE REFTRAJ</font></span></div><div><span style="background-color: white;"><font color="#000000"> STEPS 1000</font></span></div><div><span style="background-color: white;"><font color="#000000"> &REFTRAJ</font></span></div><div><span style="background-color: white;"><font color="#000000"> TRAJ_FILE_NAME input.xyz</font></span></div><div><span style="background-color: white;"><font color="#000000"> EVAL_ENERGY_FORCES T</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END REFTRAJ</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END MD</font></span></div><div><span style="background-color: white;"><font color="#000000">&END MOTION</font></span></div><div><span style="background-color: white;"><font color="#000000"> </font></span></div><div><span style="background-color: white;"><font color="#000000">&FORCE_EVAL</font></span></div><div><span style="background-color: white;"><font color="#000000"> METHOD Quickstep</font></span></div><div><span style="background-color: white;"><font color="#000000"> &DFT</font></span></div><div><span style="background-color: white;"><font color="#000000"> BASIS_SET_FILE_NAME BASIS_FILE</font></span></div><div><span style="background-color: white;"><font color="#000000"> POTENTIAL_FILE_NAME POTENTIAL_FILE</font></span></div><div><span style="background-color: white;"><font color="#000000"> &LOCALIZE</font></span></div><div><span style="background-color: white;"><font color="#000000"> &PRINT</font></span></div><div><span style="background-color: white;"><font color="#000000"> &MOLECULAR_DIPOLES</font></span></div><div><span style="background-color: white;"><font color="#000000"> PERIODIC T</font></span></div><div><span style="background-color: white;"><font color="#000000"> REF COM</font></span></div><div><span style="background-color: white;"><font color="#000000"> FILENAME ./dipoles/dipole</font></span></div><div><span style="background-color: white;"><font color="#000000"> &EACH</font></span></div><div><span style="background-color: white;"><font color="#000000"> QS_SCF 1</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END EACH</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END MOLECULAR_DIPOLES</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END PRINT</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END LOCALIZE</font></span></div><div><span style="background-color: white;"><font color="#000000"> &QS</font></span></div><div><span style="background-color: white;"><font color="#000000"> METHOD GPW</font></span></div><div><span style="background-color: white;"><font color="#000000"> EXTRAPOLATION PS</font></span></div><div><span style="background-color: white;"><font color="#000000"> EXTRAPOLATION_ORDER 3</font></span></div><div><span style="background-color: white;"><font color="#000000"> EPS_DEFAULT 1.0E-12</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END QS</font></span></div><div><span style="background-color: white;"><font color="#000000"> &POISSON</font></span></div><div><span style="background-color: white;"><font color="#000000"> PERIODIC XYZ</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END POISSON</font></span></div><div><span style="background-color: white;"><font color="#000000"> &SCF</font></span></div><div><span style="background-color: white;"><font color="#000000"> ...</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END SCF</font></span></div><div><span style="background-color: white;"><font color="#000000"> &XC</font></span></div><div><span style="background-color: white;"><font color="#000000"> ...</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END XC</font></span></div><div><span style="background-color: white;"><font color="#000000"> &LS_SCF</font></span></div><div><span style="background-color: white;"><font color="#000000"> MAX_SCF 50</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END LS_SCF</font></span></div><div><span style="background-color: white;"><font color="#000000"> &MGRID</font></span></div><div><span style="background-color: white;"><font color="#000000"> CUTOFF [eV] 1.088455440974689736e+04</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END MGRID</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END DFT</font></span></div><div><span style="background-color: white;"><font color="#000000"> &SUBSYS</font></span></div><div><span style="background-color: white;"><font color="#000000"> &TOPOLOGY</font></span></div><div><span style="background-color: white;"><font color="#000000"> &GENERATE</font></span></div><div><span style="background-color: white;"><font color="#000000"> BONDLENGTH_MAX 1.15</font></span></div><div><span style="background-color: white;"><font color="#000000"> BONDLENGTH_MIN 0.85</font></span></div><div><span style="background-color: white;"><font color="#000000"> BONDPARM VDW</font></span></div><div><span style="background-color: white;"><font color="#000000"> CREATE_MOLECULES T</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END GENERATE</font></span></div><div><span style="background-color: white;"><font color="#000000"> &MOL_SET</font></span></div><div><span style="background-color: white;"><font color="#000000"> &MOLECULE</font></span></div><div><span style="background-color: white;"><font color="#000000"> CONNECTIVITY GENERATE</font></span></div><div><span style="background-color: white;"><font color="#000000"> NMOL 215</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END MOLECULE</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END MOL_SET</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END TOPOLOGY</font></span></div><div><span style="background-color: white;"><font color="#000000"> &KIND H</font></span></div><div><span style="background-color: white;"><font color="#000000"> ...</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END KIND</font></span></div><div><span style="background-color: white;"><font color="#000000"> &KIND O</font></span></div><div><span style="background-color: white;"><font color="#000000"> ...</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END KIND</font></span></div><div><span style="background-color: white;"><font color="#000000"> &COORD</font></span></div><div><span style="background-color: white;"><font color="#000000"> ...</font></span></div><div><span style="background-color: white;"><font color="#000000"> </font></span><span style="color: rgb(0, 0, 0);">&END COORD</span></div><div><span style="background-color: white;"><font color="#000000"> &CELL</font></span></div><div><span style="background-color: white;"><font color="#000000"> PERIODIC XYZ</font></span></div><div><span style="background-color: white;"><font color="#000000"> ...</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END CELL</font></span></div><div><span style="background-color: white;"><font color="#000000"> &END SUBSYS</font></span></div><div><span style="background-color: white;"><font color="#000000">&END FORCE_EVAL</font></span></div></div></div><div><br /></div><div>Thank you so much for any guidance you can give! I have been stuck on this for quite some time now.</div><div><br /></div><div>Best,</div><div>Sam</div>
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