<div>Sorry, I have problems in loading multiple files here. This is the output</div><div> </div><div> **** **** ****** ** PROGRAM STARTED AT 2021-07-10 09:28:04.839 ***** ** *** *** ** PROGRAM STARTED ON nd01 ** **** ****** PROGRAM STARTED BY jonny ***** ** ** ** ** PROGRAM PROCESS ID 17259 **** ** ******* ** PROGRAM STARTED IN /a/nd04/jonny/home/oh_radical_point_1 CP2K| version string: CP2K version 6.1 CP2K| source code revision number: svn:18464 CP2K| cp2kflags: libint fftw3 libxc elpa=201605 elpa_qr parallel mpi3 scalapack CP2K| libderiv_max_am1=5 libint_max_am=6 CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Sun Mar 22 16:45:27 UTC 2020 CP2K| Program compiled on lcy01-amd64-017 CP2K| Program compiled for Linux-x86_64-gfortran CP2K| Data directory path /usr/share/cp2k CP2K| Input file name point_1.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name ../BASIS_MOLOPT GLOBAL| Potential file name ../GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name ./point_1.xyz GLOBAL| Method name CP2K GLOBAL| Project name Pd_single_point GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY_FORCE GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name : Intel(R) Core(TM) i5-2400 CPU @ 3.10GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 8062928 8062928 8062928 8062928 MEMORY| MemFree 6836088 6836088 6836088 6836088 MEMORY| Buffers 166664 166664 166664 166664 MEMORY| Cached 372492 372492 372492 372492 MEMORY| Slab 250616 250616 250616 250616 MEMORY| SReclaimable 150772 150772 150772 150772 MEMORY| MemLikelyFree 7526016 7526016 7526016 7526016 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2018) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 3 - Atoms: 50 - Shell sets: 50 - Shells: 344 - Primitive Cartesian functions: 302 - Cartesian basis functions: 1459 - Spherical basis functions: 1218 Maximum angular momentum of- Orbital basis functions: 3 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 4 SCF PARAMETERS Density guess: RESTART -------------------------------------------------------- max_scf: 1000 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 added MOs 50 50 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- Smear method: FERMI_DIRAC Electronic temperature [K]: 298.1 Electronic temperature [a.u.]: 9.44E-04 Accuracy threshold: 1.00E-10 -------------------------------------------------------- No outer SCF Spin 1 Number of electrons: 436 Number of occupied orbitals: 436 Number of molecular orbitals: 486 Spin 2 Number of electrons: 435 Number of occupied orbitals: 435 Number of molecular orbitals: 485 Number of orbital functions: 1218 Number of independent orbital functions: 1218 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 NoMix/Diag. 0.40E+00 42.2 0.00000047 -6124.7791051941 -6.12E+03 2 Broy./Diag. 0.40E+00 59.8 0.00000026 -6124.7907146053 -1.16E-02 3 Broy./Diag. 0.40E+00 60.1 0.00000061 -6124.7907145114 9.39E-08 4 Broy./Diag. 0.40E+00 60.3 0.00000014 -6124.7907145614 -4.99E-08 5 Broy./Diag. 0.40E+00 60.4 0.00000013 -6124.7907146848 -1.23E-07 6 Broy./Diag. 0.40E+00 60.7 0.00000008 -6124.7907146119 7.29E-08 *** SCF run converged in 6 steps *** Electronic density on regular grids: -871.0000000001 -0.0000000001 Core density on regular grids: 870.9999999993 -0.0000000007 Total charge density on r-space grids: -0.0000000008 Total charge density g-space grids: -0.0000000004 Overlap energy of the core charge distribution: 0.00000002237996 Self energy of the core charge distribution: -10743.27375827531432 Core Hamiltonian energy: 2550.10015886025531 Hartree energy: 2679.29895067806774 Exchange-correlation energy: -610.16049081613528 Dispersion energy: -0.74396569047366 Electronic entropic energy: -0.01160939065201 Fermi energy: 0.02745834404339 Total energy: -6124.79071461185231 Integrated absolute spin density : 0.0007255553 WARNING: S**2 computation does not yet treat fractional occupied orbitals ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6124.790714584649322 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 5 x 5 x 5 250 100.0% 0.0% 0.0% flops 5 x 6 x 5 300 100.0% 0.0% 0.0% flops 13 x 5 x 5 650 100.0% 0.0% 0.0% flops 5 x 5 x 13 650 100.0% 0.0% 0.0% flops 13 x 6 x 5 780 100.0% 0.0% 0.0% flops 5 x 6 x 13 780 100.0% 0.0% 0.0% flops 13 x 5 x 13 1690 100.0% 0.0% 0.0% flops 13 x 6 x 13 2028 100.0% 0.0% 0.0% flops 5 x 32 x 5 48000 100.0% 0.0% 0.0% flops 5 x 5 x 25 60000 100.0% 0.0% 0.0% flops 25 x 5 x 5 60000 100.0% 0.0% 0.0% flops 5 x 6 x 25 72000 100.0% 0.0% 0.0% flops 25 x 6 x 5 72000 100.0% 0.0% 0.0% flops 13 x 32 x 5 124800 100.0% 0.0% 0.0% flops 5 x 32 x 13 124800 100.0% 0.0% 0.0% flops 13 x 5 x 25 156000 100.0% 0.0% 0.0% flops 25 x 5 x 13 156000 100.0% 0.0% 0.0% flops 13 x 6 x 25 187200 100.0% 0.0% 0.0% flops 25 x 6 x 13 187200 100.0% 0.0% 0.0% flops 5 x 5 x 485 194000 100.0% 0.0% 0.0% flops 5 x 5 x 486 194400 100.0% 0.0% 0.0% flops 13 x 32 x 13 324480 100.0% 0.0% 0.0% flops 5 x 13 x 485 504400 100.0% 0.0% 0.0% flops 5 x 13 x 486 505440 100.0% 0.0% 0.0% flops 13 x 13 x 485 1311440 100.0% 0.0% 0.0% flops 13 x 13 x 486 1314144 100.0% 0.0% 0.0% flops 5 x 32 x 25 11520000 100.0% 0.0% 0.0% flops 25 x 32 x 5 11520000 100.0% 0.0% 0.0% flops 25 x 5 x 25 14400000 100.0% 0.0% 0.0% flops 25 x 6 x 25 17280000 100.0% 0.0% 0.0% flops 5 x 25 x 485 23280000 100.0% 0.0% 0.0% flops 25 x 5 x 485 23280000 100.0% 0.0% 0.0% flops 5 x 25 x 486 23328000 100.0% 0.0% 0.0% flops 25 x 5 x 486 23328000 100.0% 0.0% 0.0% flops 13 x 32 x 25 29952000 100.0% 0.0% 0.0% flops 25 x 32 x 13 29952000 100.0% 0.0% 0.0% flops 13 x 25 x 485 60528000 100.0% 0.0% 0.0% flops 25 x 13 x 485 60528000 100.0% 0.0% 0.0% flops 13 x 25 x 486 60652800 100.0% 0.0% 0.0% flops 25 x 13 x 486 60652800 100.0% 0.0% 0.0% flops 25 x 32 x 25 2764800000 100.0% 0.0% 0.0% flops 25 x 25 x 485 5703600000 100.0% 0.0% 0.0% flops 25 x 25 x 486 5715360000 100.0% 0.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 14.639565E+09 100.0% 0.0% 0.0% flops max/rank 14.639565E+09 100.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 100400 100.0% 0.0% 0.0% number of processed stacks 252 100.0% 0.0% 0.0% average stack size 398.4 0.0 0.0 marketing flops 24.101331E+09 ------------------------------------------------------------------------------- # multiplications 18 max memory usage/rank 6.045164E+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] 5766 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 20 MP_Bcast 1042 10339. MP_Allreduce 369 76. MP_Sync 4 MP_Alltoall 454 4340998. MP_Wait 432 MP_ISend 72 17889. MP_IRecv 72 17889. MP_Memory 1416 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 6.1, the CP2K developers group (2018). 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. http://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. http://dx.doi.org/10.1016/j.parco.2014.03.012 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. http://dx.doi.org/10.1002/wcms.1159 Grimme, S; Ehrlich, S; Goerigk, L. JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). Effect of the damping function in dispersion corrected density functional theory. http://dx.doi.org/10.1002/jcc.21759 Grimme, S; Antony, J; Ehrlich, S; Krieg, H. JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. http://dx.doi.org/10.1063/1.3382344 VandeVondele, J; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. http://dx.doi.org/10.1063/1.2770708 Krack, M. THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. http://dx.doi.org/10.1007/s00214-005-0655-y VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. http://dx.doi.org/10.1016/j.cpc.2004.12.014 Frigo, M; Johnson, SG. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). The design and implementation of FFTW3. http://dx.doi.org/10.1109/JPROC.2004.840301 Hartwigsen, C; Goedecker, S; Hutter, J. PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. http://dx.doi.org/10.1103/PhysRevB.58.3641 Lippert, G; Hutter, J; Parrinello, M. MOLECULAR PHYSICS, 92 (3), 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. http://dx.doi.org/10.1080/002689797170220 Perdew, JP; Burke, K; Ernzerhof, M. PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). Generalized gradient approximation made simple. http://dx.doi.org/10.1103/PhysRevLett.77.3865 Goedecker, S; Teter, M; Hutter, J. PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. http://dx.doi.org/10.1103/PhysRevB.54.1703 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.080 0.080 488.790 488.790 qs_forces 1 2.0 0.000 0.000 486.655 486.655 qs_energies 1 3.0 0.000 0.000 398.029 398.029 scf_env_do_scf 1 4.0 0.000 0.000 360.614 360.614 scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 360.613 360.613 rebuild_ks_matrix 7 6.6 0.000 0.000 236.187 236.187 qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.001 236.187 236.187 qs_ks_update_qs_env 6 6.0 0.000 0.000 182.691 182.691 sum_up_and_integrate 7 8.6 0.138 0.138 162.464 162.464 integrate_v_rspace 14 9.6 155.037 155.037 162.327 162.327 qs_rho_update_rho 7 6.0 0.000 0.000 117.630 117.630 calculate_rho_elec 14 7.0 104.725 104.725 117.630 117.630 qs_vxc_create 7 8.6 0.000 0.000 69.231 69.231 xc_vxc_pw_create 7 9.6 1.328 1.328 69.231 69.231 qs_scf_new_mos 6 6.0 0.000 0.000 69.080 69.080 pw_transfer 256 10.3 0.017 0.017 64.427 64.427 eigensolver 12 7.0 0.001 0.001 64.240 64.240 fft_wrap_pw1pw2 242 11.3 0.002 0.002 64.140 64.140 fft_wrap_pw1pw2_250 158 12.3 4.420 4.420 62.342 62.342 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 53.522 53.522 cp_fm_syevd 14 8.1 0.000 0.000 43.716 43.716 cp_fm_syevd_base 14 9.1 43.716 43.716 43.716 43.716 xc_rho_set_and_dset_create 7 10.6 0.954 0.954 42.051 42.051 fft3d_s 243 13.3 38.448 38.448 38.476 38.476 build_core_hamiltonian_matrix_ 1 3.0 0.000 0.000 35.104 35.104 xc_functional_eval 7 11.6 0.000 0.000 23.623 23.623 pbe_lsd_eval 7 12.6 23.623 23.623 23.623 23.623 init_scf_run 1 4.0 0.000 0.000 22.252 22.252 scf_env_initial_rho_setup 1 5.0 0.000 0.000 21.886 21.886 cp_fm_cholesky_restore 36 8.0 20.555 20.555 20.555 20.555 qs_energies_init_hamiltonians 1 4.0 0.000 0.000 14.316 14.316 build_core_hamiltonian_matrix 1 5.0 0.000 0.000 13.367 13.367 density_rs2pw 14 8.0 0.001 0.001 12.806 12.806 build_core_ppnl_forces 1 4.0 12.281 12.281 12.288 12.288 pw_gather_s 113 12.9 11.093 11.093 11.093 11.093 build_core_ppl_forces 1 4.0 10.259 10.259 10.266 10.266 pw_scatter_s 129 13.7 10.068 10.068 10.068 10.068 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2021-07-10 09:36:14.694 ***** ** *** *** ** PROGRAM RAN ON nd01 ** **** ****** PROGRAM RAN BY jonny ***** ** ** ** ** PROGRAM PROCESS ID 17259 **** ** ******* ** PROGRAM STOPPED IN /a/nd04/jonny/home/oh_radical_point_1 </div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno lunedì 12 luglio 2021 alle 14:04:59 UTC+2 Jonathan Campeggio ha scritto: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"></blockquote></div>