Hello,<div><br /></div><div>I am trying to loop over a set of frames and calculate the molecular dipoles. I am using reftraj to go over the frames, and the LOCALIZE method to calculate the molecular dipoles.</div><div><br /></div><div>I am running into an issue where it randomly freezes after computing a number of frames (sometimes 30, sometimes 80, sometimes 100). I am not sure why this is happening, and there is no error output. The calculation does not abort, it just freezes and won't continue. The freeze happens right before the fermi energy is printed and the LOCALIZE section is printed.</div><div><br /></div><div>I have also tried using the ASE cp2k calculator with cp2k_shell.psmp, but that had the same issue. The freezing does not occur when I do not calculate the dipoles, so the issue must be tied to that.</div><div><br /></div><div>Here is an example input script with relevant information included:</div><div><br /></div><div>&GLOBAL<br /> EXTENDED_FFT_LENGTHS T<br /> PROJECT cp2k<br /> RUN_TYPE MD<br />&END GLOBAL<br /><br />&MOTION<br /> &MD<br /> ENSEMBLE REFTRAJ<br /> STEPS 1000<br /> &REFTRAJ<br /> TRAJ_FILE_NAME input.xyz<br /> EVAL_ENERGY_FORCES T<br /> &END REFTRAJ<br /> &END MD<br />&END MOTION<br /> <br />&FORCE_EVAL<br /> METHOD Quickstep<br /> &DFT<br /> BASIS_SET_FILE_NAME BASIS_FILE<br /> POTENTIAL_FILE_NAME POTENTIAL_FILE<br /> &LOCALIZE<br /> &PRINT<br /> &MOLECULAR_DIPOLES<br /> PERIODIC T<br /> REF COM<br /> FILENAME ./dipoles/dipole<br /> &EACH<br /> QS_SCF 1<br /> &END EACH<br /> &END MOLECULAR_DIPOLES<br /> &END PRINT<br /> &END LOCALIZE<br /> &QS<br /> METHOD GPW<br /> EXTRAPOLATION PS<br /> EXTRAPOLATION_ORDER 3<br /> EPS_DEFAULT 1.0E-12<br /> &END QS<br /> &POISSON<br /> PERIODIC XYZ<br /> &END POISSON<br /> &SCF<br /> EPS_SCF 1.0E-6<br /> SCF_GUESS ATOMIC<br /> MAX_SCF 30<br /> &OT T<br /> MINIMIZER DIIS<br /> PRECONDITIONER FULL_SINGLE_INVERSE<br /> &END OT<br /> &OUTER_SCF<br /> TYPE NONE<br /> EPS_SCF 1.E-6<br /> MAX_SCF 10<br /> &END OUTER_SCF<br /> &END SCF<br /> &XC<br /> &XC_FUNCTIONAL<br /> ...<br /> &END XC_FUNCTIONAL<br /> &VDW_POTENTIAL<br /> ...<br /> &END VDW_POTENTIAL<br /> &END XC<br /> &LS_SCF<br /> MAX_SCF 50<br /> &END LS_SCF<br /> &MGRID<br /> CUTOFF 800<br /> &END MGRID<br /> &END DFT<br /> &SUBSYS<br /> &TOPOLOGY<br /> &GENERATE<br /> BONDLENGTH_MAX 1.15<br /> BONDLENGTH_MIN 0.85<br /> BONDPARM VDW<br /> CREATE_MOLECULES T<br /> &END GENERATE<br /> &MOL_SET<br /> &MOLECULE<br /> CONNECTIVITY GENERATE<br /> NMOL 215<br /> &END MOLECULE<br /> &END MOL_SET<br /> &END TOPOLOGY<br /> &KIND H<br /> ...<br /> &END KIND<br /> &KIND O<br /> ...<br /> &END KIND<br /> &COORD<br /> ...<br /> &END COORD<br /> &CELL<br /> PERIODIC XYZ<br /> ...<br /> &END CELL<br /> &END SUBSYS<br />&END FORCE_EVAL<br /></div><div><br /></div><div>Any help would be greatly appreciated! Thank you so much in advance!</div><div><br /></div><div>Best,</div><div>Sam</div>
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