<div dir="ltr">I can use this test input file and it works for me, does this one also work for you? Do you have the development or release version of CP2K? &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &SCRF EPS_OUT 80.0 LMAX 3 &SPHERE RADIUS [angstrom] 6.0 &CENTER ATOM_LIST 1 2 FIXED TRUE WEIGHT_TYPE UNIT &END &END &END &MGRID CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-8 &END QS &SCF EPS_SCF 1.0E-4 SCF_GUESS ATOMIC &END SCF &POISSON PERIODIC NONE POISSON_SOLVER MULTIPOLE &MULTIPOLE EWALD_PRECISION 0.00000001 RCUT 3.0 ANALYTICAL_GTERM &END &END &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 12.0 12.0 12.0 &END CELL &COORD O 6.000000 6.000000 6.000000 H 6.000000 5.250000 6.520000 H 6.000000 6.750000 6.520000 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT H2O-solv RUN_TYPE MD PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 2 TIMESTEP 0.1 TEMPERATURE 300.0 &END MD &END MOTION </div>