Hello, Please help a new user of CP2K. I am trying to learn CP2K. When i try to execute H2O.inp given in tests directory of cp2k, the output file terminated after reading the contents of the input file. I am using a serial executable. Following is the input file. &FORCE_EVAL METHOD Quickstep &DFT &MGRID CUTOFF 280 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF SCF_GUESS ATOMIC EPS_SCF 3.0E-7 MAX_SCF 50 &DIAGONALIZATION ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD O 0.000000 0.000000 -0.065587 H 0.000000 -0.757136 0.520545 H 0.000000 0.757136 0.520545 &END COORD &KIND H BASIS_SET DZVP-GTH-BLYP POTENTIAL GTH-BLYP-q1 &END KIND &KIND O BASIS_SET DZVP-GTH-BLYP POTENTIAL GTH-BLYP-q6 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT H2O RUN_TYPE ENERGY_FORCE PRINT_LEVEL MEDIUM &END GLOBAL The output file is ---------------------------- SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 3.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF PW_GRID: Information for grid number 1 PW_GRID: Cutoff [a.u.] 140.0 PW_GRID: spherical cutoff: NO PW_GRID: Bounds 1 -27 26 Points: 54 PW_GRID: Bounds 2 -27 26 Points: 54 PW_GRID: Bounds 3 -27 26 Points: 54 PW_GRID: Volume element (a.u.^3) 0.5357E-02 Volume (a.u.^3) 843.5418 PW_GRID: Grid span FULLSPACE PW_GRID: Information for grid number 2 PW_GRID: Cutoff [a.u.] 46.7 PW_GRID: spherical cutoff: NO PW_GRID: Bounds 1 -15 14 Points: 30 PW_GRID: Bounds 2 -15 14 Points: 30 PW_GRID: Bounds 3 -15 14 Points: 30 PW_GRID: Volume element (a.u.^3) 0.3124E-01 Volume (a.u.^3) 843.5418 PW_GRID: Grid span FULLSPACE PW_GRID: Information for grid number 3 PW_GRID: Cutoff [a.u.] 15.6 PW_GRID: spherical cutoff: NO PW_GRID: Bounds 1 -9 8 Points: 18 PW_GRID: Bounds 2 -9 8 Points: 18 PW_GRID: Bounds 3 -9 8 Points: 18 PW_GRID: Volume element (a.u.^3) 0.1446 Volume (a.u.^3) 843.5418 PW_GRID: Grid span FULLSPACE PW_GRID: Information for grid number 4 PW_GRID: Cutoff [a.u.] 5.2 PW_GRID: spherical cutoff: NO PW_GRID: Bounds 1 -4 4 Points: 9 PW_GRID: Bounds 2 -4 4 Points: 9 PW_GRID: Bounds 3 -4 4 Points: 9 PW_GRID: Volume element (a.u.^3) 1.157 Volume (a.u.^3) 843.5418 PW_GRID: Grid span FULLSPACE RS_GRID: Information for grid number 1 RS_GRID: Bounds 1 -27 26 Points: 54 RS_GRID: Bounds 2 -27 26 Points: 54 RS_GRID: Bounds 3 -27 26 Points: 54 RS_GRID: Information for grid number 2 RS_GRID: Bounds 1 -15 14 Points: 30 RS_GRID: Bounds 2 -15 14 Points: 30 RS_GRID: Bounds 3 -15 14 Points: 30 RS_GRID: Information for grid number 3 RS_GRID: Bounds 1 -9 8 Points: 18 RS_GRID: Bounds 2 -9 8 Points: 18 RS_GRID: Bounds 3 -9 8 Points: 18 RS_GRID: Information for grid number 4 RS_GRID: Bounds 1 -4 4 Points: 9 RS_GRID: Bounds 2 -4 4 Points: 9 RS_GRID: Bounds 3 -4 4 Points: 9 2D_CM| distribution_2d cost model info 2D_CM| molecular_distribution NO 2D_CM| account for symmetry YES 2D_CM| cost model BLOCK SURFACE 2D_MC| Monte Carlo annealing to optimize the distribution_2d 2D_MC| Number of moves 400000 2D_MC| Number of annealing cycles 10 2D_MC| Number of reduction steps per cycle 5 2D_MC| Reduction factor per step 0.8000000000 2D_MC| Termination tolerance 0.0200000000 2D_MC| Maximum temperature 0.5000000000 2D_MC| Swap probability 0.9000000000 2D_MC| Number of processor rows 1 2D_MC| Number of processor cols 1 2D_MC| Number of elements 3 2D_MC| What do we minimize SMALLEST MAXIMUM 2D_MC| Cost of optimal distribution 374 2D_MC| Cost of found distribution 374 2D_MC| Difference in percent 0 DISTRIBUTION OF THE PARTICLES (ROWS) Process row Number of particles Number of matrix rows 0 3 -1 Sum 3 -1 DISTRIBUTION OF THE PARTICLES (COLUMNS) Process col Number of particles Number of matrix columns 0 3 -1 Sum 3 -1 DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 155 Total number of matrix elements: 9763 Average number of particle pairs: 155 Maximum number of particle pairs: 155 Average number of matrix element: 9763 Maximum number of matrix elements: 9763 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 6 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 6 Maximum number of blocks per CPU: 6 Average number of matrix elements per CPU: 374 Maximum number of matrix elements per CPU: 374 Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess Atomic guess: The first density matrix is obtained in terms of atomic orbitals and electronic configurations assigned to each atomic kind Guess for atomic kind: O Electronic structure Total number of core electrons 2.00 Total number of valence electrons 6.00 Total number of electrons 8.00 Multiplicity not specified S [ 2.00] 2.00 P 4.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 1.66618 -14.807077685535 2 2.18144 -14.856922221361 3 0.941861E-01 -15.651433198989 4 0.311542E-02 -15.652878316096 5 0.129713E-02 -15.652879617314 6 0.810331E-03 -15.652879783588 7 0.223809E-04 -15.652879889876 8 0.143180E-06 -15.652879889960 Energy components [Hartree] Total Energy :: -15.652879889960 Band Energy :: -2.992123709411 Kinetic Energy :: 11.832933160969 Core Energy :: -26.139880136201 XC Energy :: -3.155492704318 Coulomb Energy :: 13.642492950559 Total Pseudopotential Energy :: -38.007855496846 Local Pseudopotential Energy :: -39.320898599300 Nonlocal Pseudopotential Energy :: 1.313043102454 Confinement :: 0.350421996757 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -0.861204 -23.434552 2 0 0.000 0.744977 20.271849 1 1 4.000 -0.317429 -8.637681 2 1 0.000 0.561513 15.279549 Guess for atomic kind: H Electronic structure Total number of core electrons 0.00 Total number of valence electrons 1.00 Total number of electrons 1.00 Multiplicity not specified S 1.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.316896E-02 -0.422453501026 2 0.328845E-03 -0.422462494147 3 0.113312E-06 -0.422462591984 Energy components [Hartree] Total Energy :: -0.422462591984 Band Energy :: -0.193030813655 Kinetic Energy :: 0.475635387250 Core Energy :: -0.478998252516 XC Energy :: -0.248263936733 Coulomb Energy :: 0.304799597265 Total Pseudopotential Energy :: -0.972153085242 Local Pseudopotential Energy :: -0.972153085242 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.175194454757 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.193031 -5.252636 2 0 0.000 0.807984 21.986353 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 8 8.002 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Total electronic density (r-space): -7.9999999948 0.0000000052 Total core charge density (r-space): 8.0000000000 0.0000000000 Total charge density (r-space): 0.0000000052 Total charge density (g-space): 0.0000000052 1 P_Mix/Diag. 0.40E+00 0.3 1.96524988 -17.0390500821 -1.70E+01 Total electronic density (r-space): -4.7999999969 3.2000000031 Total core charge density (r-space): 8.0000000000 0.0000000000 Total charge density (r-space): 3.2000000032 Total charge density (g-space): 3.2000000032 2 P_Mix/Diag. 0.40E+00 0.4 1.17914993 -13.5426292836 3.50E+00 Total electronic density (r-space): -2.8799999981 5.1200000019 Total core charge density (r-space): 8.0000000000 0.0000000000 Total charge density (r-space): 5.1200000019 Total charge density (g-space): 5.1200000019 3 P_Mix/Diag. 0.40E+00 0.4 0.70748996 -9.9067192962 3.64E+00 Total electronic density (r-space): -1.7279999989 6.2720000011 Total core charge density (r-space): 8.0000000000 0.0000000000 Total charge density (r-space): 6.2720000011 Total charge density (g-space): 6.2720000011 4 P_Mix/Diag. 0.40E+00 0.4 0.42449397 -7.1955092465 2.71E+00 Total electronic density (r-space): -1.0367999993 6.9632000007 Total core charge density (r-space): 8.0000000000 0.0000000000 Total charge density (r-space): 6.9632000007 Total charge density (g-space): 6.9632000007 5 P_Mix/Diag. 0.40E+00 0.4 0.25469638 -5.3903907002 1.81E+00 Total electronic density (r-space): -0.6220799996 7.3779200004 Total core charge density (r-space): 8.0000000000 0.0000000000 Total charge density (r-space): 7.3779200004 Total charge density (g-space): 7.3779200004 Aborted Could anyone help me please ? Thank you, Regards, Sandeep kumar reddy Molecular simulations lab, JNCASR