<div>Dear Satchith,</div><div>I guess the culprit is the COORD-section. Remove it and use</div><div>&TOPOLOGY</div><div> COORD_FILE_NAME water.xyz</div><div>&END</div><div>instead. The parser expects the coordinates directly without the header of the XYZ-file here.</div><div>Otherwise, please always include the actual output file or error message.</div><div>Best,</div><div>Frederick</div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Satchith PS schrieb am Donnerstag, 18. Dezember 2025 um 14:32:40 UTC+1:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hey all!<br><br>I'm a student starting to learn CP2K software. I don't have much background in molecular dynamics simulation, have just started. From what I understood so far, I created an input file "water_AIMD.inp" and a separate coordinate file "<a href="http://water.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=http://water.xyz&source=gmail&ust=1766165466443000&usg=AOvVaw1hzHjv1ou0bqMMb4s9qxOB">water.xyz</a>" as follows. They run but end abruptly.
Can anyone please find any mistakes in these files and help me?<br><br><u><b>Input file:<br></b></u><br>@SET PROJECT water_AIMD<br>@SET STEPS 20000<br>@SET TIMESTEP 0.5<br>@SET TEMP 300<br><br>&GLOBAL<br> PROJECT ${PROJECT}<br> RUN_TYPE MD<br> PRINT_LEVEL LOW<br>&END GLOBAL<br><br><br>&FORCE_EVAL<br> METHOD QS<br><br> &DFT<br> BASIS_SET_FILE_NAME/BASIS_MOLOPT<br> POTENTIAL_FILE_NAME/GTH_POTENTIALS<br><br> &MGRID<br> CUTOFF 400<br> REL_CUTOFF 50<br> &END MGRID<br><br> &SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-6<br> MAX_SCF 50<br> &OT<br> MINIMIZER DIIS<br> PRECONDITIONER FULL_SINGLE_INVERSE<br> &END OT<br> &END SCF<br><br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br><br><br> &SUBSYS<br> &CELL<br> ABC 9.86 9.86 9.86<br> PERIODIC XYZ<br> &END CELL<br><br> &COORD<br> @INCLUDE <a href="http://water.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=http://water.xyz&source=gmail&ust=1766165466443000&usg=AOvVaw1hzHjv1ou0bqMMb4s9qxOB">water.xyz</a><br> &END COORD<br><br> &KIND O<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE<br> &END KIND<br><br> &KIND H<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br><br><br>&MOTION<br> &MD<br> ENSEMBLE NVT<br> STEPS ${STEPS}<br> TIMESTEP ${TIMESTEP}<br> TEMPERATURE ${TEMP}<br><br> &THERMOSTAT<br> TYPE NOSE<br> &NOSE<br> LENGTH 3<br> TIMECON 1000<br> &END NOSE<br> &END THERMOSTAT<br> &END MD<br><br> &PRINT<br> &TRAJECTORY<br> FORMAT XYZ<br> &EACH<br> MD 10<br> &END EACH<br> &END TRAJECTORY<br><br> &VELOCITIES<br> &EACH<br> MD 10<br> &END EACH<br> &END VELOCITIES<br><br> &RESTART<br> FILENAME ${PROJECT}<br> ADD_LAST NUMERIC<br> &EACH<br> MD 200<br> &END EACH<br> &END RESTART<br> &END PRINT<br>&END MOTION<br><br><u><b>Coordinate file :<br></b></u><br>96<br>32 water molecules, cubic box ~9.86 A<br><br>O 1.000000 1.000000 1.000000<br>H 1.957200 1.000000 1.000000<br>H 0.760000 1.926627 1.000000<br><br>O 3.000000 1.000000 1.000000<br>H 3.957200 1.000000 1.000000<br>H 2.760000 1.926627 1.000000<br><br>O 5.000000 1.000000 1.000000<br>H 5.957200 1.000000 1.000000<br>H 4.760000 1.926627 1.000000<br><br>O 7.000000 1.000000 1.000000<br>H 7.957200 1.000000 1.000000<br>H 6.760000 1.926627 1.000000<br><br>O 1.000000 3.000000 1.000000<br>H 1.957200 3.000000 1.000000<br>H 0.760000 3.926627 1.000000<br><br>O 3.000000 3.000000 1.000000<br>H 3.957200 3.000000 1.000000<br>H 2.760000 3.926627 1.000000<br><br>O 5.000000 3.000000 1.000000<br>H 5.957200 3.000000 1.000000<br>H 4.760000 3.926627 1.000000<br><br>O 7.000000 3.000000 1.000000<br>H 7.957200 3.000000 1.000000<br>H 6.760000 3.926627 1.000000<br><br>O 1.000000 5.000000 1.000000<br>H 1.957200 5.000000 1.000000<br>H 0.760000 5.926627 1.000000<br><br>O 3.000000 5.000000 1.000000<br>H 3.957200 5.000000 1.000000<br>H 2.760000 5.926627 1.000000<br><br>O 5.000000 5.000000 1.000000<br>H 5.957200 5.000000 1.000000<br>H 4.760000 5.926627 1.000000<br><br>O 7.000000 5.000000 1.000000<br>H 7.957200 5.000000 1.000000<br>H 6.760000 5.926627 1.000000<br><br>O 1.000000 7.000000 1.000000<br>H 1.957200 7.000000 1.000000<br>H 0.760000 7.926627 1.000000<br><br>O 3.000000 7.000000 1.000000<br>H 3.957200 7.000000 1.000000<br>H 2.760000 7.926627 1.000000<br><br>O 5.000000 7.000000 1.000000<br>H 5.957200 7.000000 1.000000<br>H 4.760000 7.926627 1.000000<br><br>O 7.000000 7.000000 1.000000<br>H 7.957200 7.000000 1.000000<br>H 6.760000 7.926627 1.000000<br><br><br>O 1.000000 1.000000 5.000000<br>H 1.957200 1.000000 5.000000<br>H 0.760000 1.926627 5.000000<br><br>O 3.000000 1.000000 5.000000<br>H 3.957200 1.000000 5.000000<br>H 2.760000 1.926627 5.000000<br><br>O 5.000000 1.000000 5.000000<br>H 5.957200 1.000000 5.000000<br>H 4.760000 1.926627 5.000000<br><br>O 7.000000 1.000000 5.000000<br>H 7.957200 1.000000 5.000000<br>H 6.760000 1.926627 5.000000<br><br>O 1.000000 3.000000 5.000000<br>H 1.957200 3.000000 5.000000<br>H 0.760000 3.926627 5.000000<br><br>O 3.000000 3.000000 5.000000<br>H 3.957200 3.000000 5.000000<br>H 2.760000 3.926627 5.000000<br><br>O 5.000000 3.000000 5.000000<br>H 5.957200 3.000000 5.000000<br>H 4.760000 3.926627 5.000000<br><br>O 7.000000 3.000000 5.000000<br>H 7.957200 3.000000 5.000000<br>H 6.760000 3.926627 5.000000<br><br>O 1.000000 5.000000 5.000000<br>H 1.957200 5.000000 5.000000<br>H 0.760000 5.926627 5.000000<br><br>O 3.000000 5.000000 5.000000<br>H 3.957200 5.000000 5.000000<br>H 2.760000 5.926627 5.000000<br><br>O 5.000000 5.000000 5.000000<br>H 5.957200 5.000000 5.000000<br>H 4.760000 5.926627 5.000000<br><br>O 7.000000 5.000000 5.000000<br>H 7.957200 5.000000 5.000000<br>H 6.760000 5.926627 5.000000<br><br>O 1.000000 7.000000 5.000000<br>H 1.957200 7.000000 5.000000<br>H 0.760000 7.926627 5.000000<br><br>O 3.000000 7.000000 5.000000<br>H 3.957200 7.000000 5.000000<br>H 2.760000 7.926627 5.000000<br><br>O 5.000000 7.000000 5.000000<br>H 5.957200 7.000000 5.000000<br>H 4.760000 7.926627 5.000000<br><br>O 7.000000 7.000000 5.000000<br>H 7.957200 7.000000 5.000000<br>H 6.760000 7.926627 5.000000</blockquote></div>
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