<div dir="ltr"> Hello, I was doing exercise on CP2K.org site but following error message was generated ....Does anyone have idea about this error? FYI, I attach input file that I used.Thanks, [tlee8@crcfe02 EXERCISE_6.1]$ cp2k.popt mybasis.inp DBCSR| Multiplication driver SMM DBCSR| Multiplication stack size 1000 DBCSR| Multiplication size stacks 0 DBCSR| Use subcommunicators T DBCSR| Use MPI combined types F DBCSR| Use MPI memory allocation T DBCSR| Use Communication thread T DBCSR| Communication thread load 100 **** **** ****** ** PROGRAM STARTED AT 2014-10-29 09:32:50.518 ***** ** *** *** ** PROGRAM STARTED ON crcfe02.crc.nd.edu ** **** ****** PROGRAM STARTED BY tlee8 ***** ** ** ** ** PROGRAM PROCESS ID 52535 **** ** ******* ** PROGRAM STARTED IN /pscratch/tlee8/CP2K_TUTORIAL/EXERCIS E-ETHZ/LECTURE6/EXERCISE_6.1 CP2K| version string: CP2K version 2.4.0 CP2K| source code revision number: 12993 CP2K| is freely available from http://www.cp2k.org/ CP2K| Program compiled at Mon Oct 28 11:01:26 EDT 2013 CP2K| Program compiled on opteron.crc.nd.edu CP2K| Program compiled for Linux-x86-64-intel CP2K| Input file name mybasis.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Geminal file name BASIS_GEMINAL GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H-mybasis GLOBAL| Preferred FFT library FFTW3 GLOBAL| Run type ENERGY GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level MEDIUM GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 264498560 264498560 264498560 264498560 MEMORY| MemFree 150235840 150235840 150235840 150235840 MEMORY| Buffers 409384 409384 409384 409384 MEMORY| Cached 105928768 105928768 105928768 105928768 MEMORY| Slab 3076572 3076572 3076572 3076572 MEMORY| SReclaimable 2805852 2805852 2805852 2805852 MEMORY| MemLikelyFree 259379844 259379844 259379844 259379844 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL| Volume [angstrom^3]: 1000.000 CELL| Vector a [angstrom]: 10.000 0.000 0.000 |a| = 10.000 CELL| Vector b [angstrom]: 0.000 10.000 0.000 |b| = 10.000 CELL| Vector c [angstrom]: 0.000 0.000 10.000 |c| = 10.000 CELL| Angle (b,c), alpha [degree]: 90.000 CELL| Angle (a,c), beta [degree]: 90.000 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Orthorhombic: YES CELL_REF| Volume [angstrom^3]: 1000.000 CELL_REF| Vector a [angstrom 10.000 0.000 0.000 |a| = 10.000 CELL_REF| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000 CELL_REF| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000 CELL_REF| Angle (b,c), alpha [degree]: 90.000 CELL_REF| Angle (a,c), beta [degree]: 90.000 CELL_REF| Angle (a,b), gamma [degree]: 90.000 CELL_REF| Orthorhombic: YES CELL_TOP| Volume [angstrom^3]: 1000.000 CELL_TOP| Vector a [angstrom 10.000 0.000 0.000 |a| = 10.000 CELL_TOP| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000 CELL_TOP| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000 CELL_TOP| Angle (b,c), alpha [degree]: 90.000 CELL_TOP| Angle (a,c), beta [degree]: 90.000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000 CELL_TOP| Orthorhombic: YES GENERATE| WARNING:: No connections detected for Hydrogen - Atom Nr: 1 ! GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K Developers Group (2000 - 2013) ** ** ** ******************************************************************************* DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS DFT| Multiplicity 2 DFT| Number of spin states 2 DFT| Charge 0 DFT| Self-interaction correction (SIC) NO DFT| Cutoffs: density 1.000000E-10 DFT| gradient 1.000000E-10 DFT| tau 1.000000E-10 DFT| cutoff_smoothing_range 0.000000E+00 DFT| XC density smoothing NONE DFT| XC derivatives PW FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED. QS| Method: GAPW QS| Density plane wave grid type NON-SPHERICAL FULLSPACE QS| Number of grid levels: 4 QS| Density cutoff [a.u.]: 140.0 QS| Multi grid cutoff [a.u.]: 1) grid level 140.0 QS| 2) grid level 46.7 QS| 3) grid level 15.6 QS| 4) grid level 5.2 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 20.0 QS| Consistent realspace mapping and integration QS| Interaction thresholds: eps_pgf_orb: 1.0E-05 QS| eps_filter_matrix: 0.0E+00 QS| eps_core_charge: 1.0E-12 QS| eps_rho_gspace: 1.0E-10 QS| eps_rho_rspace: 1.0E-10 QS| eps_gvg_rspace: 1.0E-05 QS| eps_ppl: 1.0E-02 QS| eps_ppnl: 1.0E-07 QS| GAPW| eps_fit: 1.0E-04 QS| GAPW| eps_iso: 1.0E-12 QS| GAPW| eps_svd: 1.0E-08 QS| GAPW| eps_cpc: 1.0E-10 QS| GAPW| atom-r-grid: quadrature: GC_LOG QS| GAPW| atom-s-grid: max l : 0 QS| GAPW| max_l_rho0 : 2 QS| GAPW| At least one kind is NOT PAW, i.e. it has only soft AO QS| GAPW| The NOT PAW atoms are treated fully GPW ATOMIC KIND INFORMATION 1. Atomic kind: H Number of atoms: 1 Orbital Basis Set Number of orbital shell sets: 2 Number of orbital shells: 2 Number of primitive Cartesian functions: 2 Number of Cartesian basis functions: 2 Number of spherical basis functions: 2 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 0.350000 0.324311 2 1 1s 0.600000 0.485874 Potential information for ALL Description: All-electron potential Krack, Parrinello, PCCP 2, 2105 (2000) Gaussian exponent of the core charge distribution: 12.500000 Electronic configuration (s p d ...): 1 0 0 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 1 - Shell sets: 2 - Shells: 2 - Primitive Cartesian functions: 2 - Cartesian basis functions: 2 - Spherical basis functions: 2 Maximum angular momentum of the orbital basis functions: 0 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 H 1 5.000000 5.000000 5.000000 1.00 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 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 -54 53 Points: 108 PW_GRID: Bounds 2 -54 53 Points: 108 PW_GRID: Bounds 3 -54 53 Points: 108 PW_GRID: Volume element (a.u.^3) 0.5357E-02 Volume (a.u.^3) 6748.3346 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 -30 29 Points: 60 PW_GRID: Bounds 2 -30 29 Points: 60 PW_GRID: Bounds 3 -30 29 Points: 60 PW_GRID: Volume element (a.u.^3) 0.3124E-01 Volume (a.u.^3) 6748.3346 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 -18 17 Points: 36 PW_GRID: Bounds 2 -18 17 Points: 36 PW_GRID: Bounds 3 -18 17 Points: 36 PW_GRID: Volume element (a.u.^3) 0.1446 Volume (a.u.^3) 6748.3346 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 -10 9 Points: 20 PW_GRID: Bounds 2 -10 9 Points: 20 PW_GRID: Bounds 3 -10 9 Points: 20 PW_GRID: Volume element (a.u.^3) 0.8435 Volume (a.u.^3) 6748.3346 PW_GRID: Grid span FULLSPACE RS_GRID: Information for grid number 1 RS_GRID: Bounds 1 -54 53 Points: 108 RS_GRID: Bounds 2 -54 53 Points: 108 RS_GRID: Bounds 3 -54 53 Points: 108 RS_GRID: Information for grid number 2 RS_GRID: Bounds 1 -30 29 Points: 60 RS_GRID: Bounds 2 -30 29 Points: 60 RS_GRID: Bounds 3 -30 29 Points: 60 RS_GRID: Information for grid number 3 RS_GRID: Bounds 1 -18 17 Points: 36 RS_GRID: Bounds 2 -18 17 Points: 36 RS_GRID: Bounds 3 -18 17 Points: 36 RS_GRID: Information for grid number 4 RS_GRID: Bounds 1 -10 9 Points: 20 RS_GRID: Bounds 2 -10 9 Points: 20 RS_GRID: Bounds 3 -10 9 Points: 20 DISTRIBUTION OF THE PARTICLES (ROWS) Process row Number of particles Number of matrix rows 0 1 -1 Sum 1 -1 DISTRIBUTION OF THE PARTICLES (COLUMNS) Process col Number of particles Number of matrix columns 0 1 -1 Sum 1 -1 ***************************************************************************** *** 09:32:51 ERRORL2 in hfx_libint_wrapper:initialize_libint processor 0 *** *** :: err=-300 This CP2K executable has not been linked against the *** *** library libint, required for HFX. *** ***************************************************************************** ===== Routine Calling Stack ===== 3 hfx_create 2 quickstep_create_force_env 1 CP2K CP2K| This CP2K executable has not been linked against the library libint, required for HFX. CP2K| Abnormal program termination, stopped by process number 0 -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. --------------------------------------------------------------------------</div>