<div dir="ltr">Hi,<div><br></div><div>the message says there is problem moving a file.</div><div><br></div><div>Try removing the lines in your input where you call your restart file exactly RESTART </div><div>&PRINT<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><br></div><div>It may be that all the replicas are trying to write to / move the same file and this is causing a problem with a locked file. Also check you have disk space / can write to the directory you are running in.</div><div><br></div><div>And, please remove the STRESS_TENSOR NUMERIC line. That can never do anything good.</div><div><br></div><div>Matt</div><br>On Wednesday, August 30, 2017 at 9:50:20 PM UTC+1, Natalie Schieber wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><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></blockquote></div></div>