Hello,<div>are you restarting the calculation? The message would tend to suggest that something has gone very wrong with the geometry of your system. Check it carefully.</div><div>In your input the obvious problem is EPS_DEFAULT is much too large. Stick with the default or better 1.0E-12 as you use a more demanding functional.</div><div>Matt </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, 1 August 2023 at 09:04:17 UTC+1 Anmol wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Dear Cp2k community </div><div>i was running an NVT simulation for water after 3000 steps it is showing me the error</div><div>CP2K requires molecules to be contiguous and we have detected a non * * [ABORT] contiguous one!! In particular a molecule defined from index ( * * \___/ 4 ) to ( 41 ) contains other * * | molecules, not connected! Too late at this stage everything should * * O/| be already ordered! If you have not yet employed the REORDERING * * /| | keyword, please do so.It may help to fix this issue. * * / \ topology_generate_util.F:326 * how to resolve this below i have attached input file ############## !Specify Run Type and Print level &GLOBAL PROJECT water RUN_TYPE MD PRINT_LEVEL MEDIUM &END GLOBAL !Force avail section &FORCE_EVAL METHOD Quickstep !STRESS_TENSOR ANALYTICAL &PRINT &FORCES ON &END FORCES &END PRINT &DFT BASIS_SET_FILE_NAME GTH_BASIS_SET POTENTIAL_FILE_NAME POTENTIAL CHARGE 0 MULTIPLICITY 1 &XC &XC_FUNCTIONAL &MGGA_XC_B97M_V &END MGGA_XC_B97M_V &END XC_FUNCTIONAL &VDW_POTENTIAL &NON_LOCAL TYPE RVV10 &END NON_LOCAL &END VDW_POTENTIAL &END XC &QS EPS_DEFAULT 1.0E-07 &END QS &MGRID CUTOFF 400 NGRIDS 4 REL_CUTOFF 70 &END MGRID &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-07 MAX_SCF 20 &OT ON MINIMIZER DIIS PRECONDITIONER FULL_ALL &END OT &OUTER_SCF MAX_SCF 100 &END OUTER_SCF &END SCF &END &SUBSYS &CELL ABC [angstrom] 10.00 10.00 10.00 &END CELL &TOPOLOGY COORD_FILE_NAME new_water.pdb COORD_FILE_FORMAT PDB &END &KIND H BASIS_SET TZV2P-GTH-q1 POTENTIAL GTH-BLYP-q1 &END KIND &KIND O BASIS_SET TZV2P-GTH-q6 POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL &MOTION &GEO_OPT OPTIMIZER LBFGS MAX_ITER 100 MAX_FORCE 1.0E-03 RMS_DR 1.0E-03 RMS_FORCE 1.0E-03 MAX_DR 1.0E-03 &LBFGS &END &END &MD ENSEMBLE NVT TEMPERATURE [K] 300 TIMESTEP [fs] 0.5 STEPS 30000 &THERMOSTAT REGION MASSIVE TYPE GLE &GLE NDIM 5 A_SCALE [ps^-1] 1.00 A_LIST 1.859575861256e+2 2.726385349840e-1 1.152610045461e+1 -3.641457826260e+1 2.317337581602e+2 A_LIST -2.780952471206e-1 8.595159180871e-5 7.218904801765e-1 -1.984453934386e-1 4.240925758342e-1 A_LIST -1.482580813121e+1 -7.218904801765e-1 1.359090212128e+0 5.149889628035e+0 -9.994926845099e+0 A_LIST -1.037218912688e+1 1.984453934386e-1 -5.149889628035e+0 2.666191089117e+1 1.150771549531e+1 A_LIST 2.180134636042e+2 -4.240925758342e-1 9.994926845099e+0 -1.150771549531e+1 3.095839456559e+2 &END GLE &END THERMOSTAT &END &PRINT &TRAJECTORY ADD_LAST NUMERIC FORMAT XYZ &EACH MD 1 &END EACH &END TRAJECTORY &RESTART ADD_LAST NUMERIC &EACH MD 1 &END EACH &END RESTART &RESTART_HISTORY ON &END &FORCES FILENAME forces_nvt &EACH MD 1 &END EACH &END FORCES &STRESS FILENAME stress_nvt &EACH MD 1 &END EACH &END STRESS &END PRINT &END #####################</div><div> </div><div> </div><div> </div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ab57f4cb-0c35-40f1-b6af-be7f1a43b6c3n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ab57f4cb-0c35-40f1-b6af-be7f1a43b6c3n%40googlegroups.com</a>.