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 2021-03-15 01:21:30.612 ***** ** *** *** ** PROGRAM STARTED ON cnode0620 ** **** ****** PROGRAM STARTED BY lcarroll ***** ** ** ** ** PROGRAM PROCESS ID 18941 **** ** ******* ** PROGRAM STARTED IN /mnt/lustre/users/lcarroll/H2O/test/f ixed 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_26.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 __STD_INPUT__ 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 16 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz GLOBAL| CPUID 1002 GLOBAL| Compiled for CPUID 0 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131918224 131918224 131918224 131918224 MEMORY| MemFree 117405644 117405644 117405644 117405644 MEMORY| Buffers 0 0 0 0 MEMORY| Cached 11693484 11693484 11693484 11693484 MEMORY| Slab 909804 909804 909804 909804 MEMORY| SReclaimable 159084 159084 159084 159084 MEMORY| MemLikelyFree 129258212 129258212 129258212 129258212 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: 6 - Shell sets: 6 - Shells: 22 - Primitive Cartesian functions: 30 - Cartesian basis functions: 48 - Spherical basis functions: 46 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 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 added MOs 20 0 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- 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: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 28 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 NoMix/Diag. 0.20E+00 13.7 0.70507291 -33.8469401672 -3.38E+01 2 Broy./Diag. 0.20E+00 20.4 0.15115799 -31.4652767690 2.38E+00 3 Broy./Diag. 0.20E+00 22.6 0.14947469 -33.5246634656 -2.06E+00 4 Broy./Diag. 0.20E+00 23.6 0.01798434 -34.6916229841 -1.17E+00 5 Broy./Diag. 0.20E+00 24.6 0.01422117 -34.3176901687 3.74E-01 6 Broy./Diag. 0.20E+00 25.3 0.00104963 -34.3850701974 -6.74E-02 7 Broy./Diag. 0.20E+00 24.6 0.00149958 -34.3920712434 -7.00E-03 8 Broy./Diag. 0.20E+00 24.8 0.00064977 -34.4069592219 -1.49E-02 9 Broy./Diag. 0.20E+00 24.4 0.00085047 -34.4093479319 -2.39E-03 10 Broy./Diag. 0.20E+00 24.6 0.00032713 -34.4084921662 8.56E-04 11 Broy./Diag. 0.20E+00 24.3 0.00062246 -34.4039533816 4.54E-03 12 Broy./Diag. 0.20E+00 24.5 0.00029888 -34.4056799750 -1.73E-03 13 Broy./Diag. 0.20E+00 24.6 0.00010315 -34.4088038457 -3.12E-03 14 Broy./Diag. 0.20E+00 24.2 0.00025307 -34.4077154964 1.09E-03 15 Broy./Diag. 0.20E+00 24.2 0.00007474 -34.4059724617 1.74E-03 16 Broy./Diag. 0.20E+00 24.6 0.00006012 -34.4058341251 1.38E-04 17 Broy./Diag. 0.20E+00 24.5 0.00009877 -34.4047816404 1.05E-03 18 Broy./Diag. 0.20E+00 25.2 0.00007099 -34.4045520346 2.30E-04 19 Broy./Diag. 0.20E+00 25.5 0.00004590 -34.4052869608 -7.35E-04 20 Broy./Diag. 0.20E+00 24.6 0.00006754 -34.4055468261 -2.60E-04 21 Broy./Diag. 0.20E+00 24.4 0.00001347 -34.4050692290 4.78E-04 22 Broy./Diag. 0.20E+00 24.3 0.00002741 -34.4051786602 -1.09E-04 23 Broy./Diag. 0.20E+00 24.5 0.00000759 -34.4054422170 -2.64E-04 24 Broy./Diag. 0.20E+00 24.4 0.00000910 -34.4053664356 7.58E-05 25 Broy./Diag. 0.20E+00 24.6 0.00002177 -34.4053550176 1.14E-05 26 Broy./Diag. 0.20E+00 25.3 0.00000695 -34.4053790744 -2.41E-05 27 Broy./Diag. 0.20E+00 24.9 0.00000739 -34.4053307868 4.83E-05 28 Broy./Diag. 0.20E+00 25.0 0.00000168 -34.4052799599 5.08E-05 29 Broy./Diag. 0.20E+00 25.0 0.00000203 -34.4053028090 -2.28E-05 30 Broy./Diag. 0.20E+00 24.7 0.00000165 -34.4053281243 -2.53E-05 31 Broy./Diag. 0.20E+00 24.5 0.00000138 -34.4053319301 -3.81E-06 32 Broy./Diag. 0.20E+00 24.7 0.00000167 -34.4053189209 1.30E-05 33 Broy./Diag. 0.20E+00 24.2 0.00000245 -34.4053179551 9.66E-07 34 Broy./Diag. 0.20E+00 24.1 0.00000056 -34.4053309845 -1.30E-05 *** SCF run converged in 34 steps *** Electronic density on regular grids: -15.9999998221 0.0000001779 Core density on regular grids: 15.9999995731 -0.0000004269 Total charge density on r-space grids: -0.0000002490 Total charge density g-space grids: -0.0000002490 Overlap energy of the core charge distribution: 0.00000002938732 Self energy of the core charge distribution: -88.69430999347530 Core Hamiltonian energy: 25.52378555135169 Hartree energy: 37.11682986111843 Exchange-correlation energy: -8.35163643287862 Total energy: -34.40533098449648 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.405315523471309 -------- Informations at step = 0 ------------ Optimization Method = BFGS Total Energy = -34.4053155235 Used time = 849.029 --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 1 -------------------------- Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 28 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 13.1 0.03203660 -34.4068029017 -3.44E+01 2 Broy./Diag. 0.20E+00 19.6 0.00627455 -34.2291896919 1.78E-01 3 Broy./Diag. 0.20E+00 21.9 0.00582031 -34.3372452837 -1.08E-01 4 Broy./Diag. 0.20E+00 22.8 0.00015948 -34.4045546979 -6.73E-02 5 Broy./Diag. 0.20E+00 23.1 0.00015364 -34.4076487806 -3.09E-03 6 Broy./Diag. 0.20E+00 24.1 0.00001602 -34.4078358177 -1.87E-04 7 Broy./Diag. 0.20E+00 24.4 0.00006561 -34.4075080300 3.28E-04 8 Broy./Diag. 0.20E+00 24.2 0.00001093 -34.4077885758 -2.81E-04 9 Broy./Diag. 0.20E+00 24.5 0.00001760 -34.4078672980 -7.87E-05 10 Broy./Diag. 0.20E+00 24.3 0.00000984 -34.4079126910 -4.54E-05 11 Broy./Diag. 0.20E+00 24.2 0.00000742 -34.4078793980 3.33E-05 12 Broy./Diag. 0.20E+00 24.3 0.00000751 -34.4079007519 -2.14E-05 13 Broy./Diag. 0.20E+00 24.1 0.00000386 -34.4079502008 -4.94E-05 14 Broy./Diag. 0.20E+00 24.1 0.00000396 -34.4079192174 3.10E-05 15 Broy./Diag. 0.20E+00 24.6 0.00000261 -34.4079031077 1.61E-05 16 Broy./Diag. 0.20E+00 24.5 0.00000108 -34.4079160888 -1.30E-05 17 Broy./Diag. 0.20E+00 24.2 0.00000143 -34.4079046332 1.15E-05 18 Broy./Diag. 0.20E+00 24.1 0.00000044 -34.4079021890 2.44E-06 *** SCF run converged in 18 steps *** Electronic density on regular grids: -15.9999998388 0.0000001612 Core density on regular grids: 15.9999995697 -0.0000004303 Total charge density on r-space grids: -0.0000002691 Total charge density g-space grids: -0.0000002691 Overlap energy of the core charge distribution: 0.00000005983282 Self energy of the core charge distribution: -88.69430999347530 Core Hamiltonian energy: 25.64193965902056 Hartree energy: 37.02859408073698 Exchange-correlation energy: -8.38412599514533 Total energy: -34.40790218903027 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.407902747688709 -------- Informations at step = 1 ------------ Optimization Method = BFGS Total Energy = -34.4079027477 Real energy change = -0.0025872242 Predicted change in energy = -0.0023537298 Scaling factor = 0.0000000000 Step size = 0.0575208774 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 443.120 Convergence check : Max. step size = 0.0575208774 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0254358459 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0078622179 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0046455927 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 2 -------------------------- Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 28 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 13.1 0.01063695 -34.4078954797 -3.44E+01 2 Broy./Diag. 0.20E+00 19.6 0.00181648 -34.3588604428 4.90E-02 3 Broy./Diag. 0.20E+00 21.8 0.00186810 -34.3899649753 -3.11E-02 4 Broy./Diag. 0.20E+00 22.6 0.00018959 -34.4098912141 -1.99E-02 5 Broy./Diag. 0.20E+00 23.5 0.00007969 -34.4085547596 1.34E-03 6 Broy./Diag. 0.20E+00 24.6 0.00003689 -34.4078475951 7.07E-04 7 Broy./Diag. 0.20E+00 25.0 0.00001897 -34.4079829247 -1.35E-04 8 Broy./Diag. 0.20E+00 25.2 0.00000514 -34.4081186276 -1.36E-04 9 Broy./Diag. 0.20E+00 24.5 0.00000685 -34.4081332006 -1.46E-05 10 Broy./Diag. 0.20E+00 24.5 0.00000189 -34.4081899021 -5.67E-05 11 Broy./Diag. 0.20E+00 24.5 0.00000208 -34.4081776086 1.23E-05 12 Broy./Diag. 0.20E+00 24.6 0.00000317 -34.4081930847 -1.55E-05 13 Broy./Diag. 0.20E+00 24.6 0.00000083 -34.4082246870 -3.16E-05 *** SCF run converged in 13 steps *** Electronic density on regular grids: -15.9999998584 0.0000001416 Core density on regular grids: 15.9999995517 -0.0000004483 Total charge density on r-space grids: -0.0000003067 Total charge density g-space grids: -0.0000003067 Overlap energy of the core charge distribution: 0.00000009231786 Self energy of the core charge distribution: -88.69430999347530 Core Hamiltonian energy: 25.71485150384419 Hartree energy: 36.97652128912962 Exchange-correlation energy: -8.40528757885802 Total energy: -34.40822468704165 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408214307245522 -------- Informations at step = 2 ------------ Optimization Method = BFGS Total Energy = -34.4082143072 Real energy change = -0.0003115596 Predicted change in energy = -0.0004940447 Scaling factor = 0.0000000000 Step size = 0.0327284311 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 325.335 Convergence check : Max. step size = 0.0327284311 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0162664735 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0033575567 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0019153445 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 3 -------------------------- Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 28 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 12.9 0.00911216 -34.4080451571 -3.44E+01 2 Broy./Diag. 0.20E+00 19.0 0.00158421 -34.4609570539 -5.29E-02 3 Broy./Diag. 0.20E+00 22.0 0.00194433 -34.4279514715 3.30E-02 4 Broy./Diag. 0.20E+00 22.8 0.00037971 -34.4060737856 2.19E-02 5 Broy./Diag. 0.20E+00 24.4 0.00012094 -34.4082403453 -2.17E-03 6 Broy./Diag. 0.20E+00 25.4 0.00003093 -34.4086851092 -4.45E-04 7 Broy./Diag. 0.20E+00 26.1 0.00001118 -34.4084089073 2.76E-04 8 Broy./Diag. 0.20E+00 24.6 0.00000375 -34.4083423293 6.66E-05 9 Broy./Diag. 0.20E+00 24.7 0.00000785 -34.4083519518 -9.62E-06 10 Broy./Diag. 0.20E+00 24.6 0.00000288 -34.4083299862 2.20E-05 11 Broy./Diag. 0.20E+00 24.7 0.00000325 -34.4083280516 1.93E-06 12 Broy./Diag. 0.20E+00 25.4 0.00000272 -34.4083069908 2.11E-05 13 Broy./Diag. 0.20E+00 24.5 0.00000125 -34.4082823304 2.47E-05 14 Broy./Diag. 0.20E+00 24.5 0.00000090 -34.4082874258 -5.10E-06 *** SCF run converged in 14 steps *** Electronic density on regular grids: -15.9999998655 0.0000001345 Core density on regular grids: 15.9999995511 -0.0000004489 Total charge density on r-space grids: -0.0000003144 Total charge density g-space grids: -0.0000003144 Overlap energy of the core charge distribution: 0.00000008247353 Self energy of the core charge distribution: -88.69430999347530 Core Hamiltonian energy: 25.69570233010278 Hartree energy: 36.99003461871709 Exchange-correlation energy: -8.39971446362753 Total energy: -34.40828742580943 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408292929297495 -------- Informations at step = 3 ------------ Optimization Method = BFGS Total Energy = -34.4082929293 Real energy change = -0.0000786221 Predicted change in energy = -0.0000667948 Scaling factor = 0.0000000000 Step size = 0.0098360577 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 352.804 Convergence check : Max. step size = 0.0098360577 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0054199935 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0009832355 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0003445520 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 4 -------------------------- Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 28 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 13.1 0.00647662 -34.4081357575 -3.44E+01 2 Broy./Diag. 0.20E+00 19.2 0.00105649 -34.3709818881 3.72E-02 3 Broy./Diag. 0.20E+00 22.0 0.00141635 -34.3950496574 -2.41E-02 4 Broy./Diag. 0.20E+00 22.5 0.00033151 -34.4108657161 -1.58E-02 5 Broy./Diag. 0.20E+00 23.3 0.00009432 -34.4085988932 2.27E-03 6 Broy./Diag. 0.20E+00 24.2 0.00002995 -34.4081689440 4.30E-04 7 Broy./Diag. 0.20E+00 24.3 0.00000729 -34.4083040811 -1.35E-04 8 Broy./Diag. 0.20E+00 24.3 0.00000096 -34.4083282899 -2.42E-05 *** SCF run converged in 8 steps *** Electronic density on regular grids: -15.9999998750 0.0000001250 Core density on regular grids: 15.9999995541 -0.0000004459 Total charge density on r-space grids: -0.0000003209 Total charge density g-space grids: -0.0000003209 Overlap energy of the core charge distribution: 0.00000008118286 Self energy of the core charge distribution: -88.69430999347530 Core Hamiltonian energy: 25.69314888444240 Hartree energy: 36.99176844739574 Exchange-correlation energy: -8.39893570943715 Total energy: -34.40832828989145 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408317335491951 -------- Informations at step = 4 ------------ Optimization Method = BFGS Total Energy = -34.4083173355 Real energy change = -0.0000244062 Predicted change in energy = -0.0000152310 Scaling factor = 0.0000000000 Step size = 0.0139669063 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 199.999 Convergence check : Max. step size = 0.0139669063 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0049135018 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0007443798 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0003588648 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 5 -------------------------- Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 28 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 12.8 0.01492864 -34.4081494594 -3.44E+01 2 Broy./Diag. 0.20E+00 18.9 0.00070755 -34.4336319104 -2.55E-02 3 Broy./Diag. 0.20E+00 22.4 0.00106734 -34.4165267346 1.71E-02 4 Broy./Diag. 0.20E+00 22.8 0.00027957 -34.4057643562 1.08E-02 5 Broy./Diag. 0.20E+00 24.1 0.00008098 -34.4082819900 -2.52E-03 6 Broy./Diag. 0.20E+00 25.1 0.00004063 -34.4086238449 -3.42E-04 7 Broy./Diag. 0.20E+00 25.3 0.00000681 -34.4084173130 2.07E-04 8 Broy./Diag. 0.20E+00 25.1 0.00000595 -34.4083889569 2.84E-05 9 Broy./Diag. 0.20E+00 26.2 0.00000243 -34.4083871428 1.81E-06 10 Broy./Diag. 0.20E+00 26.1 0.00000414 -34.4083864827 6.60E-07 11 Broy./Diag. 0.20E+00 26.6 0.00000161 -34.4083843288 2.15E-06 12 Broy./Diag. 0.20E+00 27.0 0.00000194 -34.4083684709 1.59E-05 13 Broy./Diag. 0.20E+00 26.3 0.00000070 -34.4083550727 1.34E-05 *** SCF run converged in 13 steps *** Electronic density on regular grids: -15.9999998826 0.0000001174 Core density on regular grids: 15.9999995464 -0.0000004536 Total charge density on r-space grids: -0.0000003362 Total charge density g-space grids: -0.0000003362 Overlap energy of the core charge distribution: 0.00000008063214 Self energy of the core charge distribution: -88.69430999347530 Core Hamiltonian energy: 25.69212423229536 Hartree energy: 36.99241889643771 Exchange-correlation energy: -8.39858828855662 Total energy: -34.40835507266673 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408360000317558 -------- Informations at step = 5 ------------ Optimization Method = BFGS Total Energy = -34.4083600003 Real energy change = -0.0000426648 Predicted change in energy = -0.0000254698 Scaling factor = 0.0000000000 Step size = 0.0338465961 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 336.143 Convergence check : Max. step size = 0.0338465961 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0114248394 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0007483076 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0004472820 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 6 -------------------------- Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 28 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 13.0 0.05522694 -34.4062694576 -3.44E+01 2 Broy./Diag. 0.20E+00 19.4 0.00123047 -34.4410866720 -3.48E-02 3 Broy./Diag. 0.20E+00 22.2 0.00204998 -34.4164912361 2.46E-02 4 Broy./Diag. 0.20E+00 23.0 0.00064940 -34.3999252580 1.66E-02 5 Broy./Diag. 0.20E+00 24.1 0.00018455 -34.4075856651 -7.66E-03 6 Broy./Diag. 0.20E+00 24.7 0.00011741 -34.4091850648 -1.60E-03 7 Broy./Diag. 0.20E+00 24.9 0.00001652 -34.4086338906 5.51E-04 8 Broy./Diag. 0.20E+00 24.9 0.00001249 -34.4085374933 9.64E-05 9 Broy./Diag. 0.20E+00 24.8 0.00000308 -34.4084952935 4.22E-05 10 Broy./Diag. 0.20E+00 24.8 0.00001085 -34.4085101509 -1.49E-05 11 Broy./Diag. 0.20E+00 24.4 0.00000220 -34.4085024749 7.68E-06 12 Broy./Diag. 0.20E+00 24.5 0.00000298 -34.4084713457 3.11E-05 13 Broy./Diag. 0.20E+00 24.6 0.00000148 -34.4084439620 2.74E-05 14 Broy./Diag. 0.20E+00 24.4 0.00000088 -34.4084558149 -1.19E-05 *** SCF run converged in 14 steps *** Electronic density on regular grids: -15.9999998800 0.0000001200 Core density on regular grids: 15.9999995515 -0.0000004485 Total charge density on r-space grids: -0.0000003285 Total charge density g-space grids: -0.0000003285 Overlap energy of the core charge distribution: 0.00000007222045 Self energy of the core charge distribution: -88.69430999347530 Core Hamiltonian energy: 25.67283630178074 Hartree energy: 37.00626063029243 Exchange-correlation energy: -8.39324282574037 Total energy: -34.40845581492204 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408453819011889 -------- Informations at step = 6 ------------ Optimization Method = BFGS Total Energy = -34.4084538190 Real energy change = -0.0000938187 Predicted change in energy = -0.0000760195 Scaling factor = 0.0000000000 Step size = 0.1228828050 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 350.964 Convergence check : Max. step size = 0.1228828050 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0412614359 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0042232431 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0020941873 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 7 -------------------------- Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 28 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 13.0 0.01883028 -34.4066109139 -3.44E+01 2 Broy./Diag. 0.20E+00 20.5 0.00227272 -34.3554009644 5.12E-02 3 Broy./Diag. 0.20E+00 22.6 0.00454865 -34.3957902739 -4.04E-02 4 Broy./Diag. 0.20E+00 23.1 0.00095979 -34.4230045091 -2.72E-02 5 Broy./Diag. 0.20E+00 24.1 0.00034185 -34.4104530750 1.26E-02 6 Broy./Diag. 0.20E+00 24.9 0.00028944 -34.4074084307 3.04E-03 7 Broy./Diag. 0.20E+00 25.4 0.00004481 -34.4087738149 -1.37E-03 8 Broy./Diag. 0.20E+00 25.1 0.00012479 -34.4089646129 -1.91E-04 9 Broy./Diag. 0.20E+00 24.9 0.00001810 -34.4088239076 1.41E-04 10 Broy./Diag. 0.20E+00 25.0 0.00002801 -34.4086588112 1.65E-04 11 Broy./Diag. 0.20E+00 24.9 0.00000424 -34.4084853298 1.73E-04 12 Broy./Diag. 0.20E+00 24.8 0.00000788 -34.4085471416 -6.18E-05 13 Broy./Diag. 0.20E+00 24.5 0.00000750 -34.4085771486 -3.00E-05 14 Broy./Diag. 0.20E+00 24.5 0.00000299 -34.4085014793 7.57E-05 15 Broy./Diag. 0.20E+00 24.4 0.00000366 -34.4084930248 8.45E-06 16 Broy./Diag. 0.20E+00 24.5 0.00000200 -34.4085339704 -4.09E-05 17 Broy./Diag. 0.20E+00 24.4 0.00000172 -34.4085359962 -2.03E-06 18 Broy./Diag. 0.20E+00 24.4 0.00000148 -34.4085195245 1.65E-05 19 Broy./Diag. 0.20E+00 25.2 0.00000123 -34.4085065018 1.30E-05 20 Broy./Diag. 0.20E+00 25.6 0.00000112 -34.4085152204 -8.72E-06 21 Broy./Diag. 0.20E+00 24.9 0.00000147 -34.4085226524 -7.43E-06 22 Broy./Diag. 0.20E+00 25.1 0.00000105 -34.4085090758 1.36E-05 23 Broy./Diag. 0.20E+00 25.4 0.00000075 -34.4085033833 5.69E-06 *** SCF run converged in 23 steps *** Electronic density on regular grids: -15.9999998614 0.0000001386 Core density on regular grids: 15.9999995507 -0.0000004493 Total charge density on r-space grids: -0.0000003107 Total charge density g-space grids: -0.0000003107 Overlap energy of the core charge distribution: 0.00000007351173 Self energy of the core charge distribution: -88.69430999347530 Core Hamiltonian energy: 25.67571853667866 Hartree energy: 37.00416664889033 Exchange-correlation energy: -8.39407864892638 Total energy: -34.40850338332096 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408506555645047 -------- Informations at step = 7 ------------ Optimization Method = BFGS Total Energy = -34.4085065556 Real energy change = -0.0000527366 Predicted change in energy = -0.0000387185 Scaling factor = 0.0000000000 Step size = 0.0503053596 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 578.876 Convergence check : Max. step size = 0.0503053596 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0170403555 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0034567216 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0017736760 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 8 -------------------------- Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 28 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 13.2 0.00712784 -34.4081538292 -3.44E+01 2 Broy./Diag. 0.20E+00 20.4 0.00084269 -34.3771171996 3.10E-02 3 Broy./Diag. 0.20E+00 22.9 0.00146998 -34.3984228899 -2.13E-02 4 Broy./Diag. 0.20E+00 23.6 0.00035909 -34.4117428693 -1.33E-02 5 Broy./Diag. 0.20E+00 24.4 0.00013573 -34.4079212766 3.82E-03 6 Broy./Diag. 0.20E+00 25.5 0.00007235 -34.4072862138 6.35E-04 7 Broy./Diag. 0.20E+00 25.1 0.00001299 -34.4082166274 -9.30E-04 8 Broy./Diag. 0.20E+00 25.4 0.00003784 -34.4082268234 -1.02E-05 9 Broy./Diag. 0.20E+00 25.4 0.00000630 -34.4083243643 -9.75E-05 10 Broy./Diag. 0.20E+00 25.6 0.00001192 -34.4083856230 -6.13E-05 11 Broy./Diag. 0.20E+00 25.5 0.00000271 -34.4084120561 -2.64E-05 12 Broy./Diag. 0.20E+00 25.6 0.00000523 -34.4084381045 -2.60E-05 13 Broy./Diag. 0.20E+00 25.2 0.00000269 -34.4084491844 -1.11E-05 14 Broy./Diag. 0.20E+00 25.1 0.00000144 -34.4084200658 2.91E-05 15 Broy./Diag. 0.20E+00 25.0 0.00000154 -34.4084205121 -4.46E-07 16 Broy./Diag. 0.20E+00 25.0 0.00000078 -34.4084304337 -9.92E-06 *** SCF run converged in 16 steps *** Electronic density on regular grids: -15.9999998680 0.0000001320 Core density on regular grids: 15.9999995466 -0.0000004534 Total charge density on r-space grids: -0.0000003214 Total charge density g-space grids: -0.0000003214 Overlap energy of the core charge distribution: 0.00000009924883 Self energy of the core charge distribution: -88.69430999347530 Core Hamiltonian energy: 25.72844445589917 Hartree energy: 36.96614739944739 Exchange-correlation energy: -8.40871239478009 Total energy: -34.40843043365999 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408437044588787 -------- Informations at step = 8 ------------ Optimization Method = BFGS Total Energy = -34.4084370446 Real energy change = 0.0000695111 Predicted change in energy = -0.0000899731 Scaling factor = 0.0000000000 Step size = 0.0199802133 Trust radius = 0.4724315332 Decrease in energy = NO Used time = 410.604 Convergence check : Max. step size = 0.0199802133 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0089417825 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0060366639 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0030447789 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 9 -------------------------- Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 28 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 13.4 0.01307217 -34.4079150932 -3.44E+01 2 Broy./Diag. 0.20E+00 20.4 0.00240661 -34.4907762673 -8.29E-02 3 Broy./Diag. 0.20E+00 22.6 0.00281176 -34.4399883957 5.08E-02 4 Broy./Diag. 0.20E+00 23.3 0.00049564 -34.4061497430 3.38E-02 5 Broy./Diag. 0.20E+00 24.3 0.00016734 -34.4085165584 -2.37E-03 6 Broy./Diag. 0.20E+00 25.2 0.00009586 -34.4089864494 -4.70E-04 7 Broy./Diag. 0.20E+00 25.5 0.00001944 -34.4085321133 4.54E-04 8 Broy./Diag. 0.20E+00 25.3 0.00002571 -34.4084675765 6.45E-05 9 Broy./Diag. 0.20E+00 25.2 0.00001687 -34.4084882861 -2.07E-05 10 Broy./Diag. 0.20E+00 25.4 0.00000722 -34.4085177017 -2.94E-05 11 Broy./Diag. 0.20E+00 25.2 0.00000369 -34.4085588058 -4.11E-05 12 Broy./Diag. 0.20E+00 25.5 0.00000349 -34.4085382244 2.06E-05 13 Broy./Diag. 0.20E+00 26.3 0.00000159 -34.4085092599 2.90E-05 14 Broy./Diag. 0.20E+00 26.2 0.00000247 -34.4085318643 -2.26E-05 15 Broy./Diag. 0.20E+00 25.2 0.00000134 -34.4085472262 -1.54E-05 16 Broy./Diag. 0.20E+00 25.0 0.00000088 -34.4085408042 6.42E-06 *** SCF run converged in 16 steps *** Electronic density on regular grids: -15.9999998599 0.0000001401 Core density on regular grids: 15.9999995483 -0.0000004517 Total charge density on r-space grids: -0.0000003116 Total charge density g-space grids: -0.0000003116 Overlap energy of the core charge distribution: 0.00000008229800 Self energy of the core charge distribution: -88.69430999347530 Core Hamiltonian energy: 25.69530106409425 Hartree energy: 36.99000813855491 Exchange-correlation energy: -8.39954009562936 Total energy: -34.40854080415750 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408539674819338 -------- Informations at step = 9 ------------ Optimization Method = BFGS Total Energy = -34.4085396748 Real energy change = -0.0001026302 Predicted change in energy = -0.0001011614 Scaling factor = 0.0000000000 Step size = 0.0181049946 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 411.425 Convergence check : Max. step size = 0.0181049946 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0069779205 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0000708256 Conv. limit for gradients = 0.0004500000 Conv. in gradients = YES RMS gradient = 0.0000277698 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 10 -------------------------- Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 28 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 13.2 0.00971740 -34.4077943699 -3.44E+01 2 Broy./Diag. 0.20E+00 21.2 0.00192625 -34.3397863252 6.80E-02 3 Broy./Diag. 0.20E+00 23.7 0.00258570 -34.3852615472 -4.55E-02 4 Broy./Diag. 0.20E+00 24.1 0.00063262 -34.4140113850 -2.87E-02 5 Broy./Diag. 0.20E+00 25.0 0.00019816 -34.4082688341 5.74E-03 6 Broy./Diag. 0.20E+00 26.2 0.00012825 -34.4079731435 2.96E-04 7 Broy./Diag. 0.20E+00 25.8 0.00001903 -34.4087008736 -7.28E-04 8 Broy./Diag. 0.20E+00 25.9 0.00005204 -34.4087462577 -4.54E-05 9 Broy./Diag. 0.20E+00 25.9 0.00001197 -34.4086529048 9.34E-05 10 Broy./Diag. 0.20E+00 25.8 0.00001228 -34.4086052111 4.77E-05 11 Broy./Diag. 0.20E+00 25.7 0.00000240 -34.4085328867 7.23E-05 12 Broy./Diag. 0.20E+00 25.6 0.00000511 -34.4085681112 -3.52E-05 13 Broy./Diag. 0.20E+00 25.2 0.00000503 -34.4085807883 -1.27E-05 14 Broy./Diag. 0.20E+00 25.2 0.00000184 -34.4085329948 4.78E-05 15 Broy./Diag. 0.20E+00 25.3 0.00000222 -34.4085294886 3.51E-06 16 Broy./Diag. 0.20E+00 25.2 0.00000083 -34.4085472034 -1.77E-05 *** SCF run converged in 16 steps *** Electronic density on regular grids: -15.9999998613 0.0000001387 Core density on regular grids: 15.9999995471 -0.0000004529 Total charge density on r-space grids: -0.0000003141 Total charge density g-space grids: -0.0000003141 Overlap energy of the core charge distribution: 0.00000008223435 Self energy of the core charge distribution: -88.69430999347530 Core Hamiltonian energy: 25.69516374513467 Hartree energy: 36.99010952787763 Exchange-correlation energy: -8.39951056518933 Total energy: -34.40854720341798 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408539715702545 -------- Informations at step = 10 ------------ Optimization Method = BFGS Total Energy = -34.4085397157 Real energy change = -0.0000000409 Predicted change in energy = -0.0000000888 Scaling factor = 0.0000000000 Step size = 0.0015047873 Trust radius = 0.4724315332 Decrease in energy = YES Used time = 416.835 Convergence check : Max. step size = 0.0015047873 Conv. limit for step size = 0.0030000000 Convergence in step size = YES RMS step size = 0.0005521915 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0000446482 Conv. limit for gradients = 0.0004500000 Conv. in gradients = YES RMS gradient = 0.0000269158 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES --------------------------------------------------- ******************************************************************************* *** GEOMETRY OPTIMIZATION COMPLETED *** ******************************************************************************* Reevaluating energy at the minimum Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 28 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 Broy./Diag. 0.20E+00 13.3 0.00489625 -34.4083386023 -3.44E+01 2 Broy./Diag. 0.20E+00 19.9 0.00103732 -34.4451139248 -3.68E-02 3 Broy./Diag. 0.20E+00 22.5 0.00137568 -34.4209977997 2.41E-02 4 Broy./Diag. 0.20E+00 23.2 0.00032703 -34.4056976865 1.53E-02 5 Broy./Diag. 0.20E+00 24.2 0.00010381 -34.4086718073 -2.97E-03 6 Broy./Diag. 0.20E+00 24.9 0.00006721 -34.4088318456 -1.60E-04 7 Broy./Diag. 0.20E+00 25.3 0.00001018 -34.4084654929 3.66E-04 8 Broy./Diag. 0.20E+00 25.0 0.00002717 -34.4084369336 2.86E-05 9 Broy./Diag. 0.20E+00 25.4 0.00000655 -34.4084852599 -4.83E-05 10 Broy./Diag. 0.20E+00 25.2 0.00000631 -34.4085113426 -2.61E-05 11 Broy./Diag. 0.20E+00 25.2 0.00000134 -34.4085504841 -3.91E-05 12 Broy./Diag. 0.20E+00 25.1 0.00000264 -34.4085302531 2.02E-05 13 Broy./Diag. 0.20E+00 25.2 0.00000247 -34.4085219448 8.31E-06 14 Broy./Diag. 0.20E+00 25.1 0.00000106 -34.4085443623 -2.24E-05 15 Broy./Diag. 0.20E+00 25.1 0.00000132 -34.4085456859 -1.32E-06 16 Broy./Diag. 0.20E+00 25.1 0.00000051 -34.4085370407 8.65E-06 *** SCF run converged in 16 steps *** Electronic density on regular grids: -15.9999998613 0.0000001387 Core density on regular grids: 15.9999995471 -0.0000004529 Total charge density on r-space grids: -0.0000003141 Total charge density g-space grids: -0.0000003141 Overlap energy of the core charge distribution: 0.00000008223435 Self energy of the core charge distribution: -88.69430999347530 Core Hamiltonian energy: 25.69517077882238 Hartree energy: 36.99010589149148 Exchange-correlation energy: -8.39950379977883 Total energy: -34.40853704070592 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408537040705916 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 5 x 28 x 5 761600 0.0% 100.0% 0.0% flops 13 x 28 x 5 990080 0.0% 100.0% 0.0% flops 5 x 28 x 13 990080 0.0% 100.0% 0.0% flops 13 x 28 x 13 1287104 0.0% 100.0% 0.0% flops 5 x 5 x 28 3122000 0.0% 100.0% 0.0% flops 13 x 5 x 28 3246880 0.0% 100.0% 0.0% flops 5 x 13 x 28 3246880 0.0% 100.0% 0.0% flops 13 x 13 x 28 6331416 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 19.976040E+06 0.0% 100.0% 0.0% flops max/rank 19.976040E+06 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 5907 0.0% 100.0% 0.0% number of processed stacks 2861 0.0% 100.0% 0.0% average stack size 0.0 2.1 0.0 marketing flops 11.578752E+06 ------------------------------------------------------------------------------- # multiplications 257 max memory usage/rank 38.356926E+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] 36581 ------------------------------------------------------------------------------- - - - 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 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. https://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. https://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. https://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. 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 Hartwigsen, C; Goedecker, S; Hutter, J. PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://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. https://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. https://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. https://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 0.077 0.077 5103.331 5103.331 cp_geo_opt 1 2.0 0.000 0.000 5068.960 5068.960 geoopt_bfgs 1 3.0 0.002 0.002 5068.960 5068.960 cp_eval_at 12 4.0 0.001 0.001 5068.862 5068.862 qs_energies 12 5.9 0.001 0.001 4924.263 4924.263 scf_env_do_scf 12 6.9 0.001 0.001 4790.153 4790.153 scf_env_do_scf_inner_loop 201 7.9 0.028 0.028 4790.152 4790.152 qs_forces 11 5.0 0.001 0.001 4675.050 4675.050 rebuild_ks_matrix 212 9.8 0.000 0.000 3012.752 3012.752 qs_ks_build_kohn_sham_matrix 212 10.8 0.029 0.029 3012.751 3012.751 qs_ks_update_qs_env 201 8.9 0.002 0.002 2868.185 2868.185 pw_transfer 4446 13.4 0.293 0.293 2542.574 2542.574 fft_wrap_pw1pw2 4022 14.4 0.042 0.042 2528.145 2528.145 fft_wrap_pw1pw2_250 2747 15.4 90.283 90.283 2450.388 2450.388 qs_vxc_create 212 11.8 0.003 0.003 2170.552 2170.552 xc_vxc_pw_create 212 12.8 92.892 92.892 2170.550 2170.550 fft3d_s 4023 16.4 1561.256 1561.256 1561.268 1561.268 gspace_mixing 189 8.9 55.656 55.656 1270.402 1270.402 xc_rho_set_and_dset_create 212 13.8 7.472 7.472 1266.528 1266.528 broyden_mixing 189 9.9 1027.746 1027.746 1027.747 1027.747 qs_rho_update_rho 213 9.0 0.001 0.001 689.517 689.517 calculate_rho_elec 213 10.0 199.228 199.228 689.516 689.516 pw_scatter_s 2098 16.6 663.273 663.273 663.273 663.273 density_rs2pw 213 11.0 0.012 0.012 484.865 484.865 xc_functional_eval 212 14.8 0.002 0.002 369.528 369.528 pbe_lda_eval 212 15.8 369.526 369.526 369.526 369.526 pw_poisson_solve 212 11.8 293.662 293.662 308.310 308.310 sum_up_and_integrate 212 11.8 22.116 22.116 294.266 294.266 integrate_v_rspace 212 12.8 0.592 0.592 272.150 272.150 potential_pw2rs 212 13.8 3.569 3.569 271.422 271.422 pw_gather_s 1924 16.2 209.513 209.513 209.513 209.513 qs_ks_update_qs_env_forces 11 6.0 0.000 0.000 144.573 144.573 init_scf_run 12 6.9 0.001 0.001 118.844 118.844 scf_env_initial_rho_setup 12 7.9 0.000 0.000 118.834 118.834 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2021-03-15 02:46:34.135 ***** ** *** *** ** PROGRAM RAN ON cnode0620 ** **** ****** PROGRAM RAN BY lcarroll ***** ** ** ** ** PROGRAM PROCESS ID 18941 **** ** ******* ** PROGRAM STOPPED IN /mnt/lustre/users/lcarroll/H2O/test/f ixed