* Info: Selecting the 'perf-low-ppn' engine for node inti6013
* Info: "ref-cycles" not supported on inti6013: fallback to "cpu-clock"
* Warning: Found no event able to derive walltime: prepending cpu-clock
* Info: Process launched (host inti6013, process 467251) DBCSR| CPU Multiplication driver BLAS (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2023-07-10 16:29:26.909
***** ** *** *** ** PROGRAM STARTED ON inti6013
** **** ****** PROGRAM STARTED BY oserete
***** ** ** ** ** PROGRAM PROCESS ID 467251
**** ** ******* ** PROGRAM STARTED IN /ccc/scratch/cont001/ocre/oserete/cp2
k_run
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp fftw3 max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jul 10 16:09:03 CEST 2023
CP2K| Program compiled on login1
CP2K| Program compiled for Linux-intel-x86_64-minimal
CP2K| Data directory path /ccc/work/cont001/ocre/oserete/cp2k/data
CP2K| Input file name H2O-gga.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name HFX_BASIS
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 H2O-64
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
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 1
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name AMD EPYC 7H12 64-Core Processor
GLOBAL| CPUID 1001
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 263213772 263213772 263213772 263213772
MEMORY| MemFree 255305552 255305552 255305552 255305552
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 1290492 1290492 1290492 1290492
MEMORY| Slab 2015352 2015352 2015352 2015352
MEMORY| SReclaimable 283924 283924 283924 283924
MEMORY| MemLikelyFree 256879968 256879968 256879968 256879968
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2022) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 192
- Shell sets: 960
- Shells: 1152
- Primitive Cartesian functions: 1344
- Cartesian basis functions: 2688
- Spherical basis functions: 2560
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: 50
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.]: 0.000000
--------------------------------------------------------
No outer SCF
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVE
MD_PAR| Number of time steps 10
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 300.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 1 H2O-64-pos-1.xyz
MD_PAR| Velocities 1 H2O-64-vel-1.xyz
MD_PAR| Energies 1 H2O-64-1.ener
MD_PAR| Dump 20 H2O-64-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 1.74175352612E+08 1.87507692273E+08 1.99545122867E+08
ROT| x -0.734964520432 0.242599134404 0.633224141748
ROT| y -0.044883649946 0.914361711697 -0.402402930096
ROT| z -0.676618512660 -0.324173287254 -0.661134682313
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 192
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 3
DOF| Degrees of freedom 573
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 300.000000
MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
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 : INVERSE_UPDATE
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 21.8 0.02334122 -1060.4490351235 -1.06E+03
2 OT DIIS 0.80E-01 13.0 0.01684042 -1081.9108626179 -2.15E+01
3 OT DIIS 0.80E-01 13.0 0.01311961 -1093.1957181811 -1.13E+01
4 OT DIIS 0.80E-01 13.0 0.00795756 -1101.4995578654 -8.30E+00
5 OT DIIS 0.80E-01 13.0 0.00493535 -1104.2463468559 -2.75E+00
6 OT DIIS 0.80E-01 13.0 0.00343304 -1105.4826864854 -1.24E+00
7 OT DIIS 0.80E-01 13.0 0.00250804 -1106.0246091473 -5.42E-01
8 OT DIIS 0.80E-01 13.0 0.00173134 -1106.3553726461 -3.31E-01
9 OT DIIS 0.80E-01 13.0 0.00115304 -1106.5391428447 -1.84E-01
10 OT DIIS 0.80E-01 13.0 0.00091352 -1106.6141981584 -7.51E-02
11 OT DIIS 0.80E-01 13.0 0.00066457 -1106.6796511762 -6.55E-02
12 OT DIIS 0.80E-01 13.0 0.00054652 -1106.7151784880 -3.55E-02
13 OT DIIS 0.80E-01 13.0 0.00037186 -1106.7417373743 -2.66E-02
14 OT DIIS 0.80E-01 13.0 0.00027124 -1106.7589186298 -1.72E-02
15 OT DIIS 0.80E-01 13.0 0.00018581 -1106.7685425265 -9.62E-03
16 OT DIIS 0.80E-01 13.0 0.00013392 -1106.7736901953 -5.15E-03
17 OT DIIS 0.80E-01 13.0 0.00010518 -1106.7761066972 -2.42E-03
18 OT DIIS 0.80E-01 13.0 0.00008688 -1106.7773397258 -1.23E-03
19 OT DIIS 0.80E-01 13.0 0.00006961 -1106.7782911203 -9.51E-04
20 OT DIIS 0.80E-01 13.0 0.00005709 -1106.7789807028 -6.90E-04
21 OT DIIS 0.80E-01 13.0 0.00004892 -1106.7794309847 -4.50E-04
22 OT DIIS 0.80E-01 13.0 0.00004206 -1106.7798195999 -3.89E-04
23 OT DIIS 0.80E-01 13.0 0.00003680 -1106.7800890922 -2.69E-04
24 OT DIIS 0.80E-01 13.0 0.00003213 -1106.7803112343 -2.22E-04
25 OT DIIS 0.80E-01 13.0 0.00002830 -1106.7805078419 -1.97E-04
26 OT DIIS 0.80E-01 13.0 0.00002548 -1106.7806551620 -1.47E-04
27 OT DIIS 0.80E-01 13.0 0.00002286 -1106.7807678926 -1.13E-04
28 OT DIIS 0.80E-01 13.0 0.00002024 -1106.7808729958 -1.05E-04
29 OT DIIS 0.80E-01 13.0 0.00001838 -1106.7809532303 -8.02E-05
30 OT DIIS 0.80E-01 13.0 0.00001665 -1106.7810214859 -6.83E-05
31 OT DIIS 0.80E-01 13.0 0.00001519 -1106.7810766778 -5.52E-05
32 OT DIIS 0.80E-01 13.0 0.00001399 -1106.7811195111 -4.28E-05
33 OT DIIS 0.80E-01 13.0 0.00001277 -1106.7811629935 -4.35E-05
34 OT DIIS 0.80E-01 13.0 0.00001189 -1106.7811965356 -3.35E-05
35 OT DIIS 0.80E-01 13.0 0.00001117 -1106.7812223788 -2.58E-05
36 OT DIIS 0.80E-01 13.0 0.00001033 -1106.7812491175 -2.67E-05
37 OT DIIS 0.80E-01 13.0 0.00000969 -1106.7812714586 -2.23E-05
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -512.0000015396 -0.0000015396
Core density on regular grids: 512.0000000045 0.0000000045
Total charge density on r-space grids: -0.0000015351
Total charge density g-space grids: -0.0000015351
Overlap energy of the core charge distribution: 0.00000562599749
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 833.78049568305744
Hartree energy: 1138.52285782159856
Exchange-correlation energy: -273.77963565067995
Total energy: -1106.78127145857616
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1106.781290996691723
MD_INI| MD initialization
MD_INI| Potential energy [hartree] -0.110678129100E+04
MD_INI| Kinetic energy [hartree] 0.272187778755E+00
MD_INI| Temperature [K] 300.000000
MD_INI| Cell volume [bohr^3] 1.290954213209E+04
MD_INI| Cell volume [ang^3] 1.912996750996E+03
MD_INI| Cell lengths [bohr] 2.34586823E+01 2.34586823E+01 2.34586823E+01
MD_INI| Cell lengths [ang] 1.24138000E+01 1.24138000E+01 1.24138000E+01
MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
Extrapolation order: 0
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 : INVERSE_UPDATE
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.183E+02 0.233E+00
Est. condition number : 0.787E+02
Hotelling iter 1 1.00000000 0.953E+00 14.737 4553.898
Hotelling iter 2 1.00000000 0.828E+00 13.758 4877.782
Hotelling iter 3 1.00000000 0.500E+00 13.749 4880.964
Hotelling iter 4 1.00000000 0.111E+00 13.736 4885.765
1 OT DIIS 0.80E-01 70.5 0.00027686 -1106.7709875466 -1.11E+03
2 OT DIIS 0.80E-01 13.0 0.00016060 -1106.7740112855 -3.02E-03
3 OT DIIS 0.80E-01 13.0 0.00007781 -1106.7754952563 -1.48E-03
4 OT DIIS 0.80E-01 13.0 0.00002203 -1106.7759410748 -4.46E-04
5 OT DIIS 0.80E-01 13.0 0.00000704 -1106.7759743837 -3.33E-05
*** SCF run converged in 5 steps ***
Electronic density on regular grids: -512.0000014675 -0.0000014675
Core density on regular grids: 511.9999999973 -0.0000000027
Total charge density on r-space grids: -0.0000014702
Total charge density g-space grids: -0.0000014702
Overlap energy of the core charge distribution: 0.00000568560801
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 833.61865898876749
Hartree energy: 1138.64279592756611
Exchange-correlation energy: -273.73244004712967
Total energy: -1106.77597438373778
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1106.775977577821777
MD| ***************************************************************************
MD| Step number 1
MD| Time [fs] 0.500000
MD| Conserved quantity [hartree] -0.110650915337E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 665.411350 665.411350
MD| Energy drift per atom [K] -0.824763723614E-01 0.000000000000E+00
MD| Potential energy [hartree] -0.110677597758E+04 -0.110677597758E+04
MD| Kinetic energy [hartree] 0.266824211897E+00 0.266824211897E+00
MD| Temperature [K] 294.088382 294.088382
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 1445
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
Extrapolation order: 1
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 : INVERSE_UPDATE
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.142E+01 0.669E+00
Est. condition number : 0.212E+01
Hotelling iter 1 1.00000000 0.153E+00 14.123 4751.840
1 OT DIIS 0.80E-01 25.5 0.00009591 -1106.7679905228 -1.11E+03
2 OT DIIS 0.80E-01 13.0 0.00005452 -1106.7683481519 -3.58E-04
3 OT DIIS 0.80E-01 13.0 0.00002740 -1106.7685137622 -1.66E-04
4 OT DIIS 0.80E-01 13.0 0.00000821 -1106.7685691701 -5.54E-05
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -512.0000013546 -0.0000013546
Core density on regular grids: 511.9999999950 -0.0000000050
Total charge density on r-space grids: -0.0000013596
Total charge density g-space grids: -0.0000013596
Overlap energy of the core charge distribution: 0.00000562274950
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 833.01436634356526
Hartree energy: 1139.08062592255669
Exchange-correlation energy: -273.55857212040570
Total energy: -1106.76856917008377
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1106.768573860903871
MD| ***************************************************************************
MD| Step number 2
MD| Time [fs] 1.000000
MD| Conserved quantity [hartree] -0.110650881731E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 90.921100 378.166225
MD| Energy drift per atom [K] 0.470223750342E+00 0.235111875171E+00
MD| Potential energy [hartree] -0.110676857386E+04 -0.110677227572E+04
MD| Kinetic energy [hartree] 0.259756552431E+00 0.263290382164E+00
MD| Temperature [K] 286.298548 290.193465
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 1517
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
Extrapolation order: 2
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 : INVERSE_UPDATE
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.135E+01 0.600E+00
Est. condition number : 0.225E+01
Hotelling iter 1 1.00000000 0.172E+00 14.086 4764.317
1 OT DIIS 0.80E-01 25.4 0.00005758 -1106.7639984360 -1.11E+03
2 OT DIIS 0.80E-01 13.0 0.00003505 -1106.7641346910 -1.36E-04
3 OT DIIS 0.80E-01 13.0 0.00001381 -1106.7642142387 -7.95E-05
4 OT DIIS 0.80E-01 13.0 0.00000484 -1106.7642275114 -1.33E-05
*** SCF run converged in 4 steps ***
Electronic density on regular grids: -512.0000012055 -0.0000012055
Core density on regular grids: 511.9999999976 -0.0000000024
Total charge density on r-space grids: -0.0000012079
Total charge density g-space grids: -0.0000012079
Overlap energy of the core charge distribution: 0.00000522034230
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 832.04494469649342
Hartree energy: 1139.77481902927934
Exchange-correlation energy: -273.27900151893232
Total energy: -1106.76422751136670
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1106.764229097953603
MD| ***************************************************************************
MD| Step number 3
MD| Time [fs] 1.500000
MD| Conserved quantity [hartree] -0.110650863512E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 91.425934 282.586128
MD| Energy drift per atom [K] 0.769866956653E+00 0.413363568998E+00
MD| Potential energy [hartree] -0.110676422910E+04 -0.110676959351E+04
MD| Kinetic energy [hartree] 0.255593981104E+00 0.260724915144E+00
MD| Temperature [K] 281.710644 287.365858
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 1544
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
Extrapolation order: 3
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 : INVERSE_UPDATE
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.131E+01 0.592E+00
Est. condition number : 0.222E+01
Hotelling iter 1 1.00000000 0.168E+00 14.087 4763.732
1 OT DIIS 0.80E-01 25.5 0.00005184 -1106.7654563395 -1.11E+03
2 OT DIIS 0.80E-01 13.0 0.00003091 -1106.7655671627 -1.11E-04
3 OT DIIS 0.80E-01 13.0 0.00000897 -1106.7656296998 -6.25E-05
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -512.0000010036 -0.0000010036
Core density on regular grids: 512.0000000003 0.0000000003
Total charge density on r-space grids: -0.0000010033
Total charge density g-space grids: -0.0000010033
Overlap energy of the core charge distribution: 0.00000437806264
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 830.76685995822970
Hartree energy: 1140.68667573326070
Exchange-correlation energy: -272.91417483079510
Total energy: -1106.76562969979113
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1106.765634483803979
MD| ***************************************************************************
MD| Step number 4
MD| Time [fs] 2.000000
MD| Conserved quantity [hartree] -0.110650875501E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 79.120288 231.719668
MD| Energy drift per atom [K] 0.572682991387E+00 0.453193424595E+00
MD| Potential energy [hartree] -0.110676563448E+04 -0.110676860376E+04
MD| Kinetic energy [hartree] 0.256879473474E+00 0.259763554726E+00
MD| Temperature [K] 283.127488 286.306265
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 1575
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
Extrapolation order: 3
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 : INVERSE_UPDATE
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.133E+01 0.579E+00
Est. condition number : 0.229E+01
Hotelling iter 1 1.00000000 0.179E+00 14.101 4759.324
1 OT DIIS 0.80E-01 25.5 0.00003712 -1106.7707443791 -1.11E+03
2 OT DIIS 0.80E-01 13.0 0.00002395 -1106.7708029022 -5.85E-05
3 OT DIIS 0.80E-01 13.0 0.00000865 -1106.7708443516 -4.14E-05
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -512.0000007454 -0.0000007454
Core density on regular grids: 512.0000000005 0.0000000005
Total charge density on r-space grids: -0.0000007449
Total charge density g-space grids: -0.0000007449
Overlap energy of the core charge distribution: 0.00000330693157
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 829.35780455924646
Hartree energy: 1141.68748527369075
Exchange-correlation energy: -272.51114255296415
Total energy: -1106.77084435164511
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1106.770849195020219
MD| ***************************************************************************
MD| Step number 5
MD| Time [fs] 2.500000
MD| Conserved quantity [hartree] -0.110650906541E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 79.141999 201.204134
MD| Energy drift per atom [K] 0.621785550639E-01 0.374990450689E+00
MD| Potential energy [hartree] -0.110677084920E+04 -0.110676905284E+04
MD| Kinetic energy [hartree] 0.261783783420E+00 0.260167600465E+00
MD| Temperature [K] 288.532922 286.751597
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 1579
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
Extrapolation order: 3
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 : INVERSE_UPDATE
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.133E+01 0.565E+00
Est. condition number : 0.235E+01
Hotelling iter 1 1.00000000 0.187E+00 14.394 4662.170
1 OT DIIS 0.80E-01 25.8 0.00002941 -1106.7750261846 -1.11E+03
2 OT DIIS 0.80E-01 13.0 0.00001640 -1106.7750598550 -3.37E-05
3 OT DIIS 0.80E-01 13.0 0.00000758 -1106.7750743431 -1.45E-05
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -512.0000004404 -0.0000004404
Core density on regular grids: 511.9999999982 -0.0000000018
Total charge density on r-space grids: -0.0000004422
Total charge density g-space grids: -0.0000004422
Overlap energy of the core charge distribution: 0.00000234689416
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 827.95157097750928
Hartree energy: 1142.68808550440303
Exchange-correlation energy: -272.10973823332841
Total energy: -1106.77507434307154
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1106.775077762290266
MD| ***************************************************************************
MD| Step number 6
MD| Time [fs] 3.000000
MD| Conserved quantity [hartree] -0.110650928680E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 79.404982 180.904275
MD| Energy drift per atom [K] -0.301923772385E+00 0.262171413510E+00
MD| Potential energy [hartree] -0.110677507776E+04 -0.110677005700E+04
MD| Kinetic energy [hartree] 0.265790966082E+00 0.261104828068E+00
MD| Temperature [K] 292.949559 287.784590
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 1581
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
Extrapolation order: 3
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 : INVERSE_UPDATE
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.134E+01 0.557E+00
Est. condition number : 0.240E+01
Hotelling iter 1 1.00000000 0.194E+00 14.087 4763.768
1 OT DIIS 0.80E-01 25.4 0.00002919 -1106.7747042248 -1.11E+03
2 OT DIIS 0.80E-01 13.0 0.00001638 -1106.7747374544 -3.32E-05
3 OT DIIS 0.80E-01 13.0 0.00000784 -1106.7747518724 -1.44E-05
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -512.0000001071 -0.0000001071
Core density on regular grids: 511.9999999953 -0.0000000047
Total charge density on r-space grids: -0.0000001118
Total charge density g-space grids: -0.0000001118
Overlap energy of the core charge distribution: 0.00000167948114
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 826.71911360131651
Hartree energy: 1143.56761047313466
Exchange-correlation energy: -271.75648268782595
Total energy: -1106.77475187244318
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1106.774755437570320
MD| ***************************************************************************
MD| Step number 7
MD| Time [fs] 3.500000
MD| Conserved quantity [hartree] -0.110650924529E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 79.077636 166.357613
MD| Energy drift per atom [K] -0.233664202779E+00 0.191337754040E+00
MD| Potential energy [hartree] -0.110677475544E+04 -0.110677072820E+04
MD| Kinetic energy [hartree] 0.265510145129E+00 0.261734159077E+00
MD| Temperature [K] 292.640044 288.478227
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 1582
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
Extrapolation order: 3
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 : INVERSE_UPDATE
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.133E+01 0.553E+00
Est. condition number : 0.241E+01
Hotelling iter 1 1.00000000 0.196E+00 14.091 4762.471
1 OT DIIS 0.80E-01 25.5 0.00002517 -1106.7698588781 -1.11E+03
2 OT DIIS 0.80E-01 13.0 0.00001404 -1106.7698836730 -2.48E-05
3 OT DIIS 0.80E-01 13.0 0.00000662 -1106.7698945138 -1.08E-05
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -511.9999997633 0.0000002367
Core density on regular grids: 511.9999999950 -0.0000000050
Total charge density on r-space grids: 0.0000002317
Total charge density g-space grids: 0.0000002317
Overlap energy of the core charge distribution: 0.00000130071725
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 825.77362954645139
Hartree energy: 1144.24660430053814
Exchange-correlation energy: -271.48513472298345
Total energy: -1106.76989451382633
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1106.769897003545793
MD| ***************************************************************************
MD| Step number 8
MD| Time [fs] 4.000000
MD| Conserved quantity [hartree] -0.110650901555E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 79.097735 155.450128
MD| Energy drift per atom [K] 0.144191781140E+00 0.185444507428E+00
MD| Potential energy [hartree] -0.110676989700E+04 -0.110677062430E+04
MD| Kinetic energy [hartree] 0.260881458329E+00 0.261627571483E+00
MD| Temperature [K] 287.538397 288.360748
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 1583
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
Extrapolation order: 3
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 : INVERSE_UPDATE
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.130E+01 0.554E+00
Est. condition number : 0.235E+01
Hotelling iter 1 1.00000000 0.188E+00 14.104 4758.292
1 OT DIIS 0.80E-01 25.5 0.00002247 -1106.7633702126 -1.11E+03
2 OT DIIS 0.80E-01 13.0 0.00001314 -1106.7633900980 -1.99E-05
3 OT DIIS 0.80E-01 13.0 0.00000709 -1106.7633996971 -9.60E-06
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -511.9999994104 0.0000005896
Core density on regular grids: 511.9999999978 -0.0000000022
Total charge density on r-space grids: 0.0000005873
Total charge density g-space grids: 0.0000005873
Overlap energy of the core charge distribution: 0.00000114282940
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 825.20110380290112
Hartree energy: 1144.66071272807517
Exchange-correlation energy: -271.32022243237407
Total energy: -1106.76339969711807
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1106.763403014377218
MD| ***************************************************************************
MD| Step number 9
MD| Time [fs] 4.500000
MD| Conserved quantity [hartree] -0.110650876768E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 79.137142 146.970907
MD| Energy drift per atom [K] 0.551852268124E+00 0.226156480838E+00
MD| Potential energy [hartree] -0.110676340301E+04 -0.110676982194E+04
MD| Kinetic energy [hartree] 0.254635338373E+00 0.260850656693E+00
MD| Temperature [K] 280.654046 287.504448
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 1584
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
Extrapolation order: 3
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 : INVERSE_UPDATE
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Lanczos converged: T threshold: 0.100E-02
Est. extremal eigenvalues: 0.128E+01 0.561E+00
Est. condition number : 0.228E+01
Hotelling iter 1 1.00000000 0.177E+00 14.092 4762.064
1 OT DIIS 0.80E-01 25.5 0.00002348 -1106.7588066066 -1.11E+03
2 OT DIIS 0.80E-01 12.9 0.00001332 -1106.7588282364 -2.16E-05
3 OT DIIS 0.80E-01 13.0 0.00000681 -1106.7588382383 -1.00E-05
*** SCF run converged in 3 steps ***
Electronic density on regular grids: -511.9999990332 0.0000009668
Core density on regular grids: 512.0000000010 0.0000000010
Total charge density on r-space grids: 0.0000009677
Total charge density g-space grids: 0.0000009677
Overlap energy of the core charge distribution: 0.00000115524331
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 825.02906302846418
Hartree energy: 1144.78886980609491
Exchange-correlation energy: -271.27177728959032
Total energy: -1106.75883823833738
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1106.758841136397677
MD| ***************************************************************************
MD| Step number 10
MD| Time [fs] 5.000000
MD| Conserved quantity [hartree] -0.110650861389E+04
MD| ---------------------------------------------------------------------------
MD| Instantaneous Averages
MD| CPU time per MD step [s] 79.102687 140.184085
MD| Energy drift per atom [K] 0.804777283685E+00 0.284018561123E+00
MD| Potential energy [hartree] -0.110675884114E+04 -0.110676872386E+04
MD| Kinetic energy [hartree] 0.250227246023E+00 0.259788315626E+00
MD| Temperature [K] 275.795534 286.333556
MD| ***************************************************************************
MD| Estimated peak process memory after this step [MiB] 1584
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 32 x 32 1868562432 100.0% 0.0% 0.0%
flops 32 x 32 x 2560 2076180480 100.0% 0.0% 0.0%
flops 22 x 32 x 32 2283798528 100.0% 0.0% 0.0%
flops 256 x 256 x 256 15300820992 100.0% 0.0% 0.0%
flops 9 x 9 x 256 35365248000 100.0% 0.0% 0.0%
flops 22 x 9 x 256 43080846336 100.0% 0.0% 0.0%
flops 9 x 22 x 256 43109130240 100.0% 0.0% 0.0%
flops 22 x 22 x 256 53605826560 100.0% 0.0% 0.0%
flops 9 x 9 x 9 79498838016 100.0% 0.0% 0.0%
flops 256 x 256 x 2560 91603599360 100.0% 0.0% 0.0%
flops 9 x 22 x 9 97165246464 100.0% 0.0% 0.0%
flops 9 x 9 x 22 97165246464 100.0% 0.0% 0.0%
flops 22 x 9 x 9 97165246464 100.0% 0.0% 0.0%
flops 2560 x 256 x 256 111736258560 100.0% 0.0% 0.0%
flops 9 x 22 x 22 118757523456 100.0% 0.0% 0.0%
flops 22 x 22 x 9 118757523456 100.0% 0.0% 0.0%
flops 22 x 9 x 22 118757523456 100.0% 0.0% 0.0%
flops 22 x 22 x 22 145148084224 100.0% 0.0% 0.0%
flops 9 x 32 x 9 150353584128 100.0% 0.0% 0.0%
flops 9 x 32 x 22 184765768704 100.0% 0.0% 0.0%
flops 22 x 32 x 9 184765768704 100.0% 0.0% 0.0%
flops 22 x 32 x 22 226349809664 100.0% 0.0% 0.0%
flops 2560 x 256 x 2560 275146342400 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 2.293827E+12 100.0% 0.0% 0.0%
flops max/rank 2.293827E+12 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 251569883 100.0% 0.0% 0.0%
number of processed stacks 254992 100.0% 0.0% 0.0%
average stack size 986.6 0.0 0.0
marketing flops 2.478196E+12
-------------------------------------------------------------------------------
# multiplications 1541
max memory usage/rank 1.684546E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate ortho REF 11006245 21.36%
1 integrate ortho REF 10345321 20.08%
2 integrate ortho REF 7415614 14.39%
2 collocate ortho REF 6859582 13.32%
0 collocate ortho REF 6082030 11.81%
0 integrate ortho REF 5266752 10.22%
3 integrate ortho REF 2371967 4.60%
3 collocate ortho REF 1676682 3.25%
4 integrate ortho REF 339043 0.66%
4 collocate ortho REF 131832 0.26%
5 integrate ortho REF 17674 0.03%
0 collocate general REF 2112 0.00%
1 integrate general REF 2112 0.00%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1584
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 2023.1, the CP2K developers group (2023).
CP2K is freely available from https://www.cp2k.org/ .
Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro;
Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro;
Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea;
Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein;
Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu;
Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano;
Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico;
Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian;
Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain;
Mundy,Christopher J.; Plessl,Christian; Watkins,Matt;
VandeVondele,Joost; Krack,Matthias; Hutter,Juerg.
The Journal of Chemical Physics, 152 (19), (2020).
CP2K: An electronic structure and molecular dynamics software package -
Quickstep: Efficient and accurate electronic structure calculations.
https://doi.org/10.1063/5.0007045
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://doi.org/10.1002/9781118670712.ch8
Schiffmann, F; VandeVondele, J.
JOURNAL OF CHEMICAL PHYSICS, 142 (24), 244117 (2015).
Efficient preconditioning of the electronic structure problem in large
scale ab initio molecular dynamics simulations.
https://doi.org/10.1063/1.4922988
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://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://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.
https://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://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://doi.org/10.1109/JPROC.2004.840301
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
https://doi.org/10.1063/1.1543154
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://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://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://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://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 0.030 0.030 1402.577 1402.577
qs_mol_dyn_low 1 2.0 0.003 0.003 1401.846 1401.846
qs_forces 11 3.9 0.002 0.002 1401.693 1401.693
qs_energies 11 4.9 0.002 0.002 1270.288 1270.288
scf_env_do_scf 11 5.9 0.002 0.002 1155.065 1155.065
velocity_verlet 10 3.0 0.002 0.002 884.445 884.445
scf_env_do_scf_inner_loop 71 6.5 0.013 0.013 848.769 848.769
rebuild_ks_matrix 82 8.1 0.001 0.001 571.466 571.466
qs_ks_build_kohn_sham_matrix 82 9.1 0.014 0.014 571.465 571.465
qs_ks_update_qs_env 82 7.5 0.001 0.001 479.135 479.135
sum_up_and_integrate 82 10.1 0.580 0.580 421.501 421.501
integrate_v_rspace 82 11.1 0.659 0.659 420.920 420.920
grid_integrate_task_list 82 12.1 413.328 413.328 413.328 413.328
qs_rho_update_rho_low 82 7.7 0.001 0.001 402.556 402.556
calculate_rho_elec 82 8.7 0.970 0.970 402.555 402.555
grid_collocate_task_list 82 9.7 388.638 388.638 388.638 388.638
dbcsr_multiply_generic 1541 12.3 0.103 0.103 377.799 377.799
multiply_cannon 1541 13.3 0.174 0.174 351.757 351.757
multiply_cannon_loop 1541 14.3 0.013 0.013 349.957 349.957
multiply_cannon_multrec 1541 15.3 349.525 349.525 349.651 349.651
init_scf_loop 11 6.9 0.000 0.000 306.230 306.230
prepare_preconditioner 11 7.9 0.000 0.000 224.929 224.929
make_preconditioner 11 8.9 0.000 0.000 224.929 224.929
make_inverse_update 10 10.0 0.001 0.001 184.080 184.080
invert_Hotelling 10 11.0 0.006 0.006 183.999 183.999
qs_scf_new_mos 71 7.5 0.000 0.000 95.498 95.498
qs_scf_loop_do_ot 71 8.5 0.002 0.002 95.498 95.498
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 93.011 93.011
qs_vxc_create 82 10.1 0.002 0.002 91.807 91.807
xc_vxc_pw_create 82 11.1 1.650 1.650 91.805 91.805
init_scf_run 11 5.9 0.002 0.002 82.187 82.187
scf_env_initial_rho_setup 11 6.9 0.001 0.001 82.185 82.185
wfi_extrapolate 11 7.9 0.001 0.001 74.791 74.791
ot_scf_mini 71 9.5 0.002 0.002 71.017 71.017
xc_rho_set_and_dset_create 82 12.1 0.569 0.569 65.513 65.513
pw_transfer 1569 12.4 0.143 0.143 59.491 59.491
fft_wrap_pw1pw2 1405 13.6 0.009 0.009 58.876 58.876
fft_wrap_pw1pw2_140 913 14.9 3.375 3.375 56.697 56.697
xc_functional_eval 82 13.1 0.001 0.001 47.537 47.537
pbe_lda_eval 82 14.1 47.536 47.536 47.536 47.536
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 38.391 38.391
xc_pw_derive 492 13.1 0.005 0.005 35.371 35.371
fft3d_s 1406 15.5 33.782 33.782 33.809 33.809
make_full_single_inverse 11 9.9 0.002 0.002 32.795 32.795
qs_energies_init_hamiltonians 11 5.9 0.000 0.000 28.527 28.527
calculate_dm_sparse 82 9.4 0.001 0.001 28.364 28.364
-------------------------------------------------------------------------------
The number of warnings for this run is : 0
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2023-07-10 16:52:49.583
***** ** *** *** ** PROGRAM RAN ON inti6013
** **** ****** PROGRAM RAN BY oserete
***** ** ** ** ** PROGRAM PROCESS ID 467251
**** ** ******* ** PROGRAM STOPPED IN /ccc/scratch/cont001/ocre/oserete/cp2
k_run
* Info: Process finished (host inti6013, process 467251)
* Warning: Collected empty callchains for 9.1% of 1st-event samples
* Info: Callchains info will be incomplete
* Info: Try to recompile your application with -fno-omit-frame-pointer or to rerun with btm=stack
* Info: Dumping samples (host inti6013, process 467251)
* Info: Dumping source info for callchain nodes (host inti6013, process 467251)
* Info: Building/writing metadata (host inti6013)
* Info: Finished collect step (host inti6013, process 467251)
Your experiment path is /ccc/scratch/cont001/ocre/oserete/cp2k_run/OV1_H2O-gga-seq-mavx2/tools/lprof_npsu_run_0
To display your profiling results:
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# LEVEL | REPORT | COMMAND #
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# Functions | Cluster-wide | maqao lprof -df xp=/ccc/scratch/cont001/ocre/oserete/cp2k_run/OV1_H2O-gga-seq-mavx2/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/ccc/scratch/cont001/ocre/oserete/cp2k_run/OV1_H2O-gga-seq-mavx2/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/ccc/scratch/cont001/ocre/oserete/cp2k_run/OV1_H2O-gga-seq-mavx2/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/ccc/scratch/cont001/ocre/oserete/cp2k_run/OV1_H2O-gga-seq-mavx2/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/ccc/scratch/cont001/ocre/oserete/cp2k_run/OV1_H2O-gga-seq-mavx2/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/ccc/scratch/cont001/ocre/oserete/cp2k_run/OV1_H2O-gga-seq-mavx2/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/ccc/scratch/cont001/ocre/oserete/cp2k_run/OV1_H2O-gga-seq-mavx2/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/ccc/scratch/cont001/ocre/oserete/cp2k_run/OV1_H2O-gga-seq-mavx2/tools/lprof_npsu_run_0 #
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