<div dir="ltr">Hello all,<div><br></div><div>I am attempting to do a vibrational analysis calculation on a benzene crystal. When I run the vibrational analysis calculation I receive the error:</div><div><br></div><div><div> Trying to move RESTART to RESTART.bak-1.</div><div> rename returned status:           -1</div><div> Problem moving file</div></div><div><br></div><div>after the section of the output file </div><div><br></div><div><br></div><div><div> REPLICA| layout of the replica grid, number of groups                       456</div><div> REPLICA| layout of the replica grid, size of each group                       1</div><div> REPLICA| MPI process to grid (group,rank) correspondence:</div><div>  (   0 :    0,   0)  (   1 :    1,   0)  (   2 :    2,   0)  (   3 :    3,   0)</div><div>  (   4 :    4,   0)  (   5 :    5,   0)  (   6 :    6,   0)  (   7 :    7,   0)</div></div><div>etc. etc. </div><div><br></div><div><br></div><div>Here is my input file:</div><div><div><br></div><div>&GLOBAL</div><div>  PRINT_LEVEL                      LOW</div><div> </div><div># PROJECT_NAME<span style="white-space:pre">                                        </span>   Mutant</div><div>  PROJECT_NAME                          BNZ_NMA_p3</div><div>  PROGRAM_NAME                          CP2K</div><div>  RUN_TYPE                         VIBRATIONAL_ANALYSIS</div><div>  #WALLTIME                         252000 </div><div>&END GLOBAL</div><div><br></div><div>  &VIBRATIONAL_ANALYSIS</div><div>     FULLY_PERIODIC T</div><div>  &END VIBRATIONAL_ANALYSIS</div><div><br></div><div>&FORCE_EVAL</div><div>  STRESS_TENSOR<span style="white-space:pre">                  </span>   NUMERICAL</div><div>  METHOD                           QS</div><div>  &DFT</div><div>    BASIS_SET_FILE_NAME            ./GTH_BASIS_SETS</div><div>    POTENTIAL_FILE_NAME            ./POTENTIAL_DCACP_BLYP</div><div>    CHARGE                         0</div><div>    LSD<span style="white-space:pre">                         </span>   F</div><div>    &SCF</div><div>      MAX_SCF                      50</div><div>      EPS_SCF                      1.0E-8</div><div>      SCF_GUESS                    ATOMIC</div><div>      &OUTER_SCF</div><div>        EPS_SCF                    1.0E-8</div><div>        MAX_SCF                    10</div><div>      &END OUTER_SCF</div><div>      &OT</div><div>        PRECONDITIONER             FULL_ALL</div><div>        MINIMIZER                  CG</div><div>        N_DIIS                     7</div><div>      &END OT</div><div>      &PRINT</div><div>        &RESTART</div><div>          ADD_LAST                 NUMERIC </div><div>          &EACH </div><div>            MD                     1</div><div>          &END EACH</div><div>          FILENAME                 =RESTART</div><div>        &END RESTART</div><div>        &RESTART_HISTORY           OFF</div><div>        &END RESTART_HISTORY</div><div>      &END PRINT</div><div>    &END SCF</div><div>    &QS</div><div>      EPS_DEFAULT                  1.0E-10</div><div>      EXTRAPOLATION                ASPC</div><div>      EXTRAPOLATION_ORDER          2</div><div>    &END QS</div><div>    &MGRID</div><div>      CUTOFF                       280</div><div>      COMMENSURATE</div><div>    &END MGRID</div><div>    &POISSON</div><div>      POISSON_SOLVER               PERIODIC</div><div>      PERIODIC                     XYZ</div><div>    &END POISSON</div><div>    &XC</div><div>      &VDW_POTENTIAL</div><div><span style="white-space:pre"> </span>POTENTIAL_TYPE<span style="white-space:pre">               </span>  PAIR_POTENTIAL</div><div><span style="white-space:pre">     </span>&PAIR_POTENTIAL</div><div><span style="white-space:pre">   </span>  TYPE<span style="white-space:pre">                      </span> DFTD3</div><div><span style="white-space:pre">        </span>  REFERENCE_FUNCTIONAL   PBE</div><div><span style="white-space:pre">        </span>PARAMETER_FILE_NAME <span style="white-space:pre"> </span> ./dftd3.dat</div><div><span style="white-space:pre">  </span>&END PAIR_POTENTIAL</div><div>      &END VDW_POTENTIAL</div><div>      &XC_GRID</div><div>        XC_SMOOTH_RHO              NN10</div><div>        XC_DERIV                   NN10_SMOOTH</div><div>      &END XC_GRID</div><div>      &XC_FUNCTIONAL             PBE</div><div>      &END XC_FUNCTIONAL</div><div>    &END XC</div><div>  &END DFT</div><div><br></div><div>  &SUBSYS</div><div>    &CELL</div><div>      ABC                          4.851   11.085   8.281 #p3</div><div>      ANGLES       89.54 97.82 92.0</div><div>      #ABC                          9.362 7.264  6.6 #p1</div><div>      #ABC                          5.590   11.227    7.386 #p3</div><div>      PERIODIC                     XYZ</div><div>    &END CELL</div><div>    &TOPOLOGY</div><div>      COORD_FILE_NAME              ./benzene_p3_4.pdb</div><div>      COORD_FILE_FORMAT            PDB</div><div>      MOL_CHECK                    T</div><div>    &END TOPOLOGY</div><div>    @INCLUDE<span style="white-space:pre">             </span>          ./KIND_BASIS_POTENTIAL.inc  </div><div>  &END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div>&EXT_RESTART</div><div> RESTART_FILE_NAME                geoopt.restart</div><div>  RESTART_DEFAULT                  T</div><div>  RESTART_POS                      T</div><div>  RESTART_QMMM                     F</div><div>  RESTART_CELL                     T</div><div>  RESTART_VEL                      F</div><div>  RESTART_CONSTRAINT               F</div><div>  RESTART_METADYNAMICS<span style="white-space:pre">              </span>   F</div><div>&END EXT_RESTART</div></div><div><br></div><div><br></div><div>IS anyone familiar with this error or see a problem with the input file? Thank you for your help!</div><div><br></div><div>Best,</div><div><br></div><div>Natalie</div><div><br></div></div>