DBCSR| Multiplication driver SMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Multiplication size stacks 3 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 87 **** **** ****** ** PROGRAM STARTED AT 2016-05-24 14:21:36.877 ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70 ** **** ****** PROGRAM STARTED BY lauri ***** ** ** ** ** PROGRAM PROCESS ID 10741 **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l ab-base/parsers/cp2k/test/unittests/c p2k_2.6.2/input_preprocessing/variabl e_multifile CP2K| version string: CP2K version 2.6.2 CP2K| source code revision number: svn:15893 CP2K| is freely available from http://www.cp2k.org/ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200 CP2K| Program compiled on lauri-Lenovo-Z50-70 CP2K| Program compiled for Linux-x86-64-gfortran_basic CP2K| Input file name main.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name ../../BASIS_SET GLOBAL| Geminal file name BASIS_GEMINAL GLOBAL| Potential file name ../../GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name include 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 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 8070360 8070360 8070360 8070360 MEMORY| MemFree 1654516 1654516 1654516 1654516 MEMORY| Buffers 964592 964592 964592 964592 MEMORY| Cached 2504460 2504460 2504460 2504460 MEMORY| Slab 497868 497868 497868 497868 MEMORY| SReclaimable 456856 456856 456856 456856 MEMORY| MemLikelyFree 5580424 5580424 5580424 5580424 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K Developers Group (2000 - 2014) ** ** ** ******************************************************************************* SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 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 Number of electrons: 4 Number of occupied orbitals: 2 Number of molecular orbitals: 2 Number of orbital functions: 13 Number of independent orbital functions: 13 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 P_Mix/Diag. 0.40E+00 0.1 0.74330726 -3.7598777522 -3.76E+00 2 P_Mix/Diag. 0.40E+00 0.0 1.18951813 -3.7551065407 4.77E-03 3 P_Mix/Diag. 0.40E+00 0.0 1.03914579 -3.7542350804 8.71E-04 4 P_Mix/Diag. 0.40E+00 0.0 0.95382681 -3.7545873699 -3.52E-04 5 P_Mix/Diag. 0.40E+00 0.0 1.37569841 -3.7533070792 1.28E-03 6 P_Mix/Diag. 0.40E+00 0.0 1.12741826 -3.7529837978 3.23E-04 7 P_Mix/Diag. 0.40E+00 0.0 1.15161657 -3.7530998000 -1.16E-04 8 P_Mix/Diag. 0.40E+00 0.0 1.45034931 -3.7527369992 3.63E-04 9 P_Mix/Diag. 0.40E+00 0.0 1.36631042 -3.7526472894 8.97E-05 10 P_Mix/Diag. 0.40E+00 0.0 1.39188371 -3.7526864466 -3.92E-05 11 P_Mix/Diag. 0.40E+00 0.0 1.48454520 -3.7525790168 1.07E-04 12 P_Mix/Diag. 0.40E+00 0.0 1.46699629 -3.7525600544 1.90E-05 13 P_Mix/Diag. 0.40E+00 0.0 1.47401665 -3.7525706048 -1.06E-05 14 P_Mix/Diag. 0.40E+00 0.0 1.49441097 -3.7525436783 2.69E-05 15 P_Mix/Diag. 0.40E+00 0.0 1.49133752 -3.7525402694 3.41E-06 16 P_Mix/Diag. 0.40E+00 0.0 1.49258154 -3.7525428101 -2.54E-06 17 P_Mix/Diag. 0.40E+00 0.0 1.49656558 -3.7525367060 6.10E-06 18 P_Mix/Diag. 0.40E+00 0.0 1.49604940 -3.7525361018 6.04E-07 19 P_Mix/Diag. 0.40E+00 0.0 1.49623705 -3.7525366433 -5.41E-07 20 P_Mix/Diag. 0.40E+00 0.0 1.49699133 -3.7525353383 1.31E-06 21 P_Mix/Diag. 0.40E+00 0.0 1.49690779 -3.7525352237 1.15E-07 22 P_Mix/Diag. 0.40E+00 0.0 1.49693294 -3.7525353226 -9.89E-08 23 P_Mix/Diag. 0.40E+00 0.0 1.49707325 -3.7525350595 2.63E-07 24 P_Mix/Diag. 0.40E+00 0.0 1.49706111 -3.7525350347 2.47E-08 25 P_Mix/Diag. 0.40E+00 0.0 1.49706396 -3.7525350476 -1.28E-08 26 P_Mix/Diag. 0.40E+00 0.0 1.49708921 -3.7525349993 4.83E-08 27 P_Mix/Diag. 0.40E+00 0.0 1.49708809 -3.7525349930 6.32E-09 28 P_Mix/Diag. 0.40E+00 0.0 1.49708833 -3.7525349923 6.12E-10 29 P_Mix/Diag. 0.40E+00 0.0 1.49709250 -3.7525349853 7.02E-09 30 P_Mix/Diag. 0.40E+00 0.0 1.49709272 -3.7525349834 1.91E-09 31 P_Mix/Diag. 0.40E+00 0.0 1.49709273 -3.7525349820 1.45E-09 32 P_Mix/Diag. 0.40E+00 0.0 1.49709325 -3.7525349818 1.69E-10 33 P_Mix/Diag. 0.40E+00 0.0 1.49709346 -3.7525349811 6.57E-10 34 P_Mix/Diag. 0.40E+00 0.0 1.49709347 -3.7525349803 8.42E-10 35 P_Mix/Diag. 0.40E+00 0.0 1.49709345 -3.7525349808 -5.07E-10 36 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349805 2.46E-10 37 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 3.98E-10 38 P_Mix/Diag. 0.40E+00 0.0 1.49709351 -3.7525349805 -3.34E-10 39 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349804 9.75E-11 40 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 1.76E-10 41 P_Mix/Diag. 0.40E+00 0.0 1.49709354 -3.7525349804 -1.66E-10 42 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.98E-11 43 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 7.62E-11 44 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -7.57E-11 45 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.66E-11 46 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.27E-11 47 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.33E-11 48 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 6.99E-12 49 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.40E-11 50 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.44E-11 51 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.97E-12 52 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.98E-12 53 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.22E-12 54 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.27E-12 55 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.56E-12 56 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.67E-12 57 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.41E-13 58 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.10E-12 59 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.14E-12 60 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.31E-13 61 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.69E-13 62 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.90E-13 63 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 9.86E-14 64 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.01E-13 65 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.10E-13 66 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.26E-14 67 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.62E-14 68 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.97E-14 69 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-14 70 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 3.69E-14 71 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.86E-14 72 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 7.99E-15 73 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.60E-14 74 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.73E-14 75 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.33E-15 76 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-15 77 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.66E-15 78 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15 79 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.66E-15 80 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.66E-15 81 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16 82 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15 83 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.22E-15 84 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16 85 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16 86 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16 87 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16 88 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16 89 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.33E-15 90 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00 91 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16 92 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16 93 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00 94 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16 95 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16 96 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16 97 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00 98 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16 99 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00 100 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16 *** SCF run NOT converged *** Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 Overlap energy of the core charge distribution: 0.00000000000000 Self energy of the core charge distribution: -10.25799242814102 Core Hamiltonian energy: 1.92653566196091 Hartree energy: 5.54684889362145 Exchange-correlation energy: -0.96792710775123 Total energy: -3.75253498030989 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.731585307966530 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER CPU ACC ACC% number of processed stacks 101 0 0.0 matmuls inhomo. stacks 0 0 0.0 matmuls total 101 0 0.0 flops 13 x 13 x 2 68276 0 0.0 flops total 68276 0 0.0 marketing flops 68276 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s] MP_Group 3 0.000 MP_Bcast 102 0.018 4. 0.02 MP_Allreduce 1060 0.001 8. 14.96 MP_Sync 2 0.000 MP_Alltoall 2316 0.002 522. 777.00 MP_Wait 2424 0.001 MP_ISend 808 0.002 228. 80.29 MP_IRecv 808 0.000 228. 377.06 MP_Memory 2424 0.001 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2.6.2, the CP2K developers group (2015). CP2K is freely available from http://www.cp2k.org/ . 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 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 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 0.046 0.046 1.243 1.243 qs_forces 1 2.0 0.001 0.001 0.852 0.852 qs_energies_scf 1 3.0 0.011 0.011 0.845 0.845 scf_env_do_scf 1 4.0 0.000 0.000 0.647 0.647 scf_env_do_scf_inner_loop 100 5.0 0.025 0.025 0.647 0.647 rebuild_ks_matrix 101 7.0 0.000 0.000 0.299 0.299 qs_ks_build_kohn_sham_matrix 101 8.0 0.006 0.006 0.299 0.299 qs_ks_update_qs_env 100 6.0 0.001 0.001 0.297 0.297 quickstep_create_force_env 1 2.0 0.053 0.053 0.287 0.287 fft3d_s 608 12.0 0.123 0.123 0.191 0.191 fft_wrap_pw1pw2 607 10.0 0.003 0.003 0.191 0.191 fft_wrap_pw1pw2_30 405 10.7 0.009 0.009 0.176 0.176 qs_rho_update_rho 101 6.0 0.000 0.000 0.157 0.157 calculate_rho_elec 101 7.0 0.062 0.062 0.156 0.156 sum_up_and_integrate 101 9.0 0.003 0.003 0.141 0.141 integrate_v_rspace 101 10.0 0.080 0.080 0.139 0.139 qs_init_subsys 1 3.0 0.044 0.044 0.110 0.110 init_scf_run 1 4.0 0.001 0.001 0.103 0.103 density_rs2pw 101 8.0 0.001 0.001 0.093 0.093 qs_vxc_create 101 9.0 0.001 0.001 0.082 0.082 xc_vxc_pw_create 101 10.0 0.009 0.009 0.081 0.081 create_qs_kind_set 1 3.0 0.000 0.000 0.077 0.077 read_qs_kind 1 4.0 0.038 0.038 0.077 0.077 qs_energies_init_hamiltonians 1 4.0 0.000 0.000 0.073 0.073 xc_rho_set_and_dset_create 101 11.0 0.001 0.001 0.072 0.072 get_fft_scratch 608 13.0 0.068 0.068 0.068 0.068 xc_functional_eval 101 12.0 0.068 0.068 0.068 0.068 scf_env_initial_rho_setup 1 5.0 0.001 0.001 0.063 0.063 calculate_dm_sparse 100 6.0 0.000 0.000 0.062 0.062 cp_dbcsr_plus_fm_fm_t_native 101 7.0 0.002 0.002 0.062 0.062 eigensolver 100 6.0 0.000 0.000 0.059 0.059 calculate_first_density_matrix 1 6.0 0.000 0.000 0.058 0.058 calculate_atomic_block_dm 1 7.0 0.014 0.014 0.058 0.058 potential_pw2rs 101 11.0 0.001 0.001 0.053 0.053 topology_control 1 3.0 0.016 0.016 0.046 0.046 dbcsr_mm_cannon_multiply 101 8.0 0.004 0.004 0.046 0.046 qs_env_setup 1 4.0 0.000 0.000 0.043 0.043 parser_read_line 3297 5.0 0.002 0.002 0.039 0.039 qs_env_update_s_mstruct 1 5.0 0.002 0.002 0.039 0.039 cp_fm_cholesky_decompose 1 5.0 0.038 0.038 0.038 0.038 parser_read_line_low 4 6.0 0.038 0.038 0.038 0.038 calculate_rho_core 1 6.0 0.009 0.009 0.035 0.035 cp_fm_syevd 100 7.0 0.000 0.000 0.033 0.033 cp_fm_syevd_base 100 8.0 0.032 0.032 0.032 0.032 build_core_hamiltonian_matrix 1 5.0 0.012 0.012 0.032 0.032 qs_diis_b_step 99 6.0 0.001 0.001 0.031 0.031 qs_env_rebuild_pw_env 3 3.7 0.000 0.000 0.028 0.028 pw_env_rebuild 1 6.0 0.001 0.001 0.027 0.027 atom_int_setup 1 8.0 0.026 0.026 0.026 0.026 connectivity_control 1 4.0 0.001 0.001 0.026 0.026 dbcsr_complete_redistribute 302 9.0 0.012 0.012 0.025 0.025 copy_dbcsr_to_fm 400 7.0 0.004 0.004 0.025 0.025 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2016-05-24 14:21:38.761 ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70 ** **** ****** PROGRAM RAN BY lauri ***** ** ** ** ** PROGRAM PROCESS ID 10741 **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l ab-base/parsers/cp2k/test/unittests/c p2k_2.6.2/input_preprocessing/variabl e_multifile