JOBID| JOBFS 24025363.gadi-pbs 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 DBCSR| Use memory pool for CPU allocation F DBCSR| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation F DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 87 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 48 DBCSR| OMP: Current number of threads 1 DBCSR| OMP: Max number of threads 1 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2021-06-18 10:31:26.412 ***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-2898.gadi.nci.org ** **** ****** PROGRAM STARTED BY hm1876 ***** ** ** ** ** PROGRAM PROCESS ID 3076930 **** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/cp2k_exercise/6H 2O-NV CP2K| version string: CP2K version 8.2 CP2K| source code revision number: git:310b7ab CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack xsmm CP2K| max_contr=4 plumed2 spglib mkl check_diag libvori libbqb CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Thu Jun 3 09:55:52 AEST 2021 CP2K| Program compiled on gadi-cpu-clx-0454.gadi.nci.org.au CP2K| Program compiled for Linux-x86-64-intel-nci CP2K| Data directory path /home/561/hm1876/cp2k/data CP2K| Input file name cp2k.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_MOLOPT 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 cp2k GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library SCALAP GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 48 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz GLOBAL| CPUID 1003 GLOBAL| Compiled for CPUID 1002 *** HINT in environment.F:872 :: The compiler target flags (x86_avx2) *** *** used to build this binary cannot exploit all extensions of this CPU *** *** model (x86_avx512). 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 197732028 197732028 197732028 197732028 MEMORY| MemFree 173232012 173232012 173232012 173232012 MEMORY| Buffers 4 4 4 4 MEMORY| Cached 3402020 3402020 3402020 3402020 MEMORY| Slab 5753828 5753828 5753828 5753828 MEMORY| SReclaimable 1579588 1579588 1579588 1579588 MEMORY| MemLikelyFree 178213624 178213624 178213624 178213624 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2021) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 3 - Atoms: 261 - Shell sets: 261 - Shells: 1200 - Primitive Cartesian functions: 1359 - Cartesian basis functions: 3708 - Spherical basis functions: 3216 Maximum angular momentum of- Orbital basis functions: 4 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 3 SCF PARAMETERS Density guess: RESTART -------------------------------------------------------- max_scf: 20 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 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 20 No outer loop optimization step_size 5.00E-01 BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: YES BFGS| Restart Hessian: NO BFGS| Trust radius: 0.378 ******************************************************************************* *** STARTING GEOMETRY OPTIMIZATION *** *** BFGS *** ******************************************************************************* Spin 1 Number of electrons: 564 Number of occupied orbitals: 564 Number of molecular orbitals: 564 Spin 2 Number of electrons: 564 Number of occupied orbitals: 564 Number of molecular orbitals: 564 Number of orbital functions: 3216 Number of independent orbital functions: 3216 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Precond_solver : DEFAULT stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.80E-01 8.1 0.00000529 -2950.2946781928 -2.95E+03 *** SCF run converged in 1 steps *** Electronic density on regular grids: -1127.9999998265 0.0000001735 Core density on regular grids: 1127.9999999423 -0.0000000577 Total charge density on r-space grids: 0.0000001158 Total charge density g-space grids: 0.0000001158 Overlap energy of the core charge distribution: 0.00000121103769 Self energy of the core charge distribution: -6993.15267366503576 Core Hamiltonian energy: 1889.57626789863343 Hartree energy: 2738.31612832138308 Exchange-correlation energy: -585.03440195885344 Total energy: -2950.29467819283445 outer SCF iter = 1 RMS gradient = 0.53E-05 energy = -2950.2946781928 outer SCF loop converged in 1 iterations or 1 steps Integrated absolute spin density : 0.0000000612 Ideal and single determinant S**2 : 0.000000 0.000000 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -2950.294685059895528 -------- Informations at step = 0 ------------ Optimization Method = BFGS Total Energy = -2950.2946850599 Used time = 41.096 --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 1 --------------------------