DBCSR| CPU Multiplication driver XSMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 DBCSR| Use multiplication densification T DBCSR| Multiplication size stacks 3 **** **** ****** ** PROGRAM STARTED AT 2021-10-09 15:12:13.541 ***** ** *** *** ** PROGRAM STARTED ON cn007 ** **** ****** PROGRAM STARTED BY Shamik ***** ** ** ** ** PROGRAM PROCESS ID 4982 **** ** ******* ** PROGRAM STARTED IN /home/Shamik/cp2k/water/test1/geopt/t est5/test4/new/test1/new/new CP2K| version string: CP2K version 7.1 CP2K| source code revision number: git:e635599 CP2K| cp2kflags: omp libint fftw3 libxc xsmm spglib CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Mon Dec 23 19:23:12 CET 2019 CP2K| Program compiled on pc9404 CP2K| Program compiled for Linux-x86-64-gfortran CP2K| Data directory path /home/krack/github/mkrack/cp2k/data CP2K| Input file name water.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name EMSL_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name ./water.xyz GLOBAL| Method name CP2K GLOBAL| Project name h2o GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type GEO_OPT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 6 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2630 v3 @ 2.40GHz GLOBAL| CPUID 1002 GLOBAL| Compiled for CPUID 0 HINT in environment.F:814 The compiler target flags (generic) used to build this binary cannot exploit all extensions of this CPU model (x86_avx2). Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file). MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 98571384 98571384 98571384 98571384 MEMORY| MemFree 93268936 93268936 93268936 93268936 MEMORY| Buffers 1468 1468 1468 1468 MEMORY| Cached 2893572 2893572 2893572 2893572 MEMORY| Slab 453872 453872 453872 453872 MEMORY| SReclaimable 80224 80224 80224 80224 MEMORY| MemLikelyFree 96244200 96244200 96244200 96244200 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2019) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 18 - Shells: 19 - Primitive Cartesian functions: 31 - Cartesian basis functions: 43 - Spherical basis functions: 41 Maximum angular momentum of the orbital basis functions: 2 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 -1.711800 1.170200 0.000000 8.00 15.9994 2 2 H 1 -0.751800 1.170200 0.000000 1.00 1.0079 3 2 H 1 -2.032300 2.075100 0.000000 1.00 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 200 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 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 BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: YES BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING GEOMETRY OPTIMIZATION *** *** BFGS *** ******************************************************************************* Number of electrons: 10 Number of occupied orbitals: 5 Number of molecular orbitals: 5 Number of orbital functions: 41 Number of independent orbital functions: 41 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.60E+00 5.4 0.47159470 -76.4041078110 -7.64E+01 2 P_Mix/Diag. 0.60E+00 2.9 0.18513408 -76.3974685359 6.64E-03 3 P_Mix/Diag. 0.60E+00 2.9 0.09812571 -76.4166536724 -1.92E-02 4 P_Mix/Diag. 0.60E+00 2.9 0.05156996 -76.4305677667 -1.39E-02 5 DIIS/Diag. 0.73E-01 2.9 0.01389861 -76.4378585637 -7.29E-03 6 DIIS/Diag. 0.50E-02 2.8 0.02199368 -76.4440209962 -6.16E-03 7 DIIS/Diag. 0.17E-01 2.8 0.01575142 -76.4438281611 1.93E-04 8 DIIS/Diag. 0.20E-02 2.8 0.00078402 -76.4440558773 -2.28E-04 9 DIIS/Diag. 0.11E-02 2.8 0.00028187 -76.4440565060 -6.29E-07 10 DIIS/Diag. 0.43E-05 2.8 0.00000118 -76.4440568113 -3.05E-07 11 DIIS/Diag. 0.14E-05 2.8 0.00000028 -76.4440568113 -7.79E-12 *** SCF run converged in 11 steps *** Electronic density on regular grids: -8.1275484955 1.8724515045 Core density on regular grids: 10.0000000000 -0.0000000000 Hard and soft densities (Lebedev): -37.0423777513 -35.1699258589 Total Rho_soft + Rho1_hard - Rho1_soft -10.0000003878 Total charge density (r-space): -0.0000003878 Total Rho_soft + Rho0_soft (g-space): -0.0000004145 Overlap energy of the core charge distribution: 0.00000010605924 Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -5.39472941165887 Hartree energy: 22.02686549757761 Exchange-correlation energy: -3.57751640032268 Hartree-Fock Exchange energy: -1.78281806253513 GAPW| Exc from hard and soft atomic rho1: -3.96265329673879 GAPW| local Eh = 1 center integrals: -8.02213709804047 Total energy: -76.44405681126644 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -76.444056811266961 -------- Informations at step = 0 ------------ Optimization Method = BFGS Total Energy = -76.4440568113 Used time = 38.166 --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 1 -------------------------- Number of electrons: 10 Number of occupied orbitals: 5 Number of molecular orbitals: 5 Number of orbital functions: 41 Number of independent orbital functions: 41 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.60E+00 2.6 0.03510221 -76.4432228492 -7.64E+01 2 P_Mix/Diag. 0.60E+00 2.8 0.01411902 -76.4439321208 -7.09E-04 3 DIIS/Diag. 0.18E-02 2.8 0.00569951 -76.4442260282 -2.94E-04 4 DIIS/Diag. 0.13E-02 2.8 0.00053433 -76.4444269241 -2.01E-04 5 DIIS/Diag. 0.63E-03 2.8 0.00027436 -76.4444274212 -4.97E-07 6 DIIS/Diag. 0.47E-03 2.8 0.00011665 -76.4444274659 -4.48E-08 7 DIIS/Diag. 0.19E-05 2.8 0.00000091 -76.4444275213 -5.53E-08 *** SCF run converged in 7 steps *** Electronic density on regular grids: -8.1299635322 1.8700364678 Core density on regular grids: 10.0000000000 -0.0000000000 Hard and soft densities (Lebedev): -37.1124661745 -35.2424293417 Total Rho_soft + Rho1_hard - Rho1_soft -10.0000003650 Total charge density (r-space): -0.0000003650 Total Rho_soft + Rho0_soft (g-space): -0.0000003887 Overlap energy of the core charge distribution: 0.00000009024518 Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -5.41045176009120 Hartree energy: 22.04455428969447 Exchange-correlation energy: -3.57669611142191 Hartree-Fock Exchange energy: -1.78202754745214 GAPW| Exc from hard and soft atomic rho1: -3.96090452206605 GAPW| local Eh = 1 center integrals: -8.02783381455739 Total energy: -76.44442752125637 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -76.444427521259186 -------- Informations at step = 1 ------------ Optimization Method = BFGS Total Energy = -76.4444275213 Real energy change = -0.0003707100 Predicted change in energy = -0.0007703007 Scaling factor = 0.0000000000 Step size = 0.0702628020 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 23.596 Convergence check : Max. step size = 0.0702628020 Conv. limit for step size = 0.0180000000 Convergence in step size = NO RMS step size = 0.0397258863 Conv. limit for RMS step = 0.0120000000 Convergence in RMS step = NO Max. gradient = 0.0042819470 Conv. limit for gradients = 0.0045000000 Conv. in gradients = YES RMS gradient = 0.0023872783 Conv. limit for RMS grad. = 0.0030000000 Conv. in RMS gradients = YES --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 2 -------------------------- Number of electrons: 10 Number of occupied orbitals: 5 Number of molecular orbitals: 5 Number of orbital functions: 41 Number of independent orbital functions: 41 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.60E+00 2.5 0.04846579 -76.4423754350 -7.64E+01 2 P_Mix/Diag. 0.60E+00 2.8 0.01949326 -76.4436752510 -1.30E-03 3 DIIS/Diag. 0.27E-02 2.8 0.00784897 -76.4442134152 -5.38E-04 4 DIIS/Diag. 0.18E-02 2.8 0.00072915 -76.4445813595 -3.68E-04 5 DIIS/Diag. 0.92E-03 2.8 0.00040117 -76.4445822968 -9.37E-07 6 DIIS/Diag. 0.67E-03 2.8 0.00016946 -76.4445823933 -9.66E-08 7 DIIS/Diag. 0.23E-05 2.8 0.00000112 -76.4445825037 -1.10E-07 8 DIIS/Diag. 0.13E-06 2.8 0.00000007 -76.4445825037 -4.12E-12 *** SCF run converged in 8 steps *** Electronic density on regular grids: -8.1292724155 1.8707275845 Core density on regular grids: 10.0000000000 -0.0000000000 Hard and soft densities (Lebedev): -37.0363639505 -35.1656359960 Total Rho_soft + Rho1_hard - Rho1_soft -10.0000003699 Total charge density (r-space): -0.0000003699 Total Rho_soft + Rho0_soft (g-space): -0.0000003947 Overlap energy of the core charge distribution: 0.00000009085435 Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -5.40944693800245 Hartree energy: 22.04151603271795 Exchange-correlation energy: -3.57608132686758 Hartree-Fock Exchange energy: -1.78202156275750 GAPW| Exc from hard and soft atomic rho1: -3.96138312395105 GAPW| local Eh = 1 center integrals: -8.02609753009860 Total energy: -76.44458250371220 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -76.444582503712226 -------- Informations at step = 2 ------------ Optimization Method = BFGS Total Energy = -76.4445825037 Real energy change = -0.0001549825 Predicted change in energy = -0.0001601546 Scaling factor = 0.0000000000 Step size = 0.0271072817 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 26.416 Convergence check : Max. step size = 0.0271072817 Conv. limit for step size = 0.0180000000 Convergence in step size = NO RMS step size = 0.0149252458 Conv. limit for RMS step = 0.0120000000 Convergence in RMS step = NO Max. gradient = 0.0007992311 Conv. limit for gradients = 0.0045000000 Conv. in gradients = YES RMS gradient = 0.0004473520 Conv. limit for RMS grad. = 0.0030000000 Conv. in RMS gradients = YES --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 3 -------------------------- Number of electrons: 10 Number of occupied orbitals: 5 Number of molecular orbitals: 5 Number of orbital functions: 41 Number of independent orbital functions: 41 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.60E+00 2.5 0.03712317 -76.4432711095 -7.64E+01 2 P_Mix/Diag. 0.60E+00 2.8 0.01486860 -76.4440449980 -7.74E-04 3 DIIS/Diag. 0.13E-02 2.8 0.00604973 -76.4443647774 -3.20E-04 4 DIIS/Diag. 0.13E-02 2.8 0.00047063 -76.4445829676 -2.18E-04 5 DIIS/Diag. 0.56E-03 2.8 0.00025321 -76.4445834247 -4.57E-07 6 DIIS/Diag. 0.46E-03 2.8 0.00011385 -76.4445834499 -2.53E-08 7 DIIS/Diag. 0.21E-05 2.8 0.00000093 -76.4445835053 -5.54E-08 *** SCF run converged in 7 steps *** Electronic density on regular grids: -8.1293547837 1.8706452163 Core density on regular grids: 10.0000000000 -0.0000000000 Hard and soft densities (Lebedev): -37.0245230156 -35.1538774308 Total Rho_soft + Rho1_hard - Rho1_soft -10.0000003684 Total charge density (r-space): -0.0000003684 Total Rho_soft + Rho0_soft (g-space): -0.0000003932 Overlap energy of the core charge distribution: 0.00000008898275 Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -5.41127834731214 Hartree energy: 22.04294246265731 Exchange-correlation energy: -3.57571824220919 Hartree-Fock Exchange energy: -1.78189970470533 GAPW| Exc from hard and soft atomic rho1: -3.96131558715138 GAPW| local Eh = 1 center integrals: -8.02624602993654 Total energy: -76.44458350528188 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -76.444583505285252 -------- Informations at step = 3 ------------ Optimization Method = BFGS Total Energy = -76.4445835053 Real energy change = -0.0000010016 Predicted change in energy = -0.0000008424 Scaling factor = 0.0000000000 Step size = 0.0010518622 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 23.617 Convergence check : Max. step size = 0.0010518622 Conv. limit for step size = 0.0180000000 Convergence in step size = YES RMS step size = 0.0004701897 Conv. limit for RMS step = 0.0120000000 Convergence in RMS step = YES Max. gradient = 0.0001566934 Conv. limit for gradients = 0.0045000000 Conv. in gradients = YES RMS gradient = 0.0000835944 Conv. limit for RMS grad. = 0.0030000000 Conv. in RMS gradients = YES --------------------------------------------------- ******************************************************************************* *** GEOMETRY OPTIMIZATION COMPLETED *** ******************************************************************************* Reevaluating energy at the minimum Number of electrons: 10 Number of occupied orbitals: 5 Number of molecular orbitals: 5 Number of orbital functions: 41 Number of independent orbital functions: 41 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.60E+00 2.6 0.02076281 -76.4441818591 -7.64E+01 2 P_Mix/Diag. 0.60E+00 2.8 0.00833677 -76.4444185118 -2.37E-04 3 DIIS/Diag. 0.10E-02 2.8 0.00336568 -76.4445164144 -9.79E-05 4 DIIS/Diag. 0.77E-03 2.8 0.00030801 -76.4445832979 -6.69E-05 5 DIIS/Diag. 0.37E-03 2.8 0.00016443 -76.4445834700 -1.72E-07 6 DIIS/Diag. 0.29E-03 2.8 0.00007149 -76.4445834844 -1.44E-08 7 DIIS/Diag. 0.10E-05 2.8 0.00000047 -76.4445835053 -2.09E-08 *** SCF run converged in 7 steps *** Electronic density on regular grids: -8.1293551612 1.8706448388 Core density on regular grids: 10.0000000000 -0.0000000000 Hard and soft densities (Lebedev): -37.0245313124 -35.1538861051 Total Rho_soft + Rho1_hard - Rho1_soft -10.0000003684 Total charge density (r-space): -0.0000003684 Total Rho_soft + Rho0_soft (g-space): -0.0000003932 Overlap energy of the core charge distribution: 0.00000008898275 Self energy of the core charge distribution: -75.73106814560732 Core Hamiltonian energy: -5.41127328990693 Hartree energy: 22.04293889056214 Exchange-correlation energy: -3.57571936418041 Hartree-Fock Exchange energy: -1.78189994261057 GAPW| Exc from hard and soft atomic rho1: -3.96131541153824 GAPW| local Eh = 1 center integrals: -8.02624633098605 Total energy: -76.44458350528464 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -76.444583505284641 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 5 x 9 19440 0.0% 100.0% 0.0% flops 23 x 5 x 9 24840 0.0% 100.0% 0.0% flops 9 x 5 x 23 24840 0.0% 100.0% 0.0% flops 23 x 5 x 23 31740 0.0% 100.0% 0.0% flops 23 x 9 x 5 99360 0.0% 100.0% 0.0% flops 9 x 23 x 5 99360 0.0% 100.0% 0.0% flops 9 x 9 x 5 116640 0.0% 100.0% 0.0% flops 23 x 23 x 5 253920 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 670.140000E+03 0.0% 100.0% 0.0% flops max/rank 670.140000E+03 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 342 0.0% 100.0% 0.0% number of processed stacks 276 0.0% 100.0% 0.0% average stack size 0.0 1.2 0.0 marketing flops 907.740000E+03 ------------------------------------------------------------------------------- # multiplications 54 max memory usage/rank 3.854119E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 0 MPI messages size (bytes): total size 0.000000E+00 min size 0.000000E+00 max size 0.000000E+00 average size 0.000000E+00 MPI breakdown and total messages size (bytes): size <= 128 0 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 0 0 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 3697 ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 7.1, the CP2K developers group (2019). CP2K is freely available from https://www.cp2k.org/ . Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://dx.doi.org/10.1002/9781118670712.ch8 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://dx.doi.org/10.1016/j.parco.2014.03.012 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. WIREs Comput Mol Sci., 4 (1), 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://dx.doi.org/10.1002/wcms.1159 Guidon, M; Hutter, J; VandeVondele, J. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009). Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets. https://dx.doi.org/10.1021/ct900494g Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J. JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008). Ab initio molecular dynamics using hybrid density functionals. https://dx.doi.org/10.1063/1.2931945 Frigo, M; Johnson, SG. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). The design and implementation of FFTW3. https://dx.doi.org/10.1109/JPROC.2004.840301 Kolafa, J. JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://dx.doi.org/10.1002/jcc.10385 Lippert, G; Hutter, J; Parrinello, M. THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999). The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations. https://dx.doi.org/10.1007/s002140050523 Krack, M; Parrinello, M. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000). All-electron ab-initio molecular dynamics. https://dx.doi.org/10.1039/b001167n Martyna, GJ; Tuckerman, ME. JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999). A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters. https://dx.doi.org/10.1063/1.477923 BECKE, AD. PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988). DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR. https://dx.doi.org/10.1103/PhysRevA.38.3098 LEE, CT; YANG, WT; PARR, RG. PHYSICAL REVIEW B, 37 (2), 785-789 (1988). DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY. https://dx.doi.org/10.1103/PhysRevB.37.785 VOSKO, SH; WILK, L; NUSAIR, M. CANADIAN JOURNAL OF PHYSICS, 58 (8), 1200-1211 (1980). ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR LOCAL SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS. https://dx.doi.org/10.1139/p80-159 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.044 147.938 147.938 cp_geo_opt 1 2.0 0.000 0.000 132.284 132.284 geoopt_bfgs 1 3.0 0.001 0.001 132.283 132.283 cp_eval_at 5 4.0 0.001 0.001 132.250 132.250 qs_energies 5 5.8 0.000 0.000 119.159 119.159 scf_env_do_scf 5 6.8 0.000 0.000 116.945 116.945 scf_env_do_scf_inner_loop 40 7.8 0.006 0.006 116.945 116.945 rebuild_ks_matrix 44 9.6 0.000 0.000 112.710 112.710 qs_ks_build_kohn_sham_matrix 44 10.6 0.006 0.006 112.710 112.710 qs_forces 4 5.0 0.000 0.000 111.774 111.774 qs_ks_update_qs_env 40 8.8 0.000 0.000 99.634 99.634 pw_transfer 930 13.3 0.055 0.055 76.851 76.851 fft_wrap_pw1pw2 798 14.4 0.007 0.007 75.645 75.645 fft_wrap_pw1pw2_200 530 15.5 3.588 3.588 73.437 73.437 qs_vxc_create 44 11.6 0.001 0.001 69.986 69.986 xc_vxc_pw_create 44 12.6 2.452 2.452 69.986 69.986 fft3d_s 799 16.4 49.062 49.062 49.068 49.068 xc_rho_set_and_dset_create 44 13.6 4.220 4.220 40.632 40.632 qs_rho_update_rho 45 8.9 0.000 0.000 19.359 19.359 calculate_rho_elec 45 9.9 4.048 4.048 19.341 19.341 qs_init_subsys 1 2.0 0.002 0.002 15.391 15.391 qs_env_setup 1 3.0 0.000 0.000 15.380 15.380 qs_env_rebuild_pw_env 10 6.2 0.000 0.000 15.380 15.380 pw_env_rebuild 1 5.0 0.000 0.000 15.380 15.380 pw_grid_setup 5 6.0 0.000 0.000 15.368 15.368 pw_grid_setup_internal 5 7.0 0.323 0.323 15.368 15.368 density_rs2pw 45 10.9 0.002 0.002 15.147 15.147 pw_scatter_s 397 16.8 14.605 14.605 14.605 14.605 pw_grid_sort 5 8.0 12.680 12.680 14.242 14.242 xc_functional_eval 1232 13.7 0.003 0.003 14.079 14.079 qs_ks_update_qs_env_forces 4 6.0 0.000 0.000 13.077 13.077 pw_poisson_solve 44 11.6 7.121 7.121 9.796 9.796 prepare_gapw_den 44 11.6 0.000 0.000 9.485 9.485 put_rho0_on_grid 44 12.6 1.640 1.640 9.164 9.164 sum_up_and_integrate 44 11.6 0.490 0.490 8.733 8.733 pw_gather_s 401 15.9 8.246 8.246 8.246 8.246 integrate_v_rspace 44 12.6 0.255 0.255 8.243 8.243 potential_pw2rs 44 13.6 0.059 0.059 7.980 7.980 vwn_lda_eval 308 14.7 6.945 6.945 6.945 6.945 hfx_ks_matrix 44 11.6 0.001 0.001 5.357 5.357 pw_copy 572 14.0 4.062 4.062 4.062 4.062 pw_derive 264 14.1 3.679 3.679 3.679 3.679 lyp_lda_eval 308 14.7 3.411 3.411 3.411 3.411 xb88_lda_eval 308 14.7 3.377 3.377 3.377 3.377 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2021-10-09 15:14:41.548 ***** ** *** *** ** PROGRAM RAN ON cn007 ** **** ****** PROGRAM RAN BY Shamik ***** ** ** ** ** PROGRAM PROCESS ID 4982 **** ** ******* ** PROGRAM STOPPED IN /home/Shamik/cp2k/water/test1/geopt/t est5/test4/new/test1/new/new