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 "water.xyz" 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 water.xyz<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
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