<div dir="ltr">Hi CP2K develpers,<div> </div><div>I'm running some IT-NEB caluclation, and there were no problem with 16 replica, but using 32 replica come out a strange problem, only for the replica 23 the .out file of SCF iteration is empty, but there isn't an errror message, the porgram stay still until the wall time without make any step. The xyz file is ok and the replica23 is called in the input file,</div><div>it is also recogized in the recap file, but no SCF optimization is performed.</div><div>For the other 31 replica the SCF iteration convrege quickly like the 16 replica calculation.</div><div>How can I fix it?</div><div>Best, </div><div>Matteo</div><div><br></div><div><br></div><div><div>&GLOBAL</div><div> PROJECT GP_Cluster_BAND</div><div> RUN_TYPE BAND</div><div> PRINT_LEVEL LOW</div><div> WALLTIME 42500</div><div>&END GLOBAL</div><div> </div><div> &FORCE_EVAL</div><div> METHOD QS</div><div> @INCLUDE ./force_eval_qm.inc</div><div> </div><div> &SUBSYS</div><div> &CELL</div><div> ABC [angstrom] 26.000 26.000 26.000</div><div> PERIODIC NONE</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_NAME ./New/replica0.xyz</div><div> COORDINATE XYZ</div><div> &CENTER_COORDINATES</div><div> &END</div><div> &END TOPOLOGY</div></div><div><div> &KIND O<br></div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND C</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND N</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q5</div><div> &END KIND</div><div> &KIND H</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q1</div><div> &END KIND</div><div> &KIND Cl</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q7</div><div> &END KIND</div><div> &COLVAR</div><div> &DISTANCE_FUNCTION</div><div> ATOMS 10 7 223 7</div><div> COEFFICIENT -1.0</div><div> PBC FALSE</div><div> &END</div><div> &PRINT</div><div> &PROGRAM_RUN_INFO</div><div> &END</div><div> &END PRINT</div><div> &END COLVAR</div><div> &END SUBSYS</div><div> &END COLVAR</div><div> &END SUBSYS</div></div><div>&MOTION<br></div><div><div> &BAND</div><div> NPROC_REP 16</div><div> BAND_TYPE IT-NEB</div><div> NUMBER_OF_REPLICA 32</div><div> &OPTIMIZE_BAND</div><div> &DIIS</div><div> MAX_STEPS 300</div><div> MAX_SD_STEPS 7</div><div> N_DIIS 7</div><div> NO_LS .TRUE.</div><div> &END</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica0.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica1.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica2.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica3.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica4.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica5.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica6.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica7.xyz</div><div> &END</div><div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica8.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica9.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica10.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica11.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica12.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica13.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica14.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica15.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica16.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica17.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica18.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica19.xyz</div><div> &END</div></div></div><div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica20.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica21.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica22.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica23.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica24.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica25.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica26.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica27.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica28.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica29.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica30.xyz</div><div> &END</div><div> &REPLICA</div><div> COORD_FILE_NAME ./New/replica31.xyz</div><div> &END</div><div> &PROGRAM_RUN_INFO</div><div> &END</div><div> &CONVERGENCE_INFO</div><div> &END</div></div><div><div>&END BAND</div><div> &CONSTRAINT</div><div> &FIXED_ATOMS</div><div> @INCLUDE ./Constraint.inc</div><div> &END FIXED_ATOMS</div><div> &END CONSTRAINT</div><div> &PRINT</div><div> &STRUCTURE_DATA</div><div> DISTANCE 10 7</div><div> DISTANCE 223 7</div><div> FILENAME ./DISTANCE.dat</div><div> COMMON_ITERATION_LEVELS 3</div><div> &END STRUCTURE_DATA</div><div> &RESTART ON</div><div> &EACH</div><div> BAND 1</div><div> &END</div><div> ADD_LAST NUMERIC</div><div> BACKUP_COPIES 2</div><div> &END</div><div> &END PRINT</div><div>&END MOTION</div></div><div><br></div><div><br></div><div><br></div><div><br></div></div>