* Info: Selecting the 'perf-low-ppn' engine for node skylake
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host skylake, process 1124484) 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| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 1
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 2023-07-12 22:59:02.006
***** ** *** *** ** PROGRAM STARTED ON skylake
** **** ****** PROGRAM STARTED BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 1124484
**** ** ******* ** PROGRAM STARTED IN /tmp/cp2k_svp
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp fftw3 parallel scalapack max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jul 10 16:15:40 CEST 2023
CP2K| Program compiled on skylake
CP2K| Program compiled for Linux-intel-x86_64-minimal
CP2K| Data directory path /scratch/eoseret/cp2k-2023.1/data
CP2K| Input file name mol22_s1.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name EMSL_BASIS_SETS
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 mol22_svp
GLOBAL| Run type CELL_OPT
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 Intel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197488260 197488260 197488260 197488260
MEMORY| MemFree 146669612 146669612 146669612 146669612
MEMORY| Buffers 327580 327580 327580 327580
MEMORY| Cached 30254404 30254404 30254404 30254404
MEMORY| Slab 1540808 1540808 1540808 1540808
MEMORY| SReclaimable 1039060 1039060 1039060 1039060
MEMORY| MemLikelyFree 178290656 178290656 178290656 178290656
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: 3
- Atoms: 240
- Shell sets: 1536
- Shells: 1536
- Primitive Cartesian functions: 3168
- Cartesian basis functions: 3792
- Spherical basis functions: 3552
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.189
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 5706.849139
CELL| Vector a [angstrom]: 18.636 0.000 0.000 |a| = 18.635778
CELL| Vector b [angstrom]: -4.137 16.418 0.000 |b| = 16.931143
CELL| Vector c [angstrom]: 2.833 -4.878 18.652 |c| = 19.486412
CELL| Angle (b,c), alpha [degree]: 106.156113
CELL| Angle (a,c), beta [degree]: 81.641149
CELL| Angle (a,b), gamma [degree]: 104.141951
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 57.1 0.67952880 -1834.6484196304 -1.83E+03
2 Broy./Diag. 0.40E+00 92.8 0.34602830 -1731.9877193096 1.03E+02
3 Broy./Diag. 0.40E+00 94.1 0.05797287 -1801.3055415400 -6.93E+01
4 Broy./Diag. 0.40E+00 94.3 0.04754392 -1816.8655775120 -1.56E+01
5 Broy./Diag. 0.40E+00 94.7 0.01589236 -1826.4779073455 -9.61E+00
6 Broy./Diag. 0.40E+00 95.3 0.00385360 -1825.3928320974 1.09E+00
7 Broy./Diag. 0.40E+00 96.0 0.00295708 -1824.1117485427 1.28E+00
8 Broy./Diag. 0.40E+00 96.5 0.00179156 -1823.6547634645 4.57E-01
9 Broy./Diag. 0.40E+00 97.3 0.00469154 -1823.6626307009 -7.87E-03
10 Broy./Diag. 0.40E+00 98.0 0.00406206 -1823.6988555759 -3.62E-02
11 Broy./Diag. 0.40E+00 98.0 0.00245607 -1823.7487624414 -4.99E-02
12 Broy./Diag. 0.40E+00 98.0 0.00222342 -1823.7898116317 -4.10E-02
13 Broy./Diag. 0.40E+00 98.0 0.00029295 -1823.8131479843 -2.33E-02
14 Broy./Diag. 0.40E+00 98.0 0.00010689 -1823.8221013928 -8.95E-03
15 Broy./Diag. 0.40E+00 98.0 0.00004827 -1823.8195848239 2.52E-03
16 Broy./Diag. 0.40E+00 98.0 0.00002097 -1823.8158267112 3.76E-03
17 Broy./Diag. 0.40E+00 98.0 0.00001728 -1823.8154320012 3.95E-04
18 Broy./Diag. 0.40E+00 98.0 0.00002884 -1823.8155717779 -1.40E-04
19 Broy./Diag. 0.40E+00 98.0 0.00003006 -1823.8159902793 -4.19E-04
20 Broy./Diag. 0.40E+00 97.9 0.00001922 -1823.8162030874 -2.13E-04
21 Broy./Diag. 0.40E+00 98.0 0.00001506 -1823.8162694293 -6.63E-05
22 Broy./Diag. 0.40E+00 98.0 0.00000825 -1823.8163018142 -3.24E-05
23 Broy./Diag. 0.40E+00 98.0 0.00000781 -1823.8163103476 -8.53E-06
24 Broy./Diag. 0.40E+00 98.0 0.00000128 -1823.8162796578 3.07E-05
25 Broy./Diag. 0.40E+00 98.0 0.00000170 -1823.8162310449 4.86E-05
26 Broy./Diag. 0.40E+00 98.0 0.00000182 -1823.8162084689 2.26E-05
27 Broy./Diag. 0.40E+00 98.0 0.00000083 -1823.8161999605 8.51E-06
28 Broy./Diag. 0.40E+00 98.0 0.00000097 -1823.8161962584 3.70E-06
29 Broy./Diag. 0.40E+00 97.9 0.00000095 -1823.8161987974 -2.54E-06
30 Broy./Diag. 0.40E+00 97.9 0.00000055 -1823.8161996800 -8.83E-07
31 Broy./Diag. 0.40E+00 97.9 0.00000048 -1823.8162017407 -2.06E-06
32 Broy./Diag. 0.40E+00 97.9 0.00000025 -1823.8162028065 -1.07E-06
33 Broy./Diag. 0.40E+00 97.9 0.00000014 -1823.8162035332 -7.27E-07
34 Broy./Diag. 0.40E+00 97.9 0.00000012 -1823.8162036094 -7.62E-08
35 Broy./Diag. 0.40E+00 97.9 0.00000006 -1823.8162037456 -1.36E-07
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1119.9991406585 0.0008593415
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: 0.0008593325
Total charge density g-space grids: 0.0008593325
Overlap energy of the core charge distribution: 0.00017994163113
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1295.41149631736016
Hartree energy: 1826.80619070224202
Exchange-correlation energy: -487.64510821975199
Dispersion energy: -0.44977024778730
Total energy: -1823.81620374562817
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1823.816203074763735
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -1823.8162030748
Internal Pressure [bar] = 48574.7620668116
Used time = 3518.516
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.60132
CELL| Volume [angstrom^3]: 5768.143110
CELL| Vector a [angstrom]: 18.671 0.000 0.000 |a| = 18.670555
CELL| Vector b [angstrom]: -4.125 16.518 0.000 |b| = 17.025304
CELL| Vector c [angstrom]: 2.859 -4.864 18.703 |c| = 19.535891
CELL| Angle (b,c), alpha [degree]: 106.082870
CELL| Angle (a,c), beta [degree]: 81.585677
CELL| Angle (a,b), gamma [degree]: 104.021723
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 58.2 0.50958222 -1824.0155509650 -1.82E+03
2 Broy./Diag. 0.40E+00 93.2 0.04945422 -1828.6021783115 -4.59E+00
3 Broy./Diag. 0.40E+00 94.4 0.01149420 -1824.1204002455 4.48E+00
4 Broy./Diag. 0.40E+00 94.6 0.00281035 -1824.6859195986 -5.66E-01
5 Broy./Diag. 0.40E+00 95.0 0.00137031 -1824.2813696443 4.05E-01
6 Broy./Diag. 0.40E+00 95.6 0.00047964 -1824.3548699124 -7.35E-02
7 Broy./Diag. 0.40E+00 96.2 0.00160045 -1824.3576909475 -2.82E-03
8 Broy./Diag. 0.40E+00 96.8 0.00157460 -1824.3689112766 -1.12E-02
9 Broy./Diag. 0.40E+00 97.4 0.00048208 -1824.3705656650 -1.65E-03
10 Broy./Diag. 0.40E+00 98.1 0.00047086 -1824.3702534087 3.12E-04
11 Broy./Diag. 0.40E+00 98.1 0.00024521 -1824.3704833030 -2.30E-04
12 Broy./Diag. 0.40E+00 98.1 0.00021215 -1824.3702553521 2.28E-04
13 Broy./Diag. 0.40E+00 98.1 0.00008287 -1824.3702387869 1.66E-05
14 Broy./Diag. 0.40E+00 98.1 0.00006183 -1824.3702401994 -1.41E-06
15 Broy./Diag. 0.40E+00 98.1 0.00004636 -1824.3701891214 5.11E-05
16 Broy./Diag. 0.40E+00 98.1 0.00002931 -1824.3701066957 8.24E-05
17 Broy./Diag. 0.40E+00 98.1 0.00001730 -1824.3701218840 -1.52E-05
18 Broy./Diag. 0.40E+00 98.2 0.00000716 -1824.3701386748 -1.68E-05
19 Broy./Diag. 0.40E+00 98.1 0.00000824 -1824.3701166834 2.20E-05
20 Broy./Diag. 0.40E+00 98.1 0.00000630 -1824.3701256754 -8.99E-06
21 Broy./Diag. 0.40E+00 98.1 0.00000519 -1824.3701419332 -1.63E-05
22 Broy./Diag. 0.40E+00 98.1 0.00000345 -1824.3701466434 -4.71E-06
23 Broy./Diag. 0.40E+00 98.1 0.00000229 -1824.3701456262 1.02E-06
24 Broy./Diag. 0.40E+00 98.1 0.00000135 -1824.3701454718 1.54E-07
25 Broy./Diag. 0.40E+00 98.2 0.00000113 -1824.3701468716 -1.40E-06
26 Broy./Diag. 0.40E+00 98.2 0.00000087 -1824.3701491997 -2.33E-06
27 Broy./Diag. 0.40E+00 98.1 0.00000047 -1824.3701502176 -1.02E-06
28 Broy./Diag. 0.40E+00 98.1 0.00000041 -1824.3701491049 1.11E-06
29 Broy./Diag. 0.40E+00 98.1 0.00000031 -1824.3701479889 1.12E-06
30 Broy./Diag. 0.40E+00 98.1 0.00000026 -1824.3701481333 -1.44E-07
31 Broy./Diag. 0.40E+00 98.1 0.00000024 -1824.3701483596 -2.26E-07
32 Broy./Diag. 0.40E+00 98.1 0.00000018 -1824.3701483032 5.64E-08
33 Broy./Diag. 0.40E+00 98.1 0.00000013 -1824.3701479547 3.48E-07
34 Broy./Diag. 0.40E+00 98.1 0.00000007 -1824.3701476383 3.16E-07
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1120.0005326469 -0.0005326469
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0005326559
Total charge density g-space grids: -0.0005326559
Overlap energy of the core charge distribution: 0.00013189874126
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1288.62741529195591
Hartree energy: 1831.41512855356518
Exchange-correlation energy: -486.02753052326659
Dispersion energy: -0.44610062002253
Total energy: -1824.37014763834873
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.370147557229757
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -1824.3701475572
Internal Pressure [bar] = 23629.6327792171
Real energy change = -0.5539444825
Predicted change in energy = -0.6857166851
Scaling factor = 0.6013206885
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 3438.015
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0284979122
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1748937983
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0172960908
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 23529.6327792171
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 14217
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Step is scaled; Scaling factor = 0.82319
CELL| Volume [angstrom^3]: 5822.583035
CELL| Vector a [angstrom]: 18.694 0.000 0.000 |a| = 18.693935
CELL| Vector b [angstrom]: -4.119 16.618 0.000 |b| = 17.120789
CELL| Vector c [angstrom]: 2.890 -4.862 18.743 |c| = 19.577811
CELL| Angle (b,c), alpha [degree]: 106.056461
CELL| Angle (a,c), beta [degree]: 81.511075
CELL| Angle (a,b), gamma [degree]: 103.919700
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 58.5 0.75697931 -1824.1799767813 -1.82E+03
2 Broy./Diag. 0.40E+00 93.9 0.03831823 -1819.5610025929 4.62E+00
3 Broy./Diag. 0.40E+00 95.2 0.01017155 -1824.3382516143 -4.78E+00
4 Broy./Diag. 0.40E+00 95.5 0.00364569 -1824.0300964202 3.08E-01
5 Broy./Diag. 0.40E+00 95.9 0.00175944 -1824.6045672883 -5.74E-01
6 Broy./Diag. 0.40E+00 96.5 0.00538667 -1824.5420596160 6.25E-02
7 Broy./Diag. 0.40E+00 97.1 0.00582371 -1824.5296541817 1.24E-02
8 Broy./Diag. 0.40E+00 97.8 0.00253266 -1824.5156258176 1.40E-02
9 Broy./Diag. 0.40E+00 98.5 0.00170905 -1824.5108235262 4.80E-03
10 Broy./Diag. 0.40E+00 99.3 0.00089289 -1824.5097612901 1.06E-03
11 Broy./Diag. 0.40E+00 99.2 0.00078850 -1824.5108651091 -1.10E-03
12 Broy./Diag. 0.40E+00 99.3 0.00053354 -1824.5104997218 3.65E-04
13 Broy./Diag. 0.40E+00 99.3 0.00036630 -1824.5106324720 -1.33E-04
14 Broy./Diag. 0.40E+00 99.3 0.00005468 -1824.5112371928 -6.05E-04
15 Broy./Diag. 0.40E+00 99.3 0.00008433 -1824.5117391279 -5.02E-04
16 Broy./Diag. 0.40E+00 99.3 0.00008397 -1824.5120778640 -3.39E-04
17 Broy./Diag. 0.40E+00 99.3 0.00004248 -1824.5121622738 -8.44E-05
18 Broy./Diag. 0.40E+00 99.3 0.00003060 -1824.5121482762 1.40E-05
19 Broy./Diag. 0.40E+00 99.3 0.00002043 -1824.5121428824 5.39E-06
20 Broy./Diag. 0.40E+00 99.3 0.00001997 -1824.5121660507 -2.32E-05
21 Broy./Diag. 0.40E+00 99.3 0.00000941 -1824.5121743032 -8.25E-06
22 Broy./Diag. 0.40E+00 99.3 0.00000733 -1824.5121631410 1.12E-05
23 Broy./Diag. 0.40E+00 99.3 0.00000556 -1824.5121453146 1.78E-05
24 Broy./Diag. 0.40E+00 99.3 0.00000387 -1824.5121332035 1.21E-05
25 Broy./Diag. 0.40E+00 99.3 0.00000283 -1824.5121324177 7.86E-07
26 Broy./Diag. 0.40E+00 99.3 0.00000259 -1824.5121337623 -1.34E-06
27 Broy./Diag. 0.40E+00 99.2 0.00000211 -1824.5121281788 5.58E-06
28 Broy./Diag. 0.40E+00 99.3 0.00000163 -1824.5121253643 2.81E-06
29 Broy./Diag. 0.40E+00 99.2 0.00000116 -1824.5121254392 -7.50E-08
30 Broy./Diag. 0.40E+00 99.2 0.00000082 -1824.5121273017 -1.86E-06
31 Broy./Diag. 0.40E+00 99.2 0.00000067 -1824.5121278048 -5.03E-07
32 Broy./Diag. 0.40E+00 99.2 0.00000044 -1824.5121272492 5.56E-07
33 Broy./Diag. 0.40E+00 99.2 0.00000033 -1824.5121264819 7.67E-07
34 Broy./Diag. 0.40E+00 99.2 0.00000029 -1824.5121266979 -2.16E-07
35 Broy./Diag. 0.40E+00 99.2 0.00000018 -1824.5121271409 -4.43E-07
36 Broy./Diag. 0.40E+00 99.2 0.00000013 -1824.5121273289 -1.88E-07
37 Broy./Diag. 0.40E+00 99.2 0.00000011 -1824.5121272345 9.44E-08
38 Broy./Diag. 0.40E+00 99.2 0.00000009 -1824.5121271276 1.07E-07
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1120.0017180791 -0.0017180791
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0017180881
Total charge density g-space grids: -0.0017180881
Overlap energy of the core charge distribution: 0.00016607902287
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1287.61187394812373
Hartree energy: 1831.96086474043068
Exchange-correlation energy: -485.70351861852123
Dispersion energy: -0.44232103737770
Total energy: -1824.51212712764413
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.512127013709915
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -1824.5121270137
Internal Pressure [bar] = 21368.7326139345
Real energy change = -0.1419794565
Predicted change in energy = -0.1282598107
Scaling factor = 0.8231922401
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 3874.969
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0177556803
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1365573201
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0146575921
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 21268.7326139345
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 14806
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.48036
CELL| Volume [angstrom^3]: 5879.791628
CELL| Vector a [angstrom]: 18.729 0.000 0.000 |a| = 18.729270
CELL| Vector b [angstrom]: -4.112 16.718 0.000 |b| = 17.216244
CELL| Vector c [angstrom]: 2.923 -4.868 18.778 |c| = 19.617897
CELL| Angle (b,c), alpha [degree]: 106.053333
CELL| Angle (a,c), beta [degree]: 81.432546
CELL| Angle (a,b), gamma [degree]: 103.817670
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 58.0 0.21806982 -1824.4921636347 -1.82E+03
2 Broy./Diag. 0.40E+00 92.6 0.02694658 -1828.4671725577 -3.98E+00
3 Broy./Diag. 0.40E+00 93.8 0.00974479 -1825.0687521291 3.40E+00
4 Broy./Diag. 0.40E+00 94.1 0.00287133 -1825.0914997631 -2.27E-02
5 Broy./Diag. 0.40E+00 94.5 0.00320070 -1824.5939721206 4.98E-01
6 Broy./Diag. 0.40E+00 95.1 0.00861997 -1824.5689734171 2.50E-02
7 Broy./Diag. 0.40E+00 95.8 0.00676743 -1824.5908733270 -2.19E-02
8 Broy./Diag. 0.40E+00 96.4 0.00411380 -1824.6034279949 -1.26E-02
9 Broy./Diag. 0.40E+00 97.2 0.00308599 -1824.6109550221 -7.53E-03
10 Broy./Diag. 0.40E+00 98.0 0.00149310 -1824.6136527547 -2.70E-03
11 Broy./Diag. 0.40E+00 98.1 0.00090028 -1824.6154012710 -1.75E-03
12 Broy./Diag. 0.40E+00 98.1 0.00034491 -1824.6153418184 5.95E-05
13 Broy./Diag. 0.40E+00 98.1 0.00021328 -1824.6158342073 -4.92E-04
14 Broy./Diag. 0.40E+00 98.1 0.00018138 -1824.6149262645 9.08E-04
15 Broy./Diag. 0.40E+00 98.1 0.00010115 -1824.6148181790 1.08E-04
16 Broy./Diag. 0.40E+00 98.2 0.00005077 -1824.6140742161 7.44E-04
17 Broy./Diag. 0.40E+00 98.1 0.00005606 -1824.6137066808 3.68E-04
18 Broy./Diag. 0.40E+00 98.2 0.00004597 -1824.6135252692 1.81E-04
19 Broy./Diag. 0.40E+00 98.1 0.00003114 -1824.6134871962 3.81E-05
20 Broy./Diag. 0.40E+00 98.2 0.00003078 -1824.6134683102 1.89E-05
21 Broy./Diag. 0.40E+00 98.2 0.00002278 -1824.6134609675 7.34E-06
22 Broy./Diag. 0.40E+00 98.2 0.00001366 -1824.6134460372 1.49E-05
23 Broy./Diag. 0.40E+00 98.2 0.00000933 -1824.6134351715 1.09E-05
24 Broy./Diag. 0.40E+00 98.2 0.00000623 -1824.6134305100 4.66E-06
25 Broy./Diag. 0.40E+00 98.2 0.00000558 -1824.6134394810 -8.97E-06
26 Broy./Diag. 0.40E+00 98.2 0.00000303 -1824.6134432567 -3.78E-06
27 Broy./Diag. 0.40E+00 98.2 0.00000135 -1824.6134441048 -8.48E-07
28 Broy./Diag. 0.40E+00 98.1 0.00000204 -1824.6134390962 5.01E-06
29 Broy./Diag. 0.40E+00 98.2 0.00000147 -1824.6134399565 -8.60E-07
30 Broy./Diag. 0.40E+00 98.1 0.00000115 -1824.6134407855 -8.29E-07
31 Broy./Diag. 0.40E+00 98.2 0.00000095 -1824.6134413394 -5.54E-07
32 Broy./Diag. 0.40E+00 98.2 0.00000091 -1824.6134411188 2.21E-07
33 Broy./Diag. 0.40E+00 98.2 0.00000054 -1824.6134403339 7.85E-07
34 Broy./Diag. 0.40E+00 98.2 0.00000042 -1824.6134396850 6.49E-07
35 Broy./Diag. 0.40E+00 98.2 0.00000039 -1824.6134396213 6.37E-08
36 Broy./Diag. 0.40E+00 98.2 0.00000029 -1824.6134398292 -2.08E-07
37 Broy./Diag. 0.40E+00 98.2 0.00000020 -1824.6134400277 -1.99E-07
38 Broy./Diag. 0.40E+00 98.2 0.00000021 -1824.6134399142 1.14E-07
39 Broy./Diag. 0.40E+00 98.2 0.00000021 -1824.6134397940 1.20E-07
40 Broy./Diag. 0.40E+00 98.2 0.00000014 -1824.6134398075 -1.35E-08
41 Broy./Diag. 0.40E+00 98.2 0.00000017 -1824.6134399283 -1.21E-07
42 Broy./Diag. 0.40E+00 98.2 0.00000018 -1824.6134400299 -1.02E-07
43 Broy./Diag. 0.40E+00 98.2 0.00000012 -1824.6134401095 -7.96E-08
44 Broy./Diag. 0.40E+00 98.1 0.00000011 -1824.6134401316 -2.21E-08
45 Broy./Diag. 0.40E+00 98.2 0.00000011 -1824.6134401505 -1.89E-08
46 Broy./Diag. 0.40E+00 98.2 0.00000011 -1824.6134401838 -3.33E-08
47 Broy./Diag. 0.40E+00 98.2 0.00000008 -1824.6134402468 -6.29E-08
*** SCF run converged in 47 steps ***
Electronic density on regular grids: -1120.0063311826 -0.0063311826
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0063311916
Total charge density g-space grids: -0.0063311916
Overlap energy of the core charge distribution: 0.00015524876690
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1285.25982164054722
Hartree energy: 1833.50480125517333
Exchange-correlation energy: -485.00081475513900
Dispersion energy: -0.43821139678579
Total energy: -1824.61344024676009
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.613440263691473
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -1824.6134402637
Internal Pressure [bar] = 15493.7178161021
Real energy change = -0.1013132500
Predicted change in energy = -0.0943906286
Scaling factor = 0.4803616893
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 4712.646
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0150020089
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0916480884
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0148278389
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 15393.7178161021
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 14874
*** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED ***
*** EXITING GEOMETRY OPTIMIZATION ***
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 18 x 16 x 18 44292096 100.0% 0.0% 0.0%
flops 18 x 16 x 14 135862272 100.0% 0.0% 0.0%
flops 14 x 16 x 18 135862272 100.0% 0.0% 0.0%
flops 14 x 16 x 14 385351680 100.0% 0.0% 0.0%
flops 18 x 32 x 18 1505931264 100.0% 0.0% 0.0%
flops 18 x 32 x 14 4619317248 100.0% 0.0% 0.0%
flops 14 x 32 x 18 4619317248 100.0% 0.0% 0.0%
flops 14 x 32 x 14 13101957120 100.0% 0.0% 0.0%
flops 18 x 18 x 560 42456960000 100.0% 0.0% 0.0%
flops 18 x 14 x 560 125605831680 100.0% 0.0% 0.0%
flops 14 x 18 x 560 125605831680 100.0% 0.0% 0.0%
flops 14 x 14 x 560 360664335360 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 678.880850E+09 100.0% 0.0% 0.0%
flops max/rank 678.880850E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 4439376 100.0% 0.0% 0.0%
number of processed stacks 5146 100.0% 0.0% 0.0%
average stack size 862.7 0.0 0.0
marketing flops 2.317439E+12
-------------------------------------------------------------------------------
# multiplications 164
max memory usage/rank 14.896660E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 13 12.
MP_Allreduce 1174 9.
MP_Alltoall 3436 24827367.
MP_ISend 656 91671.
MP_IRecv 656 91671.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate general REF 22784176 20.71%
1 integrate general REF 22206656 20.18%
2 collocate general REF 14226016 12.93%
2 integrate general REF 13865488 12.60%
0 collocate general REF 13637032 12.39%
0 integrate general REF 13290504 12.08%
3 integrate general REF 4228256 3.84%
3 collocate general REF 3982640 3.62%
4 integrate general REF 951744 0.87%
4 collocate general REF 383952 0.35%
5 integrate general REF 360528 0.33%
6 integrate general REF 100912 0.09%
7 integrate general REF 9728 0.01%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 14874
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 16
MP_Bcast 164 7903.
MP_Allreduce 1591 363.
MP_Sync 173
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- 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
Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan;
Najibi, Asim; Grimme, Stefan. , 19 (48), (2017).
A look at the density functional theory zoo with the advanced GMTKN55 database
for general main group thermochemistry, kinetics and noncovalent interactions.
https://doi.org/10.1039/C7CP04913G
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
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
Grimme, S; Ehrlich, S; Goerigk, L.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional theory.
https://doi.org/10.1002/jcc.21759
Grimme, S; Antony, J; Ehrlich, S; Krieg, H.
JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
A consistent and accurate ab initio parametrization of density
functional dispersion correction (DFT-D) for the 94 elements H-Pu.
https://doi.org/10.1063/1.3382344
Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M.
PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007).
Efficient and accurate Car-Parrinello-like approach to
Born-Oppenheimer molecular dynamics.
https://doi.org/10.1103/PhysRevLett.98.066401
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
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://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://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 0.09 0.09 15557.63 15557.63
cp_cell_opt 1 2.0 0.00 0.00 15544.16 15544.16
geoopt_bfgs 1 3.0 0.00 0.00 15544.16 15544.16
cp_eval_at 4 4.0 0.00 0.00 15543.80 15543.80
qs_forces 4 5.0 0.00 0.00 15543.80 15543.80
qs_energies 4 6.0 0.03 0.03 15222.89 15222.89
scf_env_do_scf 4 7.0 0.00 0.00 15032.17 15032.17
scf_env_do_scf_inner_loop 154 8.0 0.01 0.01 15032.17 15032.17
rebuild_ks_matrix 158 9.9 0.00 0.00 7058.74 7058.74
qs_ks_build_kohn_sham_matrix 158 10.9 0.02 0.02 7058.73 7058.73
qs_ks_update_qs_env 154 9.0 0.00 0.00 6794.57 6794.57
qs_rho_update_rho_low 158 9.0 0.00 0.00 5416.11 5416.11
calculate_rho_elec 158 10.0 27.66 27.66 5416.11 5416.11
grid_collocate_task_list 158 11.0 5064.23 5064.23 5064.23 5064.23
sum_up_and_integrate 158 11.9 16.44 16.44 5025.08 5025.08
integrate_v_rspace 158 12.9 1.72 1.72 5008.64 5008.64
grid_integrate_task_list 158 13.9 4823.84 4823.84 4823.84 4823.84
qs_scf_new_mos 154 9.0 0.00 0.00 2039.10 2039.10
eigensolver 154 10.0 0.02 0.02 1902.80 1902.80
qs_vxc_create 158 11.9 0.00 0.00 1792.33 1792.33
xc_vxc_pw_create 158 12.9 222.16 222.16 1792.33 1792.33
cp_fm_syevd 157 10.9 0.00 0.00 1574.61 1574.61
cp_fm_syevd_base 157 11.9 1574.60 1574.60 1574.60 1574.60
xc_rho_set_and_dset_create 158 13.9 23.08 23.08 1434.19 1434.19
xc_functional_eval 158 14.9 0.00 0.00 1278.30 1278.30
pbe_lda_eval 158 15.9 1278.30 1278.30 1278.30 1278.30
gspace_mixing 150 9.0 25.03 25.03 916.84 916.84
broyden_mixing 150 10.0 772.31 772.31 772.32 772.32
pw_transfer 2050 12.9 0.17 0.17 732.58 732.58
fft_wrap_pw1pw2 1734 13.9 0.01 0.01 708.50 708.50
fft_wrap_pw1pw2_300 786 14.2 63.78 63.78 658.82 658.82
density_rs2pw 158 11.0 0.01 0.01 324.22 324.22
-------------------------------------------------------------------------------
The number of warnings for this run is : 0
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2023-07-13 03:18:20.040
***** ** *** *** ** PROGRAM RAN ON skylake
** **** ****** PROGRAM RAN BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 1124484
**** ** ******* ** PROGRAM STOPPED IN /tmp/cp2k_svp
* Info: Process finished (host skylake, process 1124484)
Your experiment path is /scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_0
To display your profiling results:
##########################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##########################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_0 #
##########################################################################################################################################################################
* Info: Selecting the 'perf-low-ppn' engine for node skylake
* Info: Process launched (host skylake, process 1124997)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host skylake, process 1125050) 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| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 2
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 2023-07-13 03:20:34.738
***** ** *** *** ** PROGRAM STARTED ON skylake
** **** ****** PROGRAM STARTED BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 1124997
**** ** ******* ** PROGRAM STARTED IN /tmp/cp2k_svp
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp fftw3 parallel scalapack max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jul 10 16:15:40 CEST 2023
CP2K| Program compiled on skylake
CP2K| Program compiled for Linux-intel-x86_64-minimal
CP2K| Data directory path /scratch/eoseret/cp2k-2023.1/data
CP2K| Input file name mol22_s1.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name EMSL_BASIS_SETS
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 mol22_svp
GLOBAL| Run type CELL_OPT
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 2
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 Intel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197488260 197488260 197488260 197488260
MEMORY| MemFree 158530600 158530600 158530600 158530600
MEMORY| Buffers 346084 346084 346084 346084
MEMORY| Cached 32369708 32369708 32369708 32369708
MEMORY| Slab 1653368 1653368 1653368 1653368
MEMORY| SReclaimable 1142332 1142332 1142332 1142332
MEMORY| MemLikelyFree 192388724 192388724 192388724 192388724
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
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** ... 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: 3
- Atoms: 240
- Shell sets: 1536
- Shells: 1536
- Primitive Cartesian functions: 3168
- Cartesian basis functions: 3792
- Spherical basis functions: 3552
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.189
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 5706.849139
CELL| Vector a [angstrom]: 18.636 0.000 0.000 |a| = 18.635778
CELL| Vector b [angstrom]: -4.137 16.418 0.000 |b| = 16.931143
CELL| Vector c [angstrom]: 2.833 -4.878 18.652 |c| = 19.486412
CELL| Angle (b,c), alpha [degree]: 106.156113
CELL| Angle (a,c), beta [degree]: 81.641149
CELL| Angle (a,b), gamma [degree]: 104.141951
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 30.7 0.67952880 -1834.6484196304 -1.83E+03
2 Broy./Diag. 0.40E+00 49.8 0.34602830 -1731.9877193096 1.03E+02
3 Broy./Diag. 0.40E+00 50.4 0.05797287 -1801.3055415400 -6.93E+01
4 Broy./Diag. 0.40E+00 50.5 0.04754392 -1816.8655775120 -1.56E+01
5 Broy./Diag. 0.40E+00 50.7 0.01589236 -1826.4779073455 -9.61E+00
6 Broy./Diag. 0.40E+00 51.0 0.00385360 -1825.3928320974 1.09E+00
7 Broy./Diag. 0.40E+00 51.2 0.00295708 -1824.1117485427 1.28E+00
8 Broy./Diag. 0.40E+00 51.5 0.00179156 -1823.6547634646 4.57E-01
9 Broy./Diag. 0.40E+00 51.8 0.00469153 -1823.6626307004 -7.87E-03
10 Broy./Diag. 0.40E+00 52.2 0.00406206 -1823.6988555717 -3.62E-02
11 Broy./Diag. 0.40E+00 52.2 0.00245607 -1823.7487624268 -4.99E-02
12 Broy./Diag. 0.40E+00 52.2 0.00222342 -1823.7898116160 -4.10E-02
13 Broy./Diag. 0.40E+00 52.2 0.00029295 -1823.8131479837 -2.33E-02
14 Broy./Diag. 0.40E+00 52.2 0.00010689 -1823.8221013924 -8.95E-03
15 Broy./Diag. 0.40E+00 52.2 0.00004826 -1823.8195848238 2.52E-03
16 Broy./Diag. 0.40E+00 52.2 0.00002096 -1823.8158267054 3.76E-03
17 Broy./Diag. 0.40E+00 52.2 0.00001724 -1823.8154320520 3.95E-04
18 Broy./Diag. 0.40E+00 52.2 0.00002468 -1823.8156074077 -1.75E-04
19 Broy./Diag. 0.40E+00 52.2 0.00002922 -1823.8160141312 -4.07E-04
20 Broy./Diag. 0.40E+00 52.2 0.00001852 -1823.8162106517 -1.97E-04
21 Broy./Diag. 0.40E+00 52.1 0.00001487 -1823.8162728698 -6.22E-05
22 Broy./Diag. 0.40E+00 52.1 0.00000781 -1823.8163044167 -3.15E-05
23 Broy./Diag. 0.40E+00 52.1 0.00000791 -1823.8163108485 -6.43E-06
24 Broy./Diag. 0.40E+00 52.1 0.00000139 -1823.8162787969 3.21E-05
25 Broy./Diag. 0.40E+00 52.1 0.00000179 -1823.8162304943 4.83E-05
26 Broy./Diag. 0.40E+00 52.2 0.00000211 -1823.8162087031 2.18E-05
27 Broy./Diag. 0.40E+00 52.2 0.00000107 -1823.8162000948 8.61E-06
28 Broy./Diag. 0.40E+00 52.1 0.00000086 -1823.8161957811 4.31E-06
29 Broy./Diag. 0.40E+00 52.1 0.00000067 -1823.8161988981 -3.12E-06
30 Broy./Diag. 0.40E+00 52.2 0.00000056 -1823.8161996009 -7.03E-07
31 Broy./Diag. 0.40E+00 52.1 0.00000040 -1823.8162017135 -2.11E-06
32 Broy./Diag. 0.40E+00 52.1 0.00000025 -1823.8162027700 -1.06E-06
33 Broy./Diag. 0.40E+00 52.1 0.00000016 -1823.8162035016 -7.32E-07
34 Broy./Diag. 0.40E+00 52.1 0.00000012 -1823.8162036067 -1.05E-07
35 Broy./Diag. 0.40E+00 52.1 0.00000005 -1823.8162037483 -1.42E-07
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1119.9991406585 0.0008593415
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: 0.0008593325
Total charge density g-space grids: 0.0008593325
Overlap energy of the core charge distribution: 0.00017994163113
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1295.41149630881841
Hartree energy: 1826.80619071316005
Exchange-correlation energy: -487.64510822476120
Dispersion energy: -0.44977024778733
Total energy: -1823.81620374826093
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1823.816203074759642
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -1823.8162030748
Internal Pressure [bar] = 48574.7620639108
Used time = 1874.371
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.60132
CELL| Volume [angstrom^3]: 5768.143110
CELL| Vector a [angstrom]: 18.671 0.000 0.000 |a| = 18.670555
CELL| Vector b [angstrom]: -4.125 16.518 0.000 |b| = 17.025304
CELL| Vector c [angstrom]: 2.859 -4.864 18.703 |c| = 19.535891
CELL| Angle (b,c), alpha [degree]: 106.082870
CELL| Angle (a,c), beta [degree]: 81.585677
CELL| Angle (a,b), gamma [degree]: 104.021723
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 30.9 0.50958219 -1824.0155509646 -1.82E+03
2 Broy./Diag. 0.40E+00 49.7 0.04945424 -1828.6021783030 -4.59E+00
3 Broy./Diag. 0.40E+00 50.3 0.01149420 -1824.1203995261 4.48E+00
4 Broy./Diag. 0.40E+00 50.4 0.00281262 -1824.6859136299 -5.66E-01
5 Broy./Diag. 0.40E+00 50.6 0.00138660 -1824.2813693431 4.05E-01
6 Broy./Diag. 0.40E+00 50.9 0.00063288 -1824.3548561053 -7.35E-02
7 Broy./Diag. 0.40E+00 51.2 0.00239172 -1824.3561804512 -1.32E-03
8 Broy./Diag. 0.40E+00 51.5 0.00204035 -1824.3677349122 -1.16E-02
9 Broy./Diag. 0.40E+00 51.8 0.00053531 -1824.3705695498 -2.83E-03
10 Broy./Diag. 0.40E+00 52.2 0.00051926 -1824.3702026226 3.67E-04
11 Broy./Diag. 0.40E+00 52.2 0.00026154 -1824.3705066893 -3.04E-04
12 Broy./Diag. 0.40E+00 52.2 0.00019977 -1824.3702588100 2.48E-04
13 Broy./Diag. 0.40E+00 52.2 0.00009210 -1824.3702436788 1.51E-05
14 Broy./Diag. 0.40E+00 52.2 0.00005803 -1824.3702378310 5.85E-06
15 Broy./Diag. 0.40E+00 52.2 0.00004833 -1824.3701838633 5.40E-05
16 Broy./Diag. 0.40E+00 52.2 0.00002010 -1824.3701129038 7.10E-05
17 Broy./Diag. 0.40E+00 52.2 0.00001708 -1824.3701413649 -2.85E-05
18 Broy./Diag. 0.40E+00 52.2 0.00001228 -1824.3701398704 1.49E-06
19 Broy./Diag. 0.40E+00 52.2 0.00001247 -1824.3701212953 1.86E-05
20 Broy./Diag. 0.40E+00 52.2 0.00000634 -1824.3701240991 -2.80E-06
21 Broy./Diag. 0.40E+00 52.2 0.00000553 -1824.3701394775 -1.54E-05
22 Broy./Diag. 0.40E+00 52.2 0.00000311 -1824.3701450255 -5.55E-06
23 Broy./Diag. 0.40E+00 52.2 0.00000267 -1824.3701455468 -5.21E-07
24 Broy./Diag. 0.40E+00 52.2 0.00000162 -1824.3701455657 -1.89E-08
25 Broy./Diag. 0.40E+00 52.2 0.00000110 -1824.3701461305 -5.65E-07
26 Broy./Diag. 0.40E+00 52.2 0.00000098 -1824.3701484405 -2.31E-06
27 Broy./Diag. 0.40E+00 52.2 0.00000074 -1824.3701501090 -1.67E-06
28 Broy./Diag. 0.40E+00 52.2 0.00000037 -1824.3701495426 5.66E-07
29 Broy./Diag. 0.40E+00 52.2 0.00000043 -1824.3701481395 1.40E-06
30 Broy./Diag. 0.40E+00 52.2 0.00000033 -1824.3701480339 1.06E-07
31 Broy./Diag. 0.40E+00 52.2 0.00000025 -1824.3701482593 -2.25E-07
32 Broy./Diag. 0.40E+00 52.2 0.00000018 -1824.3701483857 -1.26E-07
33 Broy./Diag. 0.40E+00 52.2 0.00000012 -1824.3701481684 2.17E-07
34 Broy./Diag. 0.40E+00 52.2 0.00000011 -1824.3701478029 3.65E-07
35 Broy./Diag. 0.40E+00 52.2 0.00000005 -1824.3701476752 1.28E-07
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1120.0005326469 -0.0005326469
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0005326559
Total charge density g-space grids: -0.0005326559
Overlap energy of the core charge distribution: 0.00013189874135
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1288.62741528485890
Hartree energy: 1831.41512853275663
Exchange-correlation energy: -486.02753053225666
Dispersion energy: -0.44610062002165
Total energy: -1824.37014767524352
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.370147557146538
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -1824.3701475571
Internal Pressure [bar] = 23629.6330407235
Real energy change = -0.5539444824
Predicted change in energy = -0.6857166854
Scaling factor = 0.6013206885
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 1879.657
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0284979122
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1748937998
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0172960908
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 23529.6330407235
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 9949
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Step is scaled; Scaling factor = 0.82319
CELL| Volume [angstrom^3]: 5822.583036
CELL| Vector a [angstrom]: 18.694 0.000 0.000 |a| = 18.693935
CELL| Vector b [angstrom]: -4.119 16.618 0.000 |b| = 17.120789
CELL| Vector c [angstrom]: 2.890 -4.862 18.743 |c| = 19.577811
CELL| Angle (b,c), alpha [degree]: 106.056461
CELL| Angle (a,c), beta [degree]: 81.511075
CELL| Angle (a,b), gamma [degree]: 103.919700
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 31.4 0.75697920 -1824.1799767776 -1.82E+03
2 Broy./Diag. 0.40E+00 50.5 0.03831808 -1819.5610023226 4.62E+00
3 Broy./Diag. 0.40E+00 51.2 0.01017087 -1824.3382519137 -4.78E+00
4 Broy./Diag. 0.40E+00 51.3 0.00363187 -1824.0300965706 3.08E-01
5 Broy./Diag. 0.40E+00 51.5 0.00170626 -1824.6045674128 -5.74E-01
6 Broy./Diag. 0.40E+00 51.7 0.00500184 -1824.5415390769 6.30E-02
7 Broy./Diag. 0.40E+00 52.0 0.00566228 -1824.5297070604 1.18E-02
8 Broy./Diag. 0.40E+00 52.3 0.00235514 -1824.5158983268 1.38E-02
9 Broy./Diag. 0.40E+00 52.7 0.00237335 -1824.5109038759 4.99E-03
10 Broy./Diag. 0.40E+00 53.1 0.00128806 -1824.5099038289 1.00E-03
11 Broy./Diag. 0.40E+00 53.0 0.00071669 -1824.5106460690 -7.42E-04
12 Broy./Diag. 0.40E+00 53.0 0.00048904 -1824.5105533171 9.28E-05
13 Broy./Diag. 0.40E+00 53.0 0.00040222 -1824.5106004326 -4.71E-05
14 Broy./Diag. 0.40E+00 53.0 0.00004213 -1824.5112148703 -6.14E-04
15 Broy./Diag. 0.40E+00 53.0 0.00003998 -1824.5117332485 -5.18E-04
16 Broy./Diag. 0.40E+00 53.0 0.00004481 -1824.5121100022 -3.77E-04
17 Broy./Diag. 0.40E+00 53.0 0.00003711 -1824.5121606699 -5.07E-05
18 Broy./Diag. 0.40E+00 53.0 0.00003565 -1824.5121406952 2.00E-05
19 Broy./Diag. 0.40E+00 53.0 0.00001694 -1824.5121496099 -8.91E-06
20 Broy./Diag. 0.40E+00 53.0 0.00001616 -1824.5121707933 -2.12E-05
21 Broy./Diag. 0.40E+00 53.0 0.00001370 -1824.5121746603 -3.87E-06
22 Broy./Diag. 0.40E+00 53.0 0.00000727 -1824.5121622391 1.24E-05
23 Broy./Diag. 0.40E+00 53.0 0.00000633 -1824.5121421481 2.01E-05
24 Broy./Diag. 0.40E+00 53.0 0.00000473 -1824.5121324153 9.73E-06
25 Broy./Diag. 0.40E+00 53.0 0.00000367 -1824.5121328735 -4.58E-07
26 Broy./Diag. 0.40E+00 53.0 0.00000289 -1824.5121342953 -1.42E-06
27 Broy./Diag. 0.40E+00 53.0 0.00000200 -1824.5121294051 4.89E-06
28 Broy./Diag. 0.40E+00 53.0 0.00000157 -1824.5121247036 4.70E-06
29 Broy./Diag. 0.40E+00 53.0 0.00000141 -1824.5121251450 -4.41E-07
30 Broy./Diag. 0.40E+00 53.0 0.00000091 -1824.5121267223 -1.58E-06
31 Broy./Diag. 0.40E+00 53.0 0.00000082 -1824.5121277527 -1.03E-06
32 Broy./Diag. 0.40E+00 53.0 0.00000066 -1824.5121271183 6.34E-07
33 Broy./Diag. 0.40E+00 53.0 0.00000042 -1824.5121264961 6.22E-07
34 Broy./Diag. 0.40E+00 53.0 0.00000030 -1824.5121266323 -1.36E-07
35 Broy./Diag. 0.40E+00 53.0 0.00000025 -1824.5121270020 -3.70E-07
36 Broy./Diag. 0.40E+00 53.0 0.00000019 -1824.5121272258 -2.24E-07
37 Broy./Diag. 0.40E+00 53.0 0.00000014 -1824.5121272154 1.04E-08
38 Broy./Diag. 0.40E+00 53.0 0.00000009 -1824.5121271372 7.82E-08
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1120.0017180791 -0.0017180791
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0017180881
Total charge density g-space grids: -0.0017180881
Overlap energy of the core charge distribution: 0.00016607902089
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1287.61187388555436
Hartree energy: 1831.96086476489836
Exchange-correlation energy: -485.70351858996554
Dispersion energy: -0.44232103736580
Total energy: -1824.51212713717996
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.512127013759482
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -1824.5121270138
Internal Pressure [bar] = 21368.7325177141
Real energy change = -0.1419794566
Predicted change in energy = -0.1282598096
Scaling factor = 0.8231922355
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 2070.256
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0177556801
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1365573197
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0146575920
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 21268.7325177141
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 10922
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.48036
CELL| Volume [angstrom^3]: 5879.791628
CELL| Vector a [angstrom]: 18.729 0.000 0.000 |a| = 18.729270
CELL| Vector b [angstrom]: -4.112 16.718 0.000 |b| = 17.216244
CELL| Vector c [angstrom]: 2.923 -4.868 18.778 |c| = 19.617897
CELL| Angle (b,c), alpha [degree]: 106.053333
CELL| Angle (a,c), beta [degree]: 81.432546
CELL| Angle (a,b), gamma [degree]: 103.817670
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 31.1 0.21806911 -1824.4921636346 -1.82E+03
2 Broy./Diag. 0.40E+00 49.8 0.02695607 -1828.4671728189 -3.98E+00
3 Broy./Diag. 0.40E+00 50.4 0.00978491 -1825.0687521829 3.40E+00
4 Broy./Diag. 0.40E+00 50.5 0.00308814 -1825.0915111271 -2.28E-02
5 Broy./Diag. 0.40E+00 50.7 0.00713999 -1824.5942964784 4.97E-01
6 Broy./Diag. 0.40E+00 51.0 0.01097298 -1824.5624308766 3.19E-02
7 Broy./Diag. 0.40E+00 51.3 0.00469016 -1824.5879831290 -2.56E-02
8 Broy./Diag. 0.40E+00 51.6 0.00374066 -1824.6002906792 -1.23E-02
9 Broy./Diag. 0.40E+00 52.0 0.00190987 -1824.6106486874 -1.04E-02
10 Broy./Diag. 0.40E+00 52.4 0.00112547 -1824.6136487710 -3.00E-03
11 Broy./Diag. 0.40E+00 52.4 0.00083088 -1824.6156121850 -1.96E-03
12 Broy./Diag. 0.40E+00 52.4 0.00060455 -1824.6156968746 -8.47E-05
13 Broy./Diag. 0.40E+00 52.4 0.00043135 -1824.6160316962 -3.35E-04
14 Broy./Diag. 0.40E+00 52.4 0.00035713 -1824.6153471204 6.85E-04
15 Broy./Diag. 0.40E+00 52.4 0.00004949 -1824.6147763830 5.71E-04
16 Broy./Diag. 0.40E+00 52.4 0.00003210 -1824.6140592013 7.17E-04
17 Broy./Diag. 0.40E+00 52.4 0.00004500 -1824.6135144525 5.45E-04
18 Broy./Diag. 0.40E+00 52.4 0.00002753 -1824.6134737575 4.07E-05
19 Broy./Diag. 0.40E+00 52.4 0.00002847 -1824.6134658338 7.92E-06
20 Broy./Diag. 0.40E+00 52.5 0.00001713 -1824.6134617130 4.12E-06
21 Broy./Diag. 0.40E+00 52.4 0.00001648 -1824.6134328727 2.88E-05
22 Broy./Diag. 0.40E+00 52.4 0.00000735 -1824.6134294942 3.38E-06
23 Broy./Diag. 0.40E+00 52.4 0.00000485 -1824.6134375595 -8.07E-06
24 Broy./Diag. 0.40E+00 52.5 0.00000415 -1824.6134468906 -9.33E-06
25 Broy./Diag. 0.40E+00 52.5 0.00000196 -1824.6134508302 -3.94E-06
26 Broy./Diag. 0.40E+00 52.4 0.00000097 -1824.6134463814 4.45E-06
27 Broy./Diag. 0.40E+00 52.5 0.00000108 -1824.6134465736 -1.92E-07
28 Broy./Diag. 0.40E+00 52.4 0.00000130 -1824.6134467931 -2.19E-07
29 Broy./Diag. 0.40E+00 52.5 0.00000085 -1824.6134455680 1.23E-06
30 Broy./Diag. 0.40E+00 52.4 0.00000079 -1824.6134442584 1.31E-06
31 Broy./Diag. 0.40E+00 52.5 0.00000075 -1824.6134421325 2.13E-06
32 Broy./Diag. 0.40E+00 52.4 0.00000056 -1824.6134415259 6.07E-07
33 Broy./Diag. 0.40E+00 52.4 0.00000034 -1824.6134413760 1.50E-07
34 Broy./Diag. 0.40E+00 52.5 0.00000031 -1824.6134411429 2.33E-07
35 Broy./Diag. 0.40E+00 52.4 0.00000031 -1824.6134406275 5.15E-07
36 Broy./Diag. 0.40E+00 52.4 0.00000012 -1824.6134401539 4.74E-07
37 Broy./Diag. 0.40E+00 52.5 0.00000014 -1824.6134399447 2.09E-07
38 Broy./Diag. 0.40E+00 52.5 0.00000019 -1824.6134400529 -1.08E-07
39 Broy./Diag. 0.40E+00 52.4 0.00000017 -1824.6134400295 2.34E-08
40 Broy./Diag. 0.40E+00 52.5 0.00000018 -1824.6134399277 1.02E-07
41 Broy./Diag. 0.40E+00 52.4 0.00000016 -1824.6134397822 1.45E-07
42 Broy./Diag. 0.40E+00 52.4 0.00000015 -1824.6134397433 3.89E-08
43 Broy./Diag. 0.40E+00 52.4 0.00000010 -1824.6134397781 -3.49E-08
44 Broy./Diag. 0.40E+00 52.4 0.00000012 -1824.6134398820 -1.04E-07
45 Broy./Diag. 0.40E+00 52.4 0.00000011 -1824.6134399474 -6.53E-08
46 Broy./Diag. 0.40E+00 52.5 0.00000006 -1824.6134398914 5.59E-08
*** SCF run converged in 46 steps ***
Electronic density on regular grids: -1120.0063311826 -0.0063311826
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0063311916
Total charge density g-space grids: -0.0063311916
Overlap energy of the core charge distribution: 0.00015524876557
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1285.25982200935778
Hartree energy: 1833.50480101134372
Exchange-correlation energy: -485.00081452480151
Dispersion energy: -0.43821139677434
Total energy: -1824.61343989143120
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.613440263766506
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -1824.6134402638
Internal Pressure [bar] = 15493.7180913841
Real energy change = -0.1013132500
Predicted change in energy = -0.0943906286
Scaling factor = 0.4803616840
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 2465.443
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0150020088
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0916480892
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0148278387
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 15393.7180913841
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 10970
*** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED ***
*** EXITING GEOMETRY OPTIMIZATION ***
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 18 x 16 x 18 44292096 100.0% 0.0% 0.0%
flops 18 x 16 x 14 135862272 100.0% 0.0% 0.0%
flops 14 x 16 x 18 135862272 100.0% 0.0% 0.0%
flops 14 x 16 x 14 385351680 100.0% 0.0% 0.0%
flops 18 x 32 x 18 1505931264 100.0% 0.0% 0.0%
flops 18 x 32 x 14 4619317248 100.0% 0.0% 0.0%
flops 14 x 32 x 18 4619317248 100.0% 0.0% 0.0%
flops 14 x 32 x 14 13101957120 100.0% 0.0% 0.0%
flops 18 x 18 x 272 20626182144 100.0% 0.0% 0.0%
flops 18 x 18 x 288 21839486976 100.0% 0.0% 0.0%
flops 18 x 14 x 272 61015127040 100.0% 0.0% 0.0%
flops 14 x 18 x 272 61015127040 100.0% 0.0% 0.0%
flops 18 x 14 x 288 64604252160 100.0% 0.0% 0.0%
flops 14 x 18 x 288 64604252160 100.0% 0.0% 0.0%
flops 14 x 14 x 272 175201144832 100.0% 0.0% 0.0%
flops 14 x 14 x 288 185507094528 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 678.960558E+09 100.0% 0.0% 0.0%
flops max/rank 341.467123E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 7090048 100.0% 0.0% 0.0%
number of processed stacks 9032 100.0% 0.0% 0.0%
average stack size 785.0 0.0 0.0
marketing flops 2.317439E+12
-------------------------------------------------------------------------------
# multiplications 164
max memory usage/rank 10.809909E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 328
MPI messages size (bytes):
total size 2.609725E+09
min size 7.729152E+06
max size 8.183808E+06
average size 7.956480E+06
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 328 2609725440
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:290 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 2 Suggested: 1 4 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 17 12.
MP_Allreduce 1182 9.
MP_Alltoall 3436 9995937.
MP_ISend 1312 1533974.
MP_IRecv 1312 1505960.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate general REF 22787120 20.71%
1 integrate general REF 22209600 20.18%
2 collocate general REF 14227464 12.93%
2 integrate general REF 13866936 12.60%
0 collocate general REF 13638432 12.39%
0 integrate general REF 13291904 12.08%
3 integrate general REF 4228544 3.84%
3 collocate general REF 3982928 3.62%
4 integrate general REF 951760 0.86%
4 collocate general REF 383968 0.35%
5 integrate general REF 360528 0.33%
6 integrate general REF 100912 0.09%
7 integrate general REF 9728 0.01%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 10970
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 16
MP_Bcast 899 5372061.
MP_Allreduce 2533 2401.
MP_Sync 173
MP_Alltoall 1734 346146522.
MP_SendRecv 2548 7296783.
MP_ISendRecv 636 27433570.
MP_Wait 636
MP_Recv 114 699891.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- 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
Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan;
Najibi, Asim; Grimme, Stefan. , 19 (48), (2017).
A look at the density functional theory zoo with the advanced GMTKN55 database
for general main group thermochemistry, kinetics and noncovalent interactions.
https://doi.org/10.1039/C7CP04913G
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
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
Grimme, S; Ehrlich, S; Goerigk, L.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional theory.
https://doi.org/10.1002/jcc.21759
Grimme, S; Antony, J; Ehrlich, S; Krieg, H.
JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
A consistent and accurate ab initio parametrization of density
functional dispersion correction (DFT-D) for the 94 elements H-Pu.
https://doi.org/10.1063/1.3382344
Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M.
PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007).
Efficient and accurate Car-Parrinello-like approach to
Born-Oppenheimer molecular dynamics.
https://doi.org/10.1103/PhysRevLett.98.066401
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
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://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://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 0.062 0.063 8296.529 8296.529
cp_cell_opt 1 2.0 0.000 0.000 8289.741 8289.742
geoopt_bfgs 1 3.0 0.003 0.003 8289.741 8289.742
cp_eval_at 4 4.0 0.003 0.005 8289.413 8289.413
qs_forces 4 5.0 0.001 0.001 8289.408 8289.408
qs_energies 4 6.0 0.019 0.019 8125.579 8125.593
scf_env_do_scf 4 7.0 0.001 0.001 8022.410 8022.411
scf_env_do_scf_inner_loop 154 8.0 0.008 0.010 8022.410 8022.410
rebuild_ks_matrix 158 9.9 0.001 0.001 3634.838 3664.810
qs_ks_build_kohn_sham_matrix 158 10.9 0.019 0.020 3634.838 3664.809
qs_ks_update_qs_env 154 9.0 0.002 0.002 3499.839 3528.680
qs_rho_update_rho_low 158 9.0 0.001 0.001 2885.252 2885.252
calculate_rho_elec 158 10.0 13.729 13.729 2885.251 2885.251
sum_up_and_integrate 158 11.9 8.134 8.153 2603.456 2633.432
integrate_v_rspace 158 12.9 0.841 0.843 2595.321 2625.317
grid_collocate_task_list 158 11.0 2540.641 2571.770 2540.641 2571.770
grid_integrate_task_list 158 13.9 2418.145 2448.119 2418.145 2448.119
qs_scf_new_mos 154 9.0 0.003 0.003 1230.279 1259.416
eigensolver 154 10.0 0.021 0.023 1141.739 1142.003
cp_fm_syevd 157 10.9 0.003 0.004 941.557 941.596
cp_fm_syevd_base 157 11.9 941.507 941.512 941.507 941.512
qs_vxc_create 158 11.9 0.002 0.003 868.427 868.522
xc_vxc_pw_create 158 12.9 109.128 109.330 868.424 868.520
xc_rho_set_and_dset_create 158 13.9 11.118 11.180 703.340 703.571
xc_functional_eval 158 14.9 0.001 0.001 638.201 638.422
pbe_lda_eval 158 15.9 638.200 638.421 638.200 638.421
pw_transfer 2050 12.9 0.179 0.184 612.947 613.165
fft_wrap_pw1pw2 1734 13.9 0.014 0.015 600.979 601.198
fft_wrap_pw1pw2_300 786 14.2 46.672 46.970 548.538 549.237
gspace_mixing 150 9.0 12.515 12.523 478.577 478.577
fft3d_ps 1734 15.9 280.271 280.954 374.197 374.246
broyden_mixing 150 10.0 361.674 364.915 365.098 365.218
density_rs2pw 158 11.0 0.010 0.011 330.744 361.926
cp_fm_cholesky_restore 462 11.0 178.634 178.661 178.634 178.661
potential_pw2rs 158 13.9 0.569 0.570 176.336 176.359
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2023-07-13 05:38:53.211
***** ** *** *** ** PROGRAM RAN ON skylake
** **** ****** PROGRAM RAN BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 1124997
**** ** ******* ** PROGRAM STOPPED IN /tmp/cp2k_svp
* Info: Process finished (host skylake, process 1124997)
* Info: Process finished (host skylake, process 1125050)
Info: 1/2 lprof instances finished
Your experiment path is /scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_1
To display your profiling results:
##########################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##########################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_1 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_1 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_1 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_1 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_1 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_1 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_1 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_1 #
##########################################################################################################################################################################
* Info: Selecting the 'perf-low-ppn' engine for node skylake
* Info: Process launched (host skylake, process 1125491)
* Info: Process launched (host skylake, process 1125496)
* Info: Process launched (host skylake, process 1125499)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host skylake, process 1125650) 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| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 4
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 2023-07-13 05:41:07.288
***** ** *** *** ** PROGRAM STARTED ON skylake
** **** ****** PROGRAM STARTED BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 1125491
**** ** ******* ** PROGRAM STARTED IN /tmp/cp2k_svp
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp fftw3 parallel scalapack max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jul 10 16:15:40 CEST 2023
CP2K| Program compiled on skylake
CP2K| Program compiled for Linux-intel-x86_64-minimal
CP2K| Data directory path /scratch/eoseret/cp2k-2023.1/data
CP2K| Input file name mol22_s1.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name EMSL_BASIS_SETS
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 mol22_svp
GLOBAL| Run type CELL_OPT
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 4
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 Intel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197488260 197488260 197488260 197488260
MEMORY| MemFree 158578884 158578884 158578884 158578884
MEMORY| Buffers 349428 349428 349428 349428
MEMORY| Cached 31841512 31841512 31841512 31841512
MEMORY| Slab 1659000 1659000 1659000 1659000
MEMORY| SReclaimable 1144848 1144848 1144848 1144848
MEMORY| MemLikelyFree 191914672 191914672 191914672 191914672
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: 3
- Atoms: 240
- Shell sets: 1536
- Shells: 1536
- Primitive Cartesian functions: 3168
- Cartesian basis functions: 3792
- Spherical basis functions: 3552
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.189
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 5706.849139
CELL| Vector a [angstrom]: 18.636 0.000 0.000 |a| = 18.635778
CELL| Vector b [angstrom]: -4.137 16.418 0.000 |b| = 16.931143
CELL| Vector c [angstrom]: 2.833 -4.878 18.652 |c| = 19.486412
CELL| Angle (b,c), alpha [degree]: 106.156113
CELL| Angle (a,c), beta [degree]: 81.641149
CELL| Angle (a,b), gamma [degree]: 104.141951
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 15.9 0.67952880 -1834.6484196304 -1.83E+03
2 Broy./Diag. 0.40E+00 25.6 0.34602830 -1731.9877193096 1.03E+02
3 Broy./Diag. 0.40E+00 25.9 0.05797287 -1801.3055415400 -6.93E+01
4 Broy./Diag. 0.40E+00 26.0 0.04754392 -1816.8655775120 -1.56E+01
5 Broy./Diag. 0.40E+00 26.0 0.01589236 -1826.4779073455 -9.61E+00
6 Broy./Diag. 0.40E+00 26.2 0.00385360 -1825.3928320974 1.09E+00
7 Broy./Diag. 0.40E+00 26.3 0.00295708 -1824.1117485428 1.28E+00
8 Broy./Diag. 0.40E+00 26.5 0.00179155 -1823.6547634652 4.57E-01
9 Broy./Diag. 0.40E+00 26.6 0.00469153 -1823.6626306989 -7.87E-03
10 Broy./Diag. 0.40E+00 26.8 0.00406206 -1823.6988555631 -3.62E-02
11 Broy./Diag. 0.40E+00 26.8 0.00245607 -1823.7487624142 -4.99E-02
12 Broy./Diag. 0.40E+00 26.8 0.00222342 -1823.7898116024 -4.10E-02
13 Broy./Diag. 0.40E+00 26.8 0.00029295 -1823.8131479833 -2.33E-02
14 Broy./Diag. 0.40E+00 26.8 0.00010689 -1823.8221013921 -8.95E-03
15 Broy./Diag. 0.40E+00 26.8 0.00004826 -1823.8195848239 2.52E-03
16 Broy./Diag. 0.40E+00 26.8 0.00002096 -1823.8158267022 3.76E-03
17 Broy./Diag. 0.40E+00 26.8 0.00001721 -1823.8154320814 3.95E-04
18 Broy./Diag. 0.40E+00 26.8 0.00002012 -1823.8156307717 -1.99E-04
19 Broy./Diag. 0.40E+00 26.8 0.00002875 -1823.8160382296 -4.07E-04
20 Broy./Diag. 0.40E+00 26.8 0.00001989 -1823.8162190517 -1.81E-04
21 Broy./Diag. 0.40E+00 26.8 0.00001523 -1823.8162760768 -5.70E-05
22 Broy./Diag. 0.40E+00 26.8 0.00000780 -1823.8163066271 -3.06E-05
23 Broy./Diag. 0.40E+00 26.8 0.00000774 -1823.8163104516 -3.82E-06
24 Broy./Diag. 0.40E+00 26.8 0.00000166 -1823.8162774844 3.30E-05
25 Broy./Diag. 0.40E+00 26.8 0.00000319 -1823.8162349563 4.25E-05
26 Broy./Diag. 0.40E+00 26.8 0.00000286 -1823.8162143578 2.06E-05
27 Broy./Diag. 0.40E+00 26.8 0.00000071 -1823.8162014636 1.29E-05
28 Broy./Diag. 0.40E+00 26.8 0.00000085 -1823.8161966982 4.77E-06
29 Broy./Diag. 0.40E+00 26.8 0.00000054 -1823.8161995285 -2.83E-06
30 Broy./Diag. 0.40E+00 26.8 0.00000052 -1823.8161997137 -1.85E-07
31 Broy./Diag. 0.40E+00 26.8 0.00000040 -1823.8162016468 -1.93E-06
32 Broy./Diag. 0.40E+00 26.8 0.00000022 -1823.8162027024 -1.06E-06
33 Broy./Diag. 0.40E+00 26.8 0.00000016 -1823.8162034153 -7.13E-07
34 Broy./Diag. 0.40E+00 26.8 0.00000011 -1823.8162035518 -1.37E-07
35 Broy./Diag. 0.40E+00 26.8 0.00000005 -1823.8162037161 -1.64E-07
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1119.9991406585 0.0008593415
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: 0.0008593325
Total charge density g-space grids: 0.0008593325
Overlap energy of the core charge distribution: 0.00017994163113
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1295.41149629590382
Hartree energy: 1826.80619076854691
Exchange-correlation energy: -487.64510823508596
Dispersion energy: -0.44977024778732
Total energy: -1823.81620371611348
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1823.816203074763735
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -1823.8162030748
Internal Pressure [bar] = 48574.7620801971
Used time = 963.246
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.60132
CELL| Volume [angstrom^3]: 5768.143110
CELL| Vector a [angstrom]: 18.671 0.000 0.000 |a| = 18.670555
CELL| Vector b [angstrom]: -4.125 16.518 0.000 |b| = 17.025304
CELL| Vector c [angstrom]: 2.859 -4.864 18.703 |c| = 19.535891
CELL| Angle (b,c), alpha [degree]: 106.082870
CELL| Angle (a,c), beta [degree]: 81.585677
CELL| Angle (a,b), gamma [degree]: 104.021723
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 16.1 0.50958216 -1824.0155509639 -1.82E+03
2 Broy./Diag. 0.40E+00 25.6 0.04945427 -1828.6021783099 -4.59E+00
3 Broy./Diag. 0.40E+00 25.9 0.01149428 -1824.1203996689 4.48E+00
4 Broy./Diag. 0.40E+00 25.9 0.00281567 -1824.6859156874 -5.66E-01
5 Broy./Diag. 0.40E+00 26.0 0.00140929 -1824.2813706421 4.05E-01
6 Broy./Diag. 0.40E+00 26.2 0.00089958 -1824.3548298199 -7.35E-02
7 Broy./Diag. 0.40E+00 26.3 0.00296217 -1824.3542117803 6.18E-04
8 Broy./Diag. 0.40E+00 26.5 0.00229738 -1824.3662485831 -1.20E-02
9 Broy./Diag. 0.40E+00 26.6 0.00050890 -1824.3705797386 -4.33E-03
10 Broy./Diag. 0.40E+00 26.8 0.00047757 -1824.3701963002 3.83E-04
11 Broy./Diag. 0.40E+00 26.8 0.00028493 -1824.3704462738 -2.50E-04
12 Broy./Diag. 0.40E+00 26.8 0.00024751 -1824.3702690533 1.77E-04
13 Broy./Diag. 0.40E+00 26.8 0.00007722 -1824.3702500477 1.90E-05
14 Broy./Diag. 0.40E+00 26.8 0.00006072 -1824.3702516221 -1.57E-06
15 Broy./Diag. 0.40E+00 26.9 0.00003946 -1824.3702098052 4.18E-05
16 Broy./Diag. 0.40E+00 26.8 0.00002240 -1824.3701116030 9.82E-05
17 Broy./Diag. 0.40E+00 26.8 0.00001183 -1824.3701298141 -1.82E-05
18 Broy./Diag. 0.40E+00 26.8 0.00000927 -1824.3701420235 -1.22E-05
19 Broy./Diag. 0.40E+00 26.8 0.00000962 -1824.3701240480 1.80E-05
20 Broy./Diag. 0.40E+00 26.8 0.00000769 -1824.3701228934 1.15E-06
21 Broy./Diag. 0.40E+00 26.8 0.00000376 -1824.3701319227 -9.03E-06
22 Broy./Diag. 0.40E+00 26.8 0.00000268 -1824.3701413426 -9.42E-06
23 Broy./Diag. 0.40E+00 26.8 0.00000199 -1824.3701466105 -5.27E-06
24 Broy./Diag. 0.40E+00 26.8 0.00000170 -1824.3701465267 8.39E-08
25 Broy./Diag. 0.40E+00 26.8 0.00000101 -1824.3701458622 6.64E-07
26 Broy./Diag. 0.40E+00 26.8 0.00000089 -1824.3701484843 -2.62E-06
27 Broy./Diag. 0.40E+00 26.8 0.00000055 -1824.3701502954 -1.81E-06
28 Broy./Diag. 0.40E+00 26.8 0.00000041 -1824.3701494753 8.20E-07
29 Broy./Diag. 0.40E+00 26.8 0.00000026 -1824.3701480968 1.38E-06
30 Broy./Diag. 0.40E+00 26.8 0.00000024 -1824.3701480438 5.30E-08
31 Broy./Diag. 0.40E+00 26.8 0.00000021 -1824.3701483380 -2.94E-07
32 Broy./Diag. 0.40E+00 26.8 0.00000015 -1824.3701482316 1.06E-07
33 Broy./Diag. 0.40E+00 26.8 0.00000010 -1824.3701478536 3.78E-07
34 Broy./Diag. 0.40E+00 26.8 0.00000007 -1824.3701475500 3.04E-07
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1120.0005326469 -0.0005326469
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0005326559
Total charge density g-space grids: -0.0005326559
Overlap energy of the core charge distribution: 0.00013189874157
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1288.62741535743953
Hartree energy: 1831.41512854813413
Exchange-correlation energy: -486.02753049498256
Dispersion energy: -0.44610062002006
Total energy: -1824.37014755000996
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.370147556917573
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -1824.3701475569
Internal Pressure [bar] = 23629.6327251015
Real energy change = -0.5539444822
Predicted change in energy = -0.6857166860
Scaling factor = 0.6013206882
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 939.479
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0284979122
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1748937981
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0172960909
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 23529.6327251015
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 4925
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Step is scaled; Scaling factor = 0.82319
CELL| Volume [angstrom^3]: 5822.583035
CELL| Vector a [angstrom]: 18.694 0.000 0.000 |a| = 18.693935
CELL| Vector b [angstrom]: -4.119 16.618 0.000 |b| = 17.120789
CELL| Vector c [angstrom]: 2.890 -4.862 18.743 |c| = 19.577811
CELL| Angle (b,c), alpha [degree]: 106.056461
CELL| Angle (a,c), beta [degree]: 81.511075
CELL| Angle (a,b), gamma [degree]: 103.919700
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 16.2 0.75697948 -1824.1799767814 -1.82E+03
2 Broy./Diag. 0.40E+00 25.9 0.03831831 -1819.5610027086 4.62E+00
3 Broy./Diag. 0.40E+00 26.3 0.01017172 -1824.3382516315 -4.78E+00
4 Broy./Diag. 0.40E+00 26.3 0.00364905 -1824.0300962990 3.08E-01
5 Broy./Diag. 0.40E+00 26.4 0.00177562 -1824.6045671981 -5.74E-01
6 Broy./Diag. 0.40E+00 26.6 0.00538959 -1824.5423994105 6.22E-02
7 Broy./Diag. 0.40E+00 26.7 0.00574902 -1824.5296970965 1.27E-02
8 Broy./Diag. 0.40E+00 26.8 0.00177627 -1824.5158053439 1.39E-02
9 Broy./Diag. 0.40E+00 27.0 0.00158496 -1824.5109084771 4.90E-03
10 Broy./Diag. 0.40E+00 27.2 0.00076518 -1824.5097088727 1.20E-03
11 Broy./Diag. 0.40E+00 27.2 0.00058786 -1824.5108193542 -1.11E-03
12 Broy./Diag. 0.40E+00 27.2 0.00044771 -1824.5105400902 2.79E-04
13 Broy./Diag. 0.40E+00 27.2 0.00050247 -1824.5107091509 -1.69E-04
14 Broy./Diag. 0.40E+00 27.2 0.00005573 -1824.5112873026 -5.78E-04
15 Broy./Diag. 0.40E+00 27.2 0.00005911 -1824.5117682321 -4.81E-04
16 Broy./Diag. 0.40E+00 27.2 0.00006806 -1824.5121164841 -3.48E-04
17 Broy./Diag. 0.40E+00 27.2 0.00004275 -1824.5121625190 -4.60E-05
18 Broy./Diag. 0.40E+00 27.2 0.00003856 -1824.5121470865 1.54E-05
19 Broy./Diag. 0.40E+00 27.2 0.00001241 -1824.5121486784 -1.59E-06
20 Broy./Diag. 0.40E+00 27.2 0.00001181 -1824.5121725296 -2.39E-05
21 Broy./Diag. 0.40E+00 27.2 0.00000979 -1824.5121691812 3.35E-06
22 Broy./Diag. 0.40E+00 27.2 0.00000588 -1824.5121568542 1.23E-05
23 Broy./Diag. 0.40E+00 27.2 0.00000576 -1824.5121391654 1.77E-05
24 Broy./Diag. 0.40E+00 27.2 0.00000364 -1824.5121317577 7.41E-06
25 Broy./Diag. 0.40E+00 27.2 0.00000271 -1824.5121328123 -1.05E-06
26 Broy./Diag. 0.40E+00 27.2 0.00000159 -1824.5121315048 1.31E-06
27 Broy./Diag. 0.40E+00 27.2 0.00000182 -1824.5121257986 5.71E-06
28 Broy./Diag. 0.40E+00 27.2 0.00000152 -1824.5121245998 1.20E-06
29 Broy./Diag. 0.40E+00 27.2 0.00000103 -1824.5121259900 -1.39E-06
30 Broy./Diag. 0.40E+00 27.2 0.00000049 -1824.5121272651 -1.28E-06
31 Broy./Diag. 0.40E+00 27.2 0.00000056 -1824.5121274076 -1.42E-07
32 Broy./Diag. 0.40E+00 27.2 0.00000040 -1824.5121269175 4.90E-07
33 Broy./Diag. 0.40E+00 27.2 0.00000038 -1824.5121265476 3.70E-07
34 Broy./Diag. 0.40E+00 27.2 0.00000029 -1824.5121268194 -2.72E-07
35 Broy./Diag. 0.40E+00 27.2 0.00000016 -1824.5121272210 -4.02E-07
36 Broy./Diag. 0.40E+00 27.2 0.00000011 -1824.5121273066 -8.56E-08
37 Broy./Diag. 0.40E+00 27.2 0.00000009 -1824.5121271440 1.63E-07
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1120.0017180790 -0.0017180790
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0017180881
Total charge density g-space grids: -0.0017180881
Overlap energy of the core charge distribution: 0.00016607902298
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1287.61187394769058
Hartree energy: 1831.96086471329204
Exchange-correlation energy: -485.70351860733916
Dispersion energy: -0.44232103738139
Total energy: -1824.51212714403732
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.512127013534155
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -1824.5121270135
Internal Pressure [bar] = 21368.7326290997
Real energy change = -0.1419794566
Predicted change in energy = -0.1282598112
Scaling factor = 0.8231922405
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 1034.374
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0177556804
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1365573203
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0146575920
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 21268.7326290997
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 5418
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.48036
CELL| Volume [angstrom^3]: 5879.791628
CELL| Vector a [angstrom]: 18.729 0.000 0.000 |a| = 18.729270
CELL| Vector b [angstrom]: -4.112 16.718 0.000 |b| = 17.216244
CELL| Vector c [angstrom]: 2.923 -4.868 18.778 |c| = 19.617897
CELL| Angle (b,c), alpha [degree]: 106.053333
CELL| Angle (a,c), beta [degree]: 81.432546
CELL| Angle (a,b), gamma [degree]: 103.817670
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 16.1 0.21807006 -1824.4921636358 -1.82E+03
2 Broy./Diag. 0.40E+00 25.6 0.02694870 -1828.4671721698 -3.98E+00
3 Broy./Diag. 0.40E+00 25.9 0.00975500 -1825.0687529894 3.40E+00
4 Broy./Diag. 0.40E+00 26.0 0.00288371 -1825.0914992978 -2.27E-02
5 Broy./Diag. 0.40E+00 26.1 0.00431450 -1824.5940125330 4.97E-01
6 Broy./Diag. 0.40E+00 26.2 0.01011617 -1824.5664214550 2.76E-02
7 Broy./Diag. 0.40E+00 26.4 0.00639953 -1824.5896425305 -2.32E-02
8 Broy./Diag. 0.40E+00 26.5 0.00361038 -1824.6021987047 -1.26E-02
9 Broy./Diag. 0.40E+00 26.7 0.00192268 -1824.6108354103 -8.64E-03
10 Broy./Diag. 0.40E+00 26.9 0.00127589 -1824.6139885497 -3.15E-03
11 Broy./Diag. 0.40E+00 26.9 0.00087587 -1824.6154170829 -1.43E-03
12 Broy./Diag. 0.40E+00 26.9 0.00041641 -1824.6156508516 -2.34E-04
13 Broy./Diag. 0.40E+00 26.9 0.00031795 -1824.6156300189 2.08E-05
14 Broy./Diag. 0.40E+00 26.9 0.00021388 -1824.6150313941 5.99E-04
15 Broy./Diag. 0.40E+00 26.9 0.00010341 -1824.6147839031 2.47E-04
16 Broy./Diag. 0.40E+00 26.9 0.00003043 -1824.6140743218 7.10E-04
17 Broy./Diag. 0.40E+00 27.0 0.00002064 -1824.6136157781 4.59E-04
18 Broy./Diag. 0.40E+00 27.0 0.00002490 -1824.6134906881 1.25E-04
19 Broy./Diag. 0.40E+00 27.0 0.00002399 -1824.6134650779 2.56E-05
20 Broy./Diag. 0.40E+00 27.0 0.00001922 -1824.6134520705 1.30E-05
21 Broy./Diag. 0.40E+00 27.0 0.00001435 -1824.6134405962 1.15E-05
22 Broy./Diag. 0.40E+00 26.9 0.00001223 -1824.6134254321 1.52E-05
23 Broy./Diag. 0.40E+00 26.9 0.00000804 -1824.6134295220 -4.09E-06
24 Broy./Diag. 0.40E+00 27.0 0.00000699 -1824.6134415905 -1.21E-05
25 Broy./Diag. 0.40E+00 27.0 0.00000363 -1824.6134471149 -5.52E-06
26 Broy./Diag. 0.40E+00 26.9 0.00000258 -1824.6134463235 7.91E-07
27 Broy./Diag. 0.40E+00 27.0 0.00000185 -1824.6134425226 3.80E-06
28 Broy./Diag. 0.40E+00 27.0 0.00000088 -1824.6134427027 -1.80E-07
29 Broy./Diag. 0.40E+00 27.0 0.00000113 -1824.6134434235 -7.21E-07
30 Broy./Diag. 0.40E+00 27.0 0.00000085 -1824.6134433219 1.02E-07
31 Broy./Diag. 0.40E+00 26.9 0.00000082 -1824.6134426517 6.70E-07
32 Broy./Diag. 0.40E+00 26.9 0.00000061 -1824.6134413556 1.30E-06
33 Broy./Diag. 0.40E+00 27.0 0.00000050 -1824.6134405889 7.67E-07
34 Broy./Diag. 0.40E+00 27.0 0.00000039 -1824.6134405312 5.77E-08
35 Broy./Diag. 0.40E+00 27.0 0.00000029 -1824.6134405986 -6.74E-08
36 Broy./Diag. 0.40E+00 27.0 0.00000020 -1824.6134404873 1.11E-07
37 Broy./Diag. 0.40E+00 27.0 0.00000012 -1824.6134402482 2.39E-07
38 Broy./Diag. 0.40E+00 27.0 0.00000009 -1824.6134400367 2.11E-07
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1120.0063311827 -0.0063311827
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0063311917
Total charge density g-space grids: -0.0063311917
Overlap energy of the core charge distribution: 0.00015524876723
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1285.25982184712120
Hartree energy: 1833.50480109187356
Exchange-correlation energy: -485.00081458838525
Dispersion energy: -0.43821139680423
Total energy: -1824.61344003674981
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.613440263680559
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -1824.6134402637
Internal Pressure [bar] = 15493.7175405081
Real energy change = -0.1013132501
Predicted change in energy = -0.0943906284
Scaling factor = 0.4803616911
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 1051.104
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0150020089
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0916480860
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0148278389
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 15393.7175405081
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 5499
*** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED ***
*** EXITING GEOMETRY OPTIMIZATION ***
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 18 x 16 x 18 44292096 100.0% 0.0% 0.0%
flops 14 x 16 x 18 135862272 100.0% 0.0% 0.0%
flops 18 x 16 x 14 135862272 100.0% 0.0% 0.0%
flops 14 x 16 x 14 385351680 100.0% 0.0% 0.0%
flops 18 x 32 x 18 1505931264 100.0% 0.0% 0.0%
flops 14 x 32 x 18 4619317248 100.0% 0.0% 0.0%
flops 18 x 32 x 14 4619317248 100.0% 0.0% 0.0%
flops 14 x 32 x 14 13101957120 100.0% 0.0% 0.0%
flops 18 x 18 x 272 19364189184 100.0% 0.0% 0.0%
flops 18 x 18 x 288 20503259136 100.0% 0.0% 0.0%
flops 18 x 14 x 272 57266592768 100.0% 0.0% 0.0%
flops 14 x 18 x 272 57266592768 100.0% 0.0% 0.0%
flops 18 x 14 x 288 60635215872 100.0% 0.0% 0.0%
flops 14 x 18 x 288 60635215872 100.0% 0.0% 0.0%
flops 14 x 14 x 272 164431267840 100.0% 0.0% 0.0%
flops 14 x 14 x 288 174103695360 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 638.753920E+09 100.0% 0.0% 0.0%
flops max/rank 162.463997E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6764336 100.0% 0.0% 0.0%
number of processed stacks 9208 100.0% 0.0% 0.0%
average stack size 734.6 0.0 0.0
marketing flops 2.176133E+12
-------------------------------------------------------------------------------
# multiplications 154
max memory usage/rank 5.435834E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 1232
MPI messages size (bytes):
total size 5.028795E+09
min size 3.864576E+06
max size 14.942976E+06
average size 4.081814E+06
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 1220 4853452800
4194304 < size <= 16777216 12 175342080
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 17 12.
MP_Allreduce 1112 9.
MP_Alltoall 3226 4973572.
MP_ISend 1232 1059997.
MP_IRecv 1232 1005066.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate general REF 21359840 20.71%
1 integrate general REF 20782320 20.15%
2 collocate general REF 13335112 12.93%
2 integrate general REF 12974584 12.58%
0 collocate general REF 12785480 12.40%
0 integrate general REF 12436072 12.06%
3 integrate general REF 3981232 3.86%
3 collocate general REF 3732736 3.62%
4 integrate general REF 927648 0.90%
5 integrate general REF 360528 0.35%
4 collocate general REF 359856 0.35%
6 integrate general REF 100912 0.10%
7 integrate general REF 9728 0.01%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 5499
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 16
MP_Bcast 893 5408156.
MP_Allreduce 2431 2500.
MP_Sync 163
MP_Alltoall 1972 145080953.
MP_SendRecv 3156 1844500.
MP_ISendRecv 1332 3565907.
MP_Wait 3764
MP_ISend 1824 14309053.
MP_IRecv 1824 14309053.
MP_Recv 155 671272.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- 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
Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan;
Najibi, Asim; Grimme, Stefan. , 19 (48), (2017).
A look at the density functional theory zoo with the advanced GMTKN55 database
for general main group thermochemistry, kinetics and noncovalent interactions.
https://doi.org/10.1039/C7CP04913G
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
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
Grimme, S; Ehrlich, S; Goerigk, L.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional theory.
https://doi.org/10.1002/jcc.21759
Grimme, S; Antony, J; Ehrlich, S; Krieg, H.
JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
A consistent and accurate ab initio parametrization of density
functional dispersion correction (DFT-D) for the 94 elements H-Pu.
https://doi.org/10.1063/1.3382344
Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M.
PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007).
Efficient and accurate Car-Parrinello-like approach to
Born-Oppenheimer molecular dynamics.
https://doi.org/10.1103/PhysRevLett.98.066401
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
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://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://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 0.034 3991.082 3991.082
cp_cell_opt 1 2.0 0.000 0.000 3988.216 3988.217
geoopt_bfgs 1 3.0 0.002 0.002 3988.216 3988.217
cp_eval_at 4 4.0 0.002 0.005 3987.980 3987.980
qs_forces 4 5.0 0.001 0.001 3987.974 3987.975
qs_energies 4 6.0 0.010 0.011 3904.610 3904.614
scf_env_do_scf 4 7.0 0.000 0.001 3851.104 3851.116
scf_env_do_scf_inner_loop 144 8.0 0.006 0.009 3851.103 3851.115
rebuild_ks_matrix 148 9.9 0.001 0.001 1789.492 1789.502
qs_ks_build_kohn_sham_matrix 148 10.9 0.016 0.017 1789.491 1789.501
qs_ks_update_qs_env 144 9.0 0.001 0.001 1717.765 1717.774
qs_rho_update_rho_low 148 9.0 0.001 0.001 1364.920 1364.923
calculate_rho_elec 148 10.0 6.171 6.183 1364.919 1364.922
sum_up_and_integrate 148 11.9 3.866 3.878 1293.671 1293.677
integrate_v_rspace 148 12.9 0.004 0.004 1289.805 1289.815
grid_collocate_task_list 148 11.0 1193.618 1194.783 1193.618 1194.783
grid_integrate_task_list 148 13.9 1135.718 1137.335 1135.718 1137.335
qs_scf_new_mos 144 9.0 0.003 0.003 577.444 577.699
eigensolver 144 10.0 0.017 0.021 545.404 545.712
cp_fm_syevd 147 10.9 0.003 0.004 439.271 439.371
cp_fm_syevd_base 147 11.9 439.236 439.310 439.236 439.310
qs_vxc_create 148 11.9 0.002 0.002 413.027 413.128
xc_vxc_pw_create 148 12.9 50.985 51.010 413.024 413.126
xc_rho_set_and_dset_create 148 13.9 5.415 5.437 332.574 332.883
pw_transfer 1920 12.9 0.147 0.157 310.262 310.519
fft_wrap_pw1pw2 1624 13.9 0.011 0.012 304.546 304.803
xc_functional_eval 148 14.9 0.001 0.001 298.703 298.987
pbe_lda_eval 148 15.9 298.702 298.986 298.702 298.986
fft_wrap_pw1pw2_300 736 14.2 22.416 22.584 277.520 277.920
gspace_mixing 140 9.0 5.837 5.846 227.062 227.062
fft3d_ps 1624 15.9 134.267 134.810 199.259 199.680
broyden_mixing 140 10.0 169.232 169.778 169.992 170.079
density_rs2pw 148 11.0 0.008 0.009 163.706 165.809
potential_pw2rs 148 13.9 0.293 0.296 151.033 151.052
rs_pw_transfer 1192 13.4 0.012 0.013 112.208 114.270
cp_fm_cholesky_restore 432 11.0 95.678 99.320 95.678 99.320
-------------------------------------------------------------------------------
The number of warnings for this run is : 0
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2023-07-13 06:47:39.867
***** ** *** *** ** PROGRAM RAN ON skylake
** **** ****** PROGRAM RAN BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 1125491
**** ** ******* ** PROGRAM STOPPED IN /tmp/cp2k_svp
* Info: Process finished (host skylake, process 1125491)
* Info: Process finished (host skylake, process 1125499)
* Info: Process finished (host skylake, process 1125496)
* Info: Process finished (host skylake, process 1125650)
Info: 3/4 lprof instances finished
Your experiment path is /scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_2
To display your profiling results:
##########################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##########################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_2 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_2 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_2 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_2 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_2 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_2 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_2 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_2 #
##########################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node skylake
* Info: Process launched (host skylake, process 1126215)
* Info: Process launched (host skylake, process 1126217)
* Info: Process launched (host skylake, process 1126219)
* Info: Process launched (host skylake, process 1126220)
* Info: Process launched (host skylake, process 1126221)
* Info: Process launched (host skylake, process 1126222)
* Info: Process launched (host skylake, process 1126227)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host skylake, process 1126229) 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| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 8
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 2023-07-13 06:49:55.661
***** ** *** *** ** PROGRAM STARTED ON skylake
** **** ****** PROGRAM STARTED BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 1126229
**** ** ******* ** PROGRAM STARTED IN /tmp/cp2k_svp
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp fftw3 parallel scalapack max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jul 10 16:15:40 CEST 2023
CP2K| Program compiled on skylake
CP2K| Program compiled for Linux-intel-x86_64-minimal
CP2K| Data directory path /scratch/eoseret/cp2k-2023.1/data
CP2K| Input file name mol22_s1.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name EMSL_BASIS_SETS
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 mol22_svp
GLOBAL| Run type CELL_OPT
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 8
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 Intel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197488260 197488260 197488260 197488260
MEMORY| MemFree 157800956 157800956 157800956 157800956
MEMORY| Buffers 351476 351476 351476 351476
MEMORY| Cached 32027356 32027356 32027356 32027356
MEMORY| Slab 1659096 1659096 1659096 1659096
MEMORY| SReclaimable 1148148 1148148 1148148 1148148
MEMORY| MemLikelyFree 191327936 191327936 191327936 191327936
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: 3
- Atoms: 240
- Shell sets: 1536
- Shells: 1536
- Primitive Cartesian functions: 3168
- Cartesian basis functions: 3792
- Spherical basis functions: 3552
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.189
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 5706.849139
CELL| Vector a [angstrom]: 18.636 0.000 0.000 |a| = 18.635778
CELL| Vector b [angstrom]: -4.137 16.418 0.000 |b| = 16.931143
CELL| Vector c [angstrom]: 2.833 -4.878 18.652 |c| = 19.486412
CELL| Angle (b,c), alpha [degree]: 106.156113
CELL| Angle (a,c), beta [degree]: 81.641149
CELL| Angle (a,b), gamma [degree]: 104.141951
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 9.0 0.67952880 -1834.6484196304 -1.83E+03
2 Broy./Diag. 0.40E+00 14.0 0.34602830 -1731.9877193096 1.03E+02
3 Broy./Diag. 0.40E+00 14.1 0.05797287 -1801.3055415400 -6.93E+01
4 Broy./Diag. 0.40E+00 14.1 0.04754392 -1816.8655775120 -1.56E+01
5 Broy./Diag. 0.40E+00 14.2 0.01589236 -1826.4779073455 -9.61E+00
6 Broy./Diag. 0.40E+00 14.3 0.00385360 -1825.3928320974 1.09E+00
7 Broy./Diag. 0.40E+00 14.3 0.00295708 -1824.1117485428 1.28E+00
8 Broy./Diag. 0.40E+00 14.4 0.00179156 -1823.6547634650 4.57E-01
9 Broy./Diag. 0.40E+00 14.5 0.00469154 -1823.6626306990 -7.87E-03
10 Broy./Diag. 0.40E+00 14.6 0.00406206 -1823.6988555599 -3.62E-02
11 Broy./Diag. 0.40E+00 14.6 0.00245607 -1823.7487623875 -4.99E-02
12 Broy./Diag. 0.40E+00 14.6 0.00222342 -1823.7898115738 -4.10E-02
13 Broy./Diag. 0.40E+00 14.6 0.00029295 -1823.8131479822 -2.33E-02
14 Broy./Diag. 0.40E+00 14.6 0.00010689 -1823.8221013912 -8.95E-03
15 Broy./Diag. 0.40E+00 14.6 0.00004826 -1823.8195848244 2.52E-03
16 Broy./Diag. 0.40E+00 14.6 0.00002096 -1823.8158267040 3.76E-03
17 Broy./Diag. 0.40E+00 14.6 0.00001723 -1823.8154320676 3.95E-04
18 Broy./Diag. 0.40E+00 14.6 0.00002245 -1823.8156195536 -1.87E-04
19 Broy./Diag. 0.40E+00 14.6 0.00002877 -1823.8160249338 -4.05E-04
20 Broy./Diag. 0.40E+00 14.6 0.00001878 -1823.8162144128 -1.89E-04
21 Broy./Diag. 0.40E+00 14.6 0.00001493 -1823.8162743780 -6.00E-05
22 Broy./Diag. 0.40E+00 14.6 0.00000763 -1823.8163055005 -3.11E-05
23 Broy./Diag. 0.40E+00 14.6 0.00000788 -1823.8163108080 -5.31E-06
24 Broy./Diag. 0.40E+00 14.6 0.00000142 -1823.8162782546 3.26E-05
25 Broy./Diag. 0.40E+00 14.6 0.00000247 -1823.8162315989 4.67E-05
26 Broy./Diag. 0.40E+00 14.6 0.00000260 -1823.8162104326 2.12E-05
27 Broy./Diag. 0.40E+00 14.6 0.00000084 -1823.8162006714 9.76E-06
28 Broy./Diag. 0.40E+00 14.6 0.00000083 -1823.8161959292 4.74E-06
29 Broy./Diag. 0.40E+00 14.6 0.00000056 -1823.8161991526 -3.22E-06
30 Broy./Diag. 0.40E+00 14.6 0.00000056 -1823.8161995092 -3.57E-07
31 Broy./Diag. 0.40E+00 14.6 0.00000041 -1823.8162016435 -2.13E-06
32 Broy./Diag. 0.40E+00 14.6 0.00000024 -1823.8162027089 -1.07E-06
33 Broy./Diag. 0.40E+00 14.6 0.00000016 -1823.8162034490 -7.40E-07
34 Broy./Diag. 0.40E+00 14.6 0.00000012 -1823.8162035748 -1.26E-07
35 Broy./Diag. 0.40E+00 14.6 0.00000005 -1823.8162037319 -1.57E-07
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1119.9991406585 0.0008593415
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: 0.0008593325
Total charge density g-space grids: 0.0008593325
Overlap energy of the core charge distribution: 0.00017994163113
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1295.41149630225937
Hartree energy: 1826.80619074238712
Exchange-correlation energy: -487.64510823110322
Dispersion energy: -0.44977024778733
Total energy: -1823.81620373193505
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1823.816203074764644
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -1823.8162030748
Internal Pressure [bar] = 48574.7620714518
Used time = 524.535
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.60132
CELL| Volume [angstrom^3]: 5768.143110
CELL| Vector a [angstrom]: 18.671 0.000 0.000 |a| = 18.670555
CELL| Vector b [angstrom]: -4.125 16.518 0.000 |b| = 17.025304
CELL| Vector c [angstrom]: 2.859 -4.864 18.703 |c| = 19.535891
CELL| Angle (b,c), alpha [degree]: 106.082870
CELL| Angle (a,c), beta [degree]: 81.585677
CELL| Angle (a,b), gamma [degree]: 104.021723
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 9.0 0.50958218 -1824.0155509643 -1.82E+03
2 Broy./Diag. 0.40E+00 13.9 0.04945425 -1828.6021783006 -4.59E+00
3 Broy./Diag. 0.40E+00 14.0 0.01149423 -1824.1203997682 4.48E+00
4 Broy./Diag. 0.40E+00 14.1 0.00281353 -1824.6859169514 -5.66E-01
5 Broy./Diag. 0.40E+00 14.1 0.00139354 -1824.2813716945 4.05E-01
6 Broy./Diag. 0.40E+00 14.2 0.00071422 -1824.3548477123 -7.35E-02
7 Broy./Diag. 0.40E+00 14.3 0.00257912 -1824.3554676725 -6.20E-04
8 Broy./Diag. 0.40E+00 14.3 0.00212408 -1824.3671944068 -1.17E-02
9 Broy./Diag. 0.40E+00 14.4 0.00054251 -1824.3705723437 -3.38E-03
10 Broy./Diag. 0.40E+00 14.5 0.00051194 -1824.3701934335 3.79E-04
11 Broy./Diag. 0.40E+00 14.5 0.00026728 -1824.3704913540 -2.98E-04
12 Broy./Diag. 0.40E+00 14.5 0.00020472 -1824.3702595380 2.32E-04
13 Broy./Diag. 0.40E+00 14.5 0.00008092 -1824.3702467060 1.28E-05
14 Broy./Diag. 0.40E+00 14.5 0.00006096 -1824.3702411508 5.56E-06
15 Broy./Diag. 0.40E+00 14.5 0.00004856 -1824.3701868300 5.43E-05
16 Broy./Diag. 0.40E+00 14.5 0.00001944 -1824.3701121276 7.47E-05
17 Broy./Diag. 0.40E+00 14.5 0.00001486 -1824.3701451215 -3.30E-05
18 Broy./Diag. 0.40E+00 14.5 0.00001075 -1824.3701396410 5.48E-06
19 Broy./Diag. 0.40E+00 14.5 0.00000991 -1824.3701198393 1.98E-05
20 Broy./Diag. 0.40E+00 14.5 0.00000686 -1824.3701235545 -3.72E-06
21 Broy./Diag. 0.40E+00 14.5 0.00000510 -1824.3701374299 -1.39E-05
22 Broy./Diag. 0.40E+00 14.5 0.00000276 -1824.3701438789 -6.45E-06
23 Broy./Diag. 0.40E+00 14.5 0.00000252 -1824.3701464629 -2.58E-06
24 Broy./Diag. 0.40E+00 14.5 0.00000184 -1824.3701460613 4.02E-07
25 Broy./Diag. 0.40E+00 14.5 0.00000123 -1824.3701459375 1.24E-07
26 Broy./Diag. 0.40E+00 14.5 0.00000091 -1824.3701485733 -2.64E-06
27 Broy./Diag. 0.40E+00 14.5 0.00000051 -1824.3701502080 -1.63E-06
28 Broy./Diag. 0.40E+00 14.5 0.00000036 -1824.3701495142 6.94E-07
29 Broy./Diag. 0.40E+00 14.5 0.00000036 -1824.3701480618 1.45E-06
30 Broy./Diag. 0.40E+00 14.5 0.00000029 -1824.3701480298 3.20E-08
31 Broy./Diag. 0.40E+00 14.5 0.00000023 -1824.3701482927 -2.63E-07
32 Broy./Diag. 0.40E+00 14.6 0.00000016 -1824.3701484067 -1.14E-07
33 Broy./Diag. 0.40E+00 14.5 0.00000012 -1824.3701481266 2.80E-07
34 Broy./Diag. 0.40E+00 14.5 0.00000009 -1824.3701477113 4.15E-07
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1120.0005326469 -0.0005326469
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0005326559
Total charge density g-space grids: -0.0005326559
Overlap energy of the core charge distribution: 0.00013189874145
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1288.62741523996056
Hartree energy: 1831.41512855819883
Exchange-correlation energy: -486.02753054887842
Dispersion energy: -0.44610062002086
Total energy: -1824.37014771132090
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.370147557019891
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -1824.3701475570
Internal Pressure [bar] = 23629.6327818400
Real energy change = -0.5539444823
Predicted change in energy = -0.6857166856
Scaling factor = 0.6013206883
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 508.439
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0284979122
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1748937983
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0172960908
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 23529.6327818400
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 2877
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Step is scaled; Scaling factor = 0.82319
CELL| Volume [angstrom^3]: 5822.583035
CELL| Vector a [angstrom]: 18.694 0.000 0.000 |a| = 18.693935
CELL| Vector b [angstrom]: -4.119 16.618 0.000 |b| = 17.120789
CELL| Vector c [angstrom]: 2.890 -4.862 18.743 |c| = 19.577811
CELL| Angle (b,c), alpha [degree]: 106.056461
CELL| Angle (a,c), beta [degree]: 81.511075
CELL| Angle (a,b), gamma [degree]: 103.919700
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 9.1 0.75697942 -1824.1799767802 -1.82E+03
2 Broy./Diag. 0.40E+00 14.1 0.03831826 -1819.5610027136 4.62E+00
3 Broy./Diag. 0.40E+00 14.3 0.01017206 -1824.3382515293 -4.78E+00
4 Broy./Diag. 0.40E+00 14.3 0.00365564 -1824.0300962626 3.08E-01
5 Broy./Diag. 0.40E+00 14.4 0.00188680 -1824.6045670207 -5.74E-01
6 Broy./Diag. 0.40E+00 14.4 0.00599860 -1824.5431029659 6.15E-02
7 Broy./Diag. 0.40E+00 14.5 0.00621322 -1824.5298929386 1.32E-02
8 Broy./Diag. 0.40E+00 14.6 0.00220834 -1824.5157777621 1.41E-02
9 Broy./Diag. 0.40E+00 14.7 0.00146399 -1824.5109556761 4.82E-03
10 Broy./Diag. 0.40E+00 14.8 0.00081048 -1824.5097202137 1.24E-03
11 Broy./Diag. 0.40E+00 14.8 0.00068633 -1824.5109423925 -1.22E-03
12 Broy./Diag. 0.40E+00 14.8 0.00034126 -1824.5103554006 5.87E-04
13 Broy./Diag. 0.40E+00 14.8 0.00021439 -1824.5109598666 -6.04E-04
14 Broy./Diag. 0.40E+00 14.8 0.00010516 -1824.5113619538 -4.02E-04
15 Broy./Diag. 0.40E+00 14.8 0.00007779 -1824.5118253937 -4.63E-04
16 Broy./Diag. 0.40E+00 14.8 0.00007646 -1824.5120891087 -2.64E-04
17 Broy./Diag. 0.40E+00 14.8 0.00002966 -1824.5121523070 -6.32E-05
18 Broy./Diag. 0.40E+00 14.8 0.00003216 -1824.5121353748 1.69E-05
19 Broy./Diag. 0.40E+00 14.8 0.00002022 -1824.5121484920 -1.31E-05
20 Broy./Diag. 0.40E+00 14.8 0.00001601 -1824.5121755561 -2.71E-05
21 Broy./Diag. 0.40E+00 14.8 0.00001113 -1824.5121719414 3.61E-06
22 Broy./Diag. 0.40E+00 14.8 0.00000760 -1824.5121597635 1.22E-05
23 Broy./Diag. 0.40E+00 14.8 0.00000532 -1824.5121416305 1.81E-05
24 Broy./Diag. 0.40E+00 14.8 0.00000345 -1824.5121316651 9.97E-06
25 Broy./Diag. 0.40E+00 14.8 0.00000287 -1824.5121336249 -1.96E-06
26 Broy./Diag. 0.40E+00 14.8 0.00000171 -1824.5121318285 1.80E-06
27 Broy./Diag. 0.40E+00 14.8 0.00000166 -1824.5121256942 6.13E-06
28 Broy./Diag. 0.40E+00 14.8 0.00000128 -1824.5121250035 6.91E-07
29 Broy./Diag. 0.40E+00 14.8 0.00000110 -1824.5121263155 -1.31E-06
30 Broy./Diag. 0.40E+00 14.8 0.00000089 -1824.5121272776 -9.62E-07
31 Broy./Diag. 0.40E+00 14.8 0.00000067 -1824.5121275086 -2.31E-07
32 Broy./Diag. 0.40E+00 14.8 0.00000046 -1824.5121270351 4.73E-07
33 Broy./Diag. 0.40E+00 14.8 0.00000032 -1824.5121266277 4.07E-07
34 Broy./Diag. 0.40E+00 14.8 0.00000022 -1824.5121267398 -1.12E-07
35 Broy./Diag. 0.40E+00 14.8 0.00000018 -1824.5121271511 -4.11E-07
36 Broy./Diag. 0.40E+00 14.8 0.00000008 -1824.5121272912 -1.40E-07
*** SCF run converged in 36 steps ***
Electronic density on regular grids: -1120.0017180791 -0.0017180791
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0017180881
Total charge density g-space grids: -0.0017180881
Overlap energy of the core charge distribution: 0.00016607902231
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1287.61187372774270
Hartree energy: 1831.96086482378951
Exchange-correlation energy: -485.70351864505460
Dispersion energy: -0.44232103736811
Total energy: -1824.51212729119061
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.512127013830423
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -1824.5121270138
Internal Pressure [bar] = 21368.7324987768
Real energy change = -0.1419794568
Predicted change in energy = -0.1282598105
Scaling factor = 0.8231922407
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 547.503
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0177556803
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1365573206
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0146575919
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 21268.7324987768
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 3106
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.48036
CELL| Volume [angstrom^3]: 5879.791628
CELL| Vector a [angstrom]: 18.729 0.000 0.000 |a| = 18.729270
CELL| Vector b [angstrom]: -4.112 16.718 0.000 |b| = 17.216244
CELL| Vector c [angstrom]: 2.923 -4.868 18.778 |c| = 19.617897
CELL| Angle (b,c), alpha [degree]: 106.053333
CELL| Angle (a,c), beta [degree]: 81.432546
CELL| Angle (a,b), gamma [degree]: 103.817670
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 9.0 0.21807003 -1824.4921636393 -1.82E+03
2 Broy./Diag. 0.40E+00 13.9 0.02694799 -1828.4671710935 -3.98E+00
3 Broy./Diag. 0.40E+00 14.1 0.00975065 -1825.0687533292 3.40E+00
4 Broy./Diag. 0.40E+00 14.1 0.00287160 -1825.0915020046 -2.27E-02
5 Broy./Diag. 0.40E+00 14.2 0.00356251 -1824.5940204785 4.97E-01
6 Broy./Diag. 0.40E+00 14.2 0.00819017 -1824.5672481777 2.68E-02
7 Broy./Diag. 0.40E+00 14.3 0.00572416 -1824.5906140500 -2.34E-02
8 Broy./Diag. 0.40E+00 14.4 0.00333764 -1824.6066103664 -1.60E-02
9 Broy./Diag. 0.40E+00 14.5 0.00267707 -1824.6118349289 -5.22E-03
10 Broy./Diag. 0.40E+00 14.6 0.00147817 -1824.6139826392 -2.15E-03
11 Broy./Diag. 0.40E+00 14.6 0.00096806 -1824.6155066470 -1.52E-03
12 Broy./Diag. 0.40E+00 14.6 0.00044835 -1824.6155530593 -4.64E-05
13 Broy./Diag. 0.40E+00 14.6 0.00027684 -1824.6158143154 -2.61E-04
14 Broy./Diag. 0.40E+00 14.6 0.00021217 -1824.6149707488 8.44E-04
15 Broy./Diag. 0.40E+00 14.6 0.00008648 -1824.6148351940 1.36E-04
16 Broy./Diag. 0.40E+00 14.6 0.00003554 -1824.6141269848 7.08E-04
17 Broy./Diag. 0.40E+00 14.6 0.00005552 -1824.6137457042 3.81E-04
18 Broy./Diag. 0.40E+00 14.6 0.00004358 -1824.6135293365 2.16E-04
19 Broy./Diag. 0.40E+00 14.6 0.00002797 -1824.6134777813 5.16E-05
20 Broy./Diag. 0.40E+00 14.6 0.00002631 -1824.6134775174 2.64E-07
21 Broy./Diag. 0.40E+00 14.6 0.00002006 -1824.6134714030 6.11E-06
22 Broy./Diag. 0.40E+00 14.6 0.00001531 -1824.6134533629 1.80E-05
23 Broy./Diag. 0.40E+00 14.6 0.00001071 -1824.6134341629 1.92E-05
24 Broy./Diag. 0.40E+00 14.6 0.00000656 -1824.6134287496 5.41E-06
25 Broy./Diag. 0.40E+00 14.6 0.00000584 -1824.6134387074 -9.96E-06
26 Broy./Diag. 0.40E+00 14.6 0.00000320 -1824.6134431907 -4.48E-06
27 Broy./Diag. 0.40E+00 14.6 0.00000192 -1824.6134436091 -4.18E-07
28 Broy./Diag. 0.40E+00 14.6 0.00000176 -1824.6134390632 4.55E-06
29 Broy./Diag. 0.40E+00 14.6 0.00000133 -1824.6134395361 -4.73E-07
30 Broy./Diag. 0.40E+00 14.6 0.00000128 -1824.6134403524 -8.16E-07
31 Broy./Diag. 0.40E+00 14.6 0.00000087 -1824.6134412385 -8.86E-07
32 Broy./Diag. 0.40E+00 14.6 0.00000075 -1824.6134409891 2.49E-07
33 Broy./Diag. 0.40E+00 14.6 0.00000059 -1824.6134402861 7.03E-07
34 Broy./Diag. 0.40E+00 14.6 0.00000041 -1824.6134396349 6.51E-07
35 Broy./Diag. 0.40E+00 14.6 0.00000039 -1824.6134396282 6.71E-09
36 Broy./Diag. 0.40E+00 14.6 0.00000026 -1824.6134398405 -2.12E-07
37 Broy./Diag. 0.40E+00 14.6 0.00000017 -1824.6134400576 -2.17E-07
38 Broy./Diag. 0.40E+00 14.6 0.00000020 -1824.6134399300 1.28E-07
39 Broy./Diag. 0.40E+00 14.6 0.00000013 -1824.6134398451 8.49E-08
40 Broy./Diag. 0.40E+00 14.6 0.00000014 -1824.6134398670 -2.19E-08
41 Broy./Diag. 0.40E+00 14.6 0.00000009 -1824.6134399693 -1.02E-07
*** SCF run converged in 41 steps ***
Electronic density on regular grids: -1120.0063311827 -0.0063311827
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0063311917
Total charge density g-space grids: -0.0063311917
Overlap energy of the core charge distribution: 0.00015524876732
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1285.25982195597339
Hartree energy: 1833.50480105471797
Exchange-correlation energy: -485.00081459257973
Dispersion energy: -0.43821139680870
Total energy: -1824.61343996925234
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.613440263496386
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -1824.6134402635
Internal Pressure [bar] = 15493.7180540040
Real energy change = -0.1013132497
Predicted change in energy = -0.0943906288
Scaling factor = 0.4803616840
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 613.400
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0150020089
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0916480878
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0148278390
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 15393.7180540040
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 3154
*** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED ***
*** EXITING GEOMETRY OPTIMIZATION ***
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 18 x 16 x 18 44292096 100.0% 0.0% 0.0%
flops 18 x 16 x 14 135862272 100.0% 0.0% 0.0%
flops 14 x 16 x 18 135862272 100.0% 0.0% 0.0%
flops 14 x 16 x 14 385351680 100.0% 0.0% 0.0%
flops 18 x 32 x 18 1505931264 100.0% 0.0% 0.0%
flops 18 x 32 x 14 4619317248 100.0% 0.0% 0.0%
flops 14 x 32 x 18 4619317248 100.0% 0.0% 0.0%
flops 18 x 18 x 144 10383012864 100.0% 0.0% 0.0%
flops 18 x 18 x 160 11536680960 100.0% 0.0% 0.0%
flops 14 x 32 x 14 13101957120 100.0% 0.0% 0.0%
flops 18 x 18 x 128 18458689536 100.0% 0.0% 0.0%
flops 18 x 14 x 144 30712421376 100.0% 0.0% 0.0%
flops 14 x 18 x 144 30712421376 100.0% 0.0% 0.0%
flops 18 x 14 x 160 34124912640 100.0% 0.0% 0.0%
flops 14 x 18 x 160 34124912640 100.0% 0.0% 0.0%
flops 18 x 14 x 128 54599860224 100.0% 0.0% 0.0%
flops 14 x 18 x 128 54599860224 100.0% 0.0% 0.0%
flops 14 x 14 x 144 88183968768 100.0% 0.0% 0.0%
flops 14 x 14 x 160 97982187520 100.0% 0.0% 0.0%
flops 14 x 14 x 128 156771500032 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 646.738319E+09 100.0% 0.0% 0.0%
flops max/rank 83.679279E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 11868704 100.0% 0.0% 0.0%
number of processed stacks 26643 100.0% 0.0% 0.0%
average stack size 445.5 0.0 0.0
marketing flops 2.204394E+12
-------------------------------------------------------------------------------
# multiplications 156
max memory usage/rank 3.108700E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 6240
MPI messages size (bytes):
total size 10.312497E+09
min size 892.928000E+03
max size 7.461120E+06
average size 1.652644E+06
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 6168 9786470400
4194304 < size <= 16777216 72 526026240
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:290 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 8 Suggested: 9 16 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 21 12.
MP_Allreduce 1134 9.
MP_Alltoall 3268 2234595.
MP_ISend 2496 614417.
MP_IRecv 2496 558986.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate general REF 21642960 20.71%
1 integrate general REF 21065440 20.15%
2 collocate general REF 13512400 12.93%
2 integrate general REF 13151872 12.58%
0 collocate general REF 12959592 12.40%
0 integrate general REF 12606344 12.06%
3 integrate general REF 4034880 3.86%
3 collocate general REF 3782544 3.62%
4 integrate general REF 932448 0.89%
4 collocate general REF 364656 0.35%
5 integrate general REF 360528 0.34%
6 integrate general REF 100912 0.10%
7 integrate general REF 9728 0.01%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 3154
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 16
MP_Bcast 895 5396071.
MP_Allreduce 2453 2478.
MP_Sync 165
MP_Alltoall 1998 72602782.
MP_SendRecv 5062 1324189.
MP_ISendRecv 3150 1783027.
MP_Wait 6846
MP_ISend 3080 6424390.
MP_IRecv 3080 6424390.
MP_Recv 195 686710.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- 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
Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan;
Najibi, Asim; Grimme, Stefan. , 19 (48), (2017).
A look at the density functional theory zoo with the advanced GMTKN55 database
for general main group thermochemistry, kinetics and noncovalent interactions.
https://doi.org/10.1039/C7CP04913G
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
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
Grimme, S; Ehrlich, S; Goerigk, L.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional theory.
https://doi.org/10.1002/jcc.21759
Grimme, S; Antony, J; Ehrlich, S; Krieg, H.
JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
A consistent and accurate ab initio parametrization of density
functional dispersion correction (DFT-D) for the 94 elements H-Pu.
https://doi.org/10.1063/1.3382344
Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M.
PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007).
Efficient and accurate Car-Parrinello-like approach to
Born-Oppenheimer molecular dynamics.
https://doi.org/10.1103/PhysRevLett.98.066401
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
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://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://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 0.027 0.039 2195.414 2195.415
cp_cell_opt 1 2.0 0.000 0.000 2193.887 2193.889
geoopt_bfgs 1 3.0 0.002 0.002 2193.887 2193.889
cp_eval_at 4 4.0 0.001 0.005 2193.655 2193.655
qs_forces 4 5.0 0.001 0.001 2193.650 2193.650
qs_energies 4 6.0 0.000 0.000 2150.549 2150.557
scf_env_do_scf 4 7.0 0.000 0.001 2121.253 2121.278
scf_env_do_scf_inner_loop 146 8.0 0.005 0.009 2121.253 2121.278
rebuild_ks_matrix 150 9.9 0.001 0.001 950.984 951.023
qs_ks_build_kohn_sham_matrix 150 10.9 0.016 0.017 950.984 951.022
qs_ks_update_qs_env 146 9.0 0.001 0.001 913.240 913.278
qs_rho_update_rho_low 150 9.0 0.001 0.001 718.008 718.034
calculate_rho_elec 150 10.0 3.130 3.143 718.007 718.033
sum_up_and_integrate 150 11.9 2.017 2.034 689.084 689.137
integrate_v_rspace 150 12.9 0.003 0.004 687.067 687.118
grid_collocate_task_list 150 11.0 612.071 616.336 612.071 616.336
grid_integrate_task_list 150 13.9 580.320 583.332 580.320 583.332
qs_scf_new_mos 146 9.0 0.002 0.003 388.639 388.901
eigensolver 146 10.0 0.014 0.019 369.742 369.880
cp_fm_syevd 149 10.9 0.002 0.003 304.156 305.580
cp_fm_syevd_base 149 11.9 304.085 305.569 304.085 305.569
qs_vxc_create 150 11.9 0.002 0.002 219.219 219.264
xc_vxc_pw_create 150 12.9 26.554 26.647 219.217 219.262
xc_rho_set_and_dset_create 150 13.9 2.945 2.974 173.023 173.301
pw_transfer 1946 12.9 0.136 0.144 163.636 163.967
fft_wrap_pw1pw2 1646 13.9 0.011 0.011 160.618 160.922
xc_functional_eval 150 14.9 0.001 0.001 151.471 151.781
pbe_lda_eval 150 15.9 151.470 151.780 151.470 151.780
fft_wrap_pw1pw2_300 746 14.2 11.773 11.918 146.387 146.877
gspace_mixing 142 9.0 2.959 2.960 119.986 119.986
fft3d_ps 1646 15.9 64.418 64.614 107.596 108.035
density_rs2pw 150 11.0 0.008 0.009 101.781 105.495
potential_pw2rs 150 13.9 0.141 0.144 102.063 102.103
rs_pw_transfer 1208 13.4 0.011 0.012 95.797 99.537
broyden_mixing 142 10.0 89.701 90.183 90.516 91.159
cp_fm_cholesky_restore 438 11.0 60.087 62.790 60.087 62.790
rs_pw_transfer_PW2RS_300 154 15.8 9.792 10.086 55.117 55.312
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2023-07-13 07:26:31.583
***** ** *** *** ** PROGRAM RAN ON skylake
** **** ****** PROGRAM RAN BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 1126229
**** ** ******* ** PROGRAM STOPPED IN /tmp/cp2k_svp
* Info: Process finished (host skylake, process 1126215)
* Info: Process finished (host skylake, process 1126220)
* Info: Process finished (host skylake, process 1126227)
* Info: Process finished (host skylake, process 1126222)
* Info: Process finished (host skylake, process 1126229)
* Info: Process finished (host skylake, process 1126221)
* Info: Process finished (host skylake, process 1126217)
* Info: Process finished (host skylake, process 1126219)
Info: 7/8 lprof instances finished
Your experiment path is /scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_3
To display your profiling results:
##########################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##########################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_3 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_3 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_3 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_3 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_3 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_3 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_3 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_3 #
##########################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node skylake
* Info: Process launched (host skylake, process 1127200)
* Info: Process launched (host skylake, process 1127203)
* Info: Process launched (host skylake, process 1127202)
* Info: Process launched (host skylake, process 1127204)
* Info: Process launched (host skylake, process 1127208)
* Info: Process launched (host skylake, process 1127209)
* Info: Process launched (host skylake, process 1127212)
* Info: Process launched (host skylake, process 1127215)
* Info: Process launched (host skylake, process 1127214)
* Info: Process launched (host skylake, process 1127218)
* Info: Process launched (host skylake, process 1127220)
* Info: Process launched (host skylake, process 1127222)
* Info: Process launched (host skylake, process 1127223)
* Info: Process launched (host skylake, process 1127226)
* Info: Process launched (host skylake, process 1127228)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host skylake, process 1127230) 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| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 16
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 2023-07-13 07:28:48.784
***** ** *** *** ** PROGRAM STARTED ON skylake
** **** ****** PROGRAM STARTED BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 1127200
**** ** ******* ** PROGRAM STARTED IN /tmp/cp2k_svp
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp fftw3 parallel scalapack max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jul 10 16:15:40 CEST 2023
CP2K| Program compiled on skylake
CP2K| Program compiled for Linux-intel-x86_64-minimal
CP2K| Data directory path /scratch/eoseret/cp2k-2023.1/data
CP2K| Input file name mol22_s1.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name EMSL_BASIS_SETS
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 mol22_svp
GLOBAL| Run type CELL_OPT
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 16
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 Intel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197488260 197488260 197488260 197488260
MEMORY| MemFree 156325960 156325960 156325960 156325960
MEMORY| Buffers 353324 353324 353324 353324
MEMORY| Cached 32290304 32290304 32290304 32290304
MEMORY| Slab 1663520 1663520 1663520 1663520
MEMORY| SReclaimable 1152212 1152212 1152212 1152212
MEMORY| MemLikelyFree 190121800 190121800 190121800 190121800
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: 3
- Atoms: 240
- Shell sets: 1536
- Shells: 1536
- Primitive Cartesian functions: 3168
- Cartesian basis functions: 3792
- Spherical basis functions: 3552
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.189
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 5706.849139
CELL| Vector a [angstrom]: 18.636 0.000 0.000 |a| = 18.635778
CELL| Vector b [angstrom]: -4.137 16.418 0.000 |b| = 16.931143
CELL| Vector c [angstrom]: 2.833 -4.878 18.652 |c| = 19.486412
CELL| Angle (b,c), alpha [degree]: 106.156113
CELL| Angle (a,c), beta [degree]: 81.641149
CELL| Angle (a,b), gamma [degree]: 104.141951
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 4.8 0.67952880 -1834.6484196304 -1.83E+03
2 Broy./Diag. 0.40E+00 7.4 0.34602830 -1731.9877193096 1.03E+02
3 Broy./Diag. 0.40E+00 7.4 0.05797287 -1801.3055415400 -6.93E+01
4 Broy./Diag. 0.40E+00 7.5 0.04754392 -1816.8655775120 -1.56E+01
5 Broy./Diag. 0.40E+00 7.5 0.01589236 -1826.4779073455 -9.61E+00
6 Broy./Diag. 0.40E+00 7.5 0.00385360 -1825.3928320974 1.09E+00
7 Broy./Diag. 0.40E+00 7.5 0.00295708 -1824.1117485428 1.28E+00
8 Broy./Diag. 0.40E+00 7.6 0.00179156 -1823.6547634654 4.57E-01
9 Broy./Diag. 0.40E+00 7.6 0.00469153 -1823.6626306984 -7.87E-03
10 Broy./Diag. 0.40E+00 7.7 0.00406206 -1823.6988555605 -3.62E-02
11 Broy./Diag. 0.40E+00 7.7 0.00245607 -1823.7487624106 -4.99E-02
12 Broy./Diag. 0.40E+00 7.7 0.00222342 -1823.7898115984 -4.10E-02
13 Broy./Diag. 0.40E+00 7.7 0.00029295 -1823.8131479832 -2.33E-02
14 Broy./Diag. 0.40E+00 7.7 0.00010689 -1823.8221013920 -8.95E-03
15 Broy./Diag. 0.40E+00 7.7 0.00004827 -1823.8195848241 2.52E-03
16 Broy./Diag. 0.40E+00 7.7 0.00002096 -1823.8158267050 3.76E-03
17 Broy./Diag. 0.40E+00 7.7 0.00001724 -1823.8154320569 3.95E-04
18 Broy./Diag. 0.40E+00 7.7 0.00002384 -1823.8156115624 -1.80E-04
19 Broy./Diag. 0.40E+00 7.7 0.00002899 -1823.8160176807 -4.06E-04
20 Broy./Diag. 0.40E+00 7.7 0.00001832 -1823.8162117723 -1.94E-04
21 Broy./Diag. 0.40E+00 7.7 0.00001515 -1823.8162733853 -6.16E-05
22 Broy./Diag. 0.40E+00 7.7 0.00000764 -1823.8163047764 -3.14E-05
23 Broy./Diag. 0.40E+00 7.7 0.00000780 -1823.8163108571 -6.08E-06
24 Broy./Diag. 0.40E+00 7.7 0.00000137 -1823.8162786398 3.22E-05
25 Broy./Diag. 0.40E+00 7.7 0.00000224 -1823.8162311710 4.75E-05
26 Broy./Diag. 0.40E+00 7.7 0.00000248 -1823.8162096282 2.15E-05
27 Broy./Diag. 0.40E+00 7.7 0.00000104 -1823.8162003783 9.25E-06
28 Broy./Diag. 0.40E+00 7.7 0.00000087 -1823.8161957249 4.65E-06
29 Broy./Diag. 0.40E+00 7.7 0.00000060 -1823.8161990360 -3.31E-06
30 Broy./Diag. 0.40E+00 7.7 0.00000054 -1823.8161994312 -3.95E-07
31 Broy./Diag. 0.40E+00 7.7 0.00000041 -1823.8162016195 -2.19E-06
32 Broy./Diag. 0.40E+00 7.7 0.00000025 -1823.8162027074 -1.09E-06
33 Broy./Diag. 0.40E+00 7.7 0.00000016 -1823.8162034609 -7.54E-07
34 Broy./Diag. 0.40E+00 7.7 0.00000012 -1823.8162035813 -1.20E-07
35 Broy./Diag. 0.40E+00 7.7 0.00000005 -1823.8162037355 -1.54E-07
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1119.9991406585 0.0008593415
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: 0.0008593325
Total charge density g-space grids: 0.0008593325
Overlap energy of the core charge distribution: 0.00017994163113
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1295.41149630675318
Hartree energy: 1826.80619073197590
Exchange-correlation energy: -487.64510822876650
Dispersion energy: -0.44977024778733
Total energy: -1823.81620373551573
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1823.816203074765099
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -1823.8162030748
Internal Pressure [bar] = 48574.7620698607
Used time = 276.172
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.60132
CELL| Volume [angstrom^3]: 5768.143110
CELL| Vector a [angstrom]: 18.671 0.000 0.000 |a| = 18.670555
CELL| Vector b [angstrom]: -4.125 16.518 0.000 |b| = 17.025304
CELL| Vector c [angstrom]: 2.859 -4.864 18.703 |c| = 19.535891
CELL| Angle (b,c), alpha [degree]: 106.082870
CELL| Angle (a,c), beta [degree]: 81.585677
CELL| Angle (a,b), gamma [degree]: 104.021723
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.8 0.50958218 -1824.0155509644 -1.82E+03
2 Broy./Diag. 0.40E+00 7.3 0.04945425 -1828.6021783012 -4.59E+00
3 Broy./Diag. 0.40E+00 7.4 0.01149426 -1824.1204000809 4.48E+00
4 Broy./Diag. 0.40E+00 7.4 0.00281344 -1824.6859185462 -5.66E-01
5 Broy./Diag. 0.40E+00 7.4 0.00139242 -1824.2813713782 4.05E-01
6 Broy./Diag. 0.40E+00 7.5 0.00069870 -1824.3548515701 -7.35E-02
7 Broy./Diag. 0.40E+00 7.5 0.00257538 -1824.3557871098 -9.36E-04
8 Broy./Diag. 0.40E+00 7.6 0.00214170 -1824.3674361060 -1.16E-02
9 Broy./Diag. 0.40E+00 7.6 0.00046862 -1824.3705691441 -3.13E-03
10 Broy./Diag. 0.40E+00 7.7 0.00039483 -1824.3701959245 3.73E-04
11 Broy./Diag. 0.40E+00 7.7 0.00019292 -1824.3705014260 -3.06E-04
12 Broy./Diag. 0.40E+00 7.7 0.00016064 -1824.3702583881 2.43E-04
13 Broy./Diag. 0.40E+00 7.7 0.00005882 -1824.3702457292 1.27E-05
14 Broy./Diag. 0.40E+00 7.7 0.00003781 -1824.3702299300 1.58E-05
15 Broy./Diag. 0.40E+00 7.7 0.00003883 -1824.3701585665 7.14E-05
16 Broy./Diag. 0.40E+00 7.7 0.00002013 -1824.3701138635 4.47E-05
17 Broy./Diag. 0.40E+00 7.7 0.00001515 -1824.3701417564 -2.79E-05
18 Broy./Diag. 0.40E+00 7.7 0.00001087 -1824.3701377565 4.00E-06
19 Broy./Diag. 0.40E+00 7.7 0.00000935 -1824.3701214575 1.63E-05
20 Broy./Diag. 0.40E+00 7.7 0.00000621 -1824.3701256700 -4.21E-06
21 Broy./Diag. 0.40E+00 7.7 0.00000530 -1824.3701370995 -1.14E-05
22 Broy./Diag. 0.40E+00 7.7 0.00000284 -1824.3701434137 -6.31E-06
23 Broy./Diag. 0.40E+00 7.7 0.00000208 -1824.3701461214 -2.71E-06
24 Broy./Diag. 0.40E+00 7.7 0.00000170 -1824.3701459822 1.39E-07
25 Broy./Diag. 0.40E+00 7.7 0.00000100 -1824.3701464359 -4.54E-07
26 Broy./Diag. 0.40E+00 7.7 0.00000092 -1824.3701487953 -2.36E-06
27 Broy./Diag. 0.40E+00 7.7 0.00000057 -1824.3701501713 -1.38E-06
28 Broy./Diag. 0.40E+00 7.7 0.00000037 -1824.3701492867 8.85E-07
29 Broy./Diag. 0.40E+00 7.7 0.00000038 -1824.3701480846 1.20E-06
30 Broy./Diag. 0.40E+00 7.7 0.00000026 -1824.3701480737 1.09E-08
31 Broy./Diag. 0.40E+00 7.7 0.00000024 -1824.3701482695 -1.96E-07
32 Broy./Diag. 0.40E+00 7.7 0.00000015 -1824.3701483141 -4.47E-08
33 Broy./Diag. 0.40E+00 7.7 0.00000009 -1824.3701480332 2.81E-07
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1120.0005326469 -0.0005326469
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0005326559
Total charge density g-space grids: -0.0005326559
Overlap energy of the core charge distribution: 0.00013189874140
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1288.62741492308851
Hartree energy: 1831.41512855289238
Exchange-correlation energy: -486.02753054862728
Dispersion energy: -0.44610062002112
Total energy: -1824.37014803324837
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.370147557059227
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -1824.3701475571
Internal Pressure [bar] = 23629.6327555237
Real energy change = -0.5539444823
Predicted change in energy = -0.6857166855
Scaling factor = 0.6013206884
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 260.744
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0284979122
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1748937982
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0172960908
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 23529.6327555237
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1748
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Step is scaled; Scaling factor = 0.82319
CELL| Volume [angstrom^3]: 5822.583035
CELL| Vector a [angstrom]: 18.694 0.000 0.000 |a| = 18.693935
CELL| Vector b [angstrom]: -4.119 16.618 0.000 |b| = 17.120789
CELL| Vector c [angstrom]: 2.890 -4.862 18.743 |c| = 19.577811
CELL| Angle (b,c), alpha [degree]: 106.056461
CELL| Angle (a,c), beta [degree]: 81.511075
CELL| Angle (a,b), gamma [degree]: 103.919700
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 4.8 0.75698011 -1824.1799767815 -1.82E+03
2 Broy./Diag. 0.40E+00 7.4 0.03831824 -1819.5610025105 4.62E+00
3 Broy./Diag. 0.40E+00 7.5 0.01017184 -1824.3382516119 -4.78E+00
4 Broy./Diag. 0.40E+00 7.5 0.00364691 -1824.0300963902 3.08E-01
5 Broy./Diag. 0.40E+00 7.6 0.00180445 -1824.6045673692 -5.74E-01
6 Broy./Diag. 0.40E+00 7.6 0.00595578 -1824.5417038461 6.29E-02
7 Broy./Diag. 0.40E+00 7.6 0.00704385 -1824.5295614519 1.21E-02
8 Broy./Diag. 0.40E+00 7.7 0.00285503 -1824.5164876256 1.31E-02
9 Broy./Diag. 0.40E+00 7.7 0.00258701 -1824.5111335944 5.35E-03
10 Broy./Diag. 0.40E+00 7.8 0.00135806 -1824.5099341611 1.20E-03
11 Broy./Diag. 0.40E+00 7.8 0.00087679 -1824.5105498308 -6.16E-04
12 Broy./Diag. 0.40E+00 7.8 0.00062957 -1824.5106532597 -1.03E-04
13 Broy./Diag. 0.40E+00 7.8 0.00041573 -1824.5103766282 2.77E-04
14 Broy./Diag. 0.40E+00 7.8 0.00003556 -1824.5111957418 -8.19E-04
15 Broy./Diag. 0.40E+00 7.8 0.00006940 -1824.5117017659 -5.06E-04
16 Broy./Diag. 0.40E+00 7.8 0.00006797 -1824.5120528173 -3.51E-04
17 Broy./Diag. 0.40E+00 7.8 0.00004685 -1824.5121414850 -8.87E-05
18 Broy./Diag. 0.40E+00 7.8 0.00002944 -1824.5121529887 -1.15E-05
19 Broy./Diag. 0.40E+00 7.8 0.00002253 -1824.5121495981 3.39E-06
20 Broy./Diag. 0.40E+00 7.8 0.00001885 -1824.5121571447 -7.55E-06
21 Broy./Diag. 0.40E+00 7.8 0.00001230 -1824.5121701618 -1.30E-05
22 Broy./Diag. 0.40E+00 7.8 0.00000822 -1824.5121679259 2.24E-06
23 Broy./Diag. 0.40E+00 7.8 0.00000621 -1824.5121519398 1.60E-05
24 Broy./Diag. 0.40E+00 7.8 0.00000419 -1824.5121348222 1.71E-05
25 Broy./Diag. 0.40E+00 7.8 0.00000352 -1824.5121340310 7.91E-07
26 Broy./Diag. 0.40E+00 7.8 0.00000205 -1824.5121343559 -3.25E-07
27 Broy./Diag. 0.40E+00 7.8 0.00000168 -1824.5121307539 3.60E-06
28 Broy./Diag. 0.40E+00 7.8 0.00000142 -1824.5121270023 3.75E-06
29 Broy./Diag. 0.40E+00 7.8 0.00000131 -1824.5121255682 1.43E-06
30 Broy./Diag. 0.40E+00 7.8 0.00000109 -1824.5121262870 -7.19E-07
31 Broy./Diag. 0.40E+00 7.8 0.00000086 -1824.5121274483 -1.16E-06
32 Broy./Diag. 0.40E+00 7.8 0.00000056 -1824.5121275799 -1.32E-07
33 Broy./Diag. 0.40E+00 7.8 0.00000047 -1824.5121270743 5.06E-07
34 Broy./Diag. 0.40E+00 7.8 0.00000030 -1824.5121268099 2.64E-07
35 Broy./Diag. 0.40E+00 7.8 0.00000023 -1824.5121268217 -1.18E-08
36 Broy./Diag. 0.40E+00 7.8 0.00000015 -1824.5121271186 -2.97E-07
37 Broy./Diag. 0.40E+00 7.8 0.00000009 -1824.5121272632 -1.45E-07
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1120.0017180791 -0.0017180791
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0017180881
Total charge density g-space grids: -0.0017180881
Overlap energy of the core charge distribution: 0.00016607902245
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1287.61187376582279
Hartree energy: 1831.96086482200985
Exchange-correlation energy: -485.70351865337824
Dispersion energy: -0.44232103737843
Total energy: -1824.51212726322456
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.512127013940244
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -1824.5121270139
Internal Pressure [bar] = 21368.7326808796
Real energy change = -0.1419794569
Predicted change in energy = -0.1282598109
Scaling factor = 0.8231922405
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 295.936
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0177556803
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1365573211
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0146575920
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 21268.7326808796
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1861
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.48036
CELL| Volume [angstrom^3]: 5879.791628
CELL| Vector a [angstrom]: 18.729 0.000 0.000 |a| = 18.729270
CELL| Vector b [angstrom]: -4.112 16.718 0.000 |b| = 17.216244
CELL| Vector c [angstrom]: 2.923 -4.868 18.778 |c| = 19.617897
CELL| Angle (b,c), alpha [degree]: 106.053333
CELL| Angle (a,c), beta [degree]: 81.432546
CELL| Angle (a,b), gamma [degree]: 103.817670
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 4.8 0.21806983 -1824.4921636397 -1.82E+03
2 Broy./Diag. 0.40E+00 7.3 0.02695054 -1828.4671714475 -3.98E+00
3 Broy./Diag. 0.40E+00 7.4 0.00976105 -1825.0687535605 3.40E+00
4 Broy./Diag. 0.40E+00 7.4 0.00291006 -1825.0915048370 -2.28E-02
5 Broy./Diag. 0.40E+00 7.5 0.00449049 -1824.5941565056 4.97E-01
6 Broy./Diag. 0.40E+00 7.5 0.00803121 -1824.5644147477 2.97E-02
7 Broy./Diag. 0.40E+00 7.6 0.00496675 -1824.5897501074 -2.53E-02
8 Broy./Diag. 0.40E+00 7.6 0.00328343 -1824.6050522933 -1.53E-02
9 Broy./Diag. 0.40E+00 7.6 0.00241006 -1824.6115447678 -6.49E-03
10 Broy./Diag. 0.40E+00 7.7 0.00131639 -1824.6141167632 -2.57E-03
11 Broy./Diag. 0.40E+00 7.7 0.00077832 -1824.6155339610 -1.42E-03
12 Broy./Diag. 0.40E+00 7.7 0.00047406 -1824.6154744950 5.95E-05
13 Broy./Diag. 0.40E+00 7.7 0.00025166 -1824.6158380233 -3.64E-04
14 Broy./Diag. 0.40E+00 7.7 0.00017594 -1824.6148865057 9.52E-04
15 Broy./Diag. 0.40E+00 7.7 0.00009126 -1824.6147929790 9.35E-05
16 Broy./Diag. 0.40E+00 7.7 0.00004770 -1824.6140955375 6.97E-04
17 Broy./Diag. 0.40E+00 7.7 0.00004664 -1824.6137122451 3.83E-04
18 Broy./Diag. 0.40E+00 7.7 0.00003284 -1824.6135143822 1.98E-04
19 Broy./Diag. 0.40E+00 7.7 0.00003238 -1824.6134817135 3.27E-05
20 Broy./Diag. 0.40E+00 7.7 0.00002306 -1824.6134706897 1.10E-05
21 Broy./Diag. 0.40E+00 7.7 0.00002010 -1824.6134627561 7.93E-06
22 Broy./Diag. 0.40E+00 7.7 0.00001193 -1824.6134400927 2.27E-05
23 Broy./Diag. 0.40E+00 7.7 0.00000905 -1824.6134269444 1.31E-05
24 Broy./Diag. 0.40E+00 7.7 0.00000583 -1824.6134315026 -4.56E-06
25 Broy./Diag. 0.40E+00 7.7 0.00000422 -1824.6134424539 -1.10E-05
26 Broy./Diag. 0.40E+00 7.7 0.00000297 -1824.6134446248 -2.17E-06
27 Broy./Diag. 0.40E+00 7.7 0.00000150 -1824.6134433787 1.25E-06
28 Broy./Diag. 0.40E+00 7.7 0.00000137 -1824.6134394881 3.89E-06
29 Broy./Diag. 0.40E+00 7.7 0.00000128 -1824.6134403712 -8.83E-07
30 Broy./Diag. 0.40E+00 7.7 0.00000120 -1824.6134412254 -8.54E-07
31 Broy./Diag. 0.40E+00 7.7 0.00000093 -1824.6134417018 -4.76E-07
32 Broy./Diag. 0.40E+00 7.7 0.00000066 -1824.6134412976 4.04E-07
33 Broy./Diag. 0.40E+00 7.7 0.00000054 -1824.6134403488 9.49E-07
34 Broy./Diag. 0.40E+00 7.7 0.00000045 -1824.6134398149 5.34E-07
35 Broy./Diag. 0.40E+00 7.7 0.00000029 -1824.6134398896 -7.47E-08
36 Broy./Diag. 0.40E+00 7.7 0.00000022 -1824.6134400634 -1.74E-07
37 Broy./Diag. 0.40E+00 7.7 0.00000019 -1824.6134401008 -3.75E-08
38 Broy./Diag. 0.40E+00 7.7 0.00000016 -1824.6134399122 1.89E-07
39 Broy./Diag. 0.40E+00 7.7 0.00000014 -1824.6134398774 3.49E-08
40 Broy./Diag. 0.40E+00 7.7 0.00000015 -1824.6134399179 -4.06E-08
41 Broy./Diag. 0.40E+00 7.7 0.00000011 -1824.6134400058 -8.78E-08
42 Broy./Diag. 0.40E+00 7.7 0.00000012 -1824.6134400707 -6.49E-08
43 Broy./Diag. 0.40E+00 7.7 0.00000009 -1824.6134401217 -5.10E-08
*** SCF run converged in 43 steps ***
Electronic density on regular grids: -1120.0063311827 -0.0063311827
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0063311917
Total charge density g-space grids: -0.0063311917
Overlap energy of the core charge distribution: 0.00015524876680
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1285.25982181074369
Hartree energy: 1833.50480110009130
Exchange-correlation energy: -485.00081464516012
Dispersion energy: -0.43821139680741
Total energy: -1824.61344012168843
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.613440263774237
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -1824.6134402638
Internal Pressure [bar] = 15493.7179890056
Real energy change = -0.1013132498
Predicted change in energy = -0.0943906284
Scaling factor = 0.4803616874
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 339.099
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0150020088
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0916480875
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0148278391
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 15393.7179890056
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1881
*** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED ***
*** EXITING GEOMETRY OPTIMIZATION ***
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 18 x 16 x 18 44292096 100.0% 0.0% 0.0%
flops 18 x 16 x 14 135862272 100.0% 0.0% 0.0%
flops 14 x 16 x 18 135862272 100.0% 0.0% 0.0%
flops 14 x 16 x 14 385351680 100.0% 0.0% 0.0%
flops 18 x 32 x 18 1505931264 100.0% 0.0% 0.0%
flops 18 x 32 x 14 4619317248 100.0% 0.0% 0.0%
flops 14 x 32 x 18 4619317248 100.0% 0.0% 0.0%
flops 18 x 18 x 144 10515142656 100.0% 0.0% 0.0%
flops 18 x 18 x 160 11683491840 100.0% 0.0% 0.0%
flops 14 x 32 x 14 13101957120 100.0% 0.0% 0.0%
flops 18 x 18 x 128 18693586944 100.0% 0.0% 0.0%
flops 18 x 14 x 144 31106073600 100.0% 0.0% 0.0%
flops 14 x 18 x 144 31106073600 100.0% 0.0% 0.0%
flops 18 x 14 x 160 34562304000 100.0% 0.0% 0.0%
flops 14 x 18 x 160 34562304000 100.0% 0.0% 0.0%
flops 18 x 14 x 128 55299686400 100.0% 0.0% 0.0%
flops 14 x 18 x 128 55299686400 100.0% 0.0% 0.0%
flops 14 x 14 x 144 89314735104 100.0% 0.0% 0.0%
flops 14 x 14 x 160 99238594560 100.0% 0.0% 0.0%
flops 14 x 14 x 128 158781751296 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 654.711322E+09 100.0% 0.0% 0.0%
flops max/rank 43.340770E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 11997888 100.0% 0.0% 0.0%
number of processed stacks 42135 100.0% 0.0% 0.0%
average stack size 284.7 0.0 0.0
marketing flops 2.232656E+12
-------------------------------------------------------------------------------
# multiplications 158
max memory usage/rank 1.874797E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 15168
MPI messages size (bytes):
total size 15.468296E+09
min size 909.312000E+03
max size 3.839360E+06
average size 1.019798E+06
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 15168 15468295680
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 21 12.
MP_Allreduce 1148 9.
MP_Alltoall 3310 1146637.
MP_ISend 2528 395361.
MP_IRecv 2528 367508.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate general REF 21926048 20.70%
1 integrate general REF 21348528 20.16%
2 collocate general REF 13689728 12.93%
2 integrate general REF 13329200 12.59%
0 collocate general REF 13137168 12.40%
0 integrate general REF 12776240 12.06%
3 integrate general REF 4092368 3.86%
3 collocate general REF 3832352 3.62%
4 integrate general REF 937264 0.88%
4 collocate general REF 369472 0.35%
5 integrate general REF 360528 0.34%
6 integrate general REF 100912 0.10%
7 integrate general REF 9728 0.01%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1881
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 16
MP_Bcast 901 5360142.
MP_Allreduce 2483 2452.
MP_Sync 167
MP_Alltoall 2032 36384083.
MP_SendRecv 6624 347961.
MP_ISendRecv 4560 263861.
MP_Wait 11336
MP_ISend 4928 3622253.
MP_IRecv 4928 3622253.
MP_Recv 207 689130.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- 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
Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan;
Najibi, Asim; Grimme, Stefan. , 19 (48), (2017).
A look at the density functional theory zoo with the advanced GMTKN55 database
for general main group thermochemistry, kinetics and noncovalent interactions.
https://doi.org/10.1039/C7CP04913G
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
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
Grimme, S; Ehrlich, S; Goerigk, L.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional theory.
https://doi.org/10.1002/jcc.21759
Grimme, S; Antony, J; Ehrlich, S; Krieg, H.
JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
A consistent and accurate ab initio parametrization of density
functional dispersion correction (DFT-D) for the 94 elements H-Pu.
https://doi.org/10.1063/1.3382344
Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M.
PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007).
Efficient and accurate Car-Parrinello-like approach to
Born-Oppenheimer molecular dynamics.
https://doi.org/10.1103/PhysRevLett.98.066401
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
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://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://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 0.019 0.032 1172.945 1172.946
cp_cell_opt 1 2.0 0.000 0.000 1171.958 1171.963
geoopt_bfgs 1 3.0 0.002 0.002 1171.958 1171.963
cp_eval_at 4 4.0 0.001 0.005 1171.776 1171.776
qs_forces 4 5.0 0.001 0.001 1171.770 1171.771
qs_energies 4 6.0 0.000 0.000 1148.883 1148.887
scf_env_do_scf 4 7.0 0.000 0.001 1133.344 1133.383
scf_env_do_scf_inner_loop 148 8.0 0.005 0.009 1133.343 1133.383
rebuild_ks_matrix 152 9.9 0.001 0.001 519.658 519.686
qs_ks_build_kohn_sham_matrix 152 10.9 0.017 0.018 519.657 519.685
qs_ks_update_qs_env 148 9.0 0.001 0.001 499.434 499.460
qs_rho_update_rho_low 152 9.0 0.001 0.001 375.397 375.423
calculate_rho_elec 152 10.0 1.588 1.594 375.396 375.422
sum_up_and_integrate 152 11.9 1.197 1.220 370.551 370.572
integrate_v_rspace 152 12.9 0.003 0.004 369.354 369.389
grid_collocate_task_list 152 11.0 308.787 310.986 308.787 310.986
grid_integrate_task_list 152 13.9 290.954 294.104 290.954 294.104
qs_scf_new_mos 148 9.0 0.002 0.003 202.357 202.494
eigensolver 148 10.0 0.014 0.019 191.873 192.006
cp_fm_syevd 151 10.9 0.003 0.003 152.444 152.493
cp_fm_syevd_base 151 11.9 152.362 152.378 152.362 152.378
qs_vxc_create 152 11.9 0.003 0.003 122.780 122.935
xc_vxc_pw_create 152 12.9 14.596 14.709 122.777 122.932
pw_transfer 1972 12.9 0.136 0.145 97.822 98.165
fft_wrap_pw1pw2 1668 13.9 0.011 0.011 96.164 96.510
xc_rho_set_and_dset_create 152 13.9 1.854 1.889 93.196 93.385
fft_wrap_pw1pw2_300 756 14.2 7.917 8.151 88.084 88.621
rs_pw_transfer 1224 13.4 0.012 0.012 75.314 78.761
xc_functional_eval 152 14.9 0.001 0.001 77.082 77.287
pbe_lda_eval 152 15.9 77.081 77.286 77.081 77.286
potential_pw2rs 152 13.9 0.079 0.083 74.868 74.894
density_rs2pw 152 11.0 0.008 0.009 64.460 68.024
fft3d_ps 1668 15.9 36.797 37.148 67.565 67.861
gspace_mixing 144 9.0 1.503 1.504 65.653 65.653
broyden_mixing 144 10.0 46.905 47.831 47.864 48.233
cp_fm_cholesky_restore 444 11.0 36.775 37.753 36.775 37.753
rs_pw_transfer_PW2RS_300 156 15.8 7.418 7.676 37.261 37.542
rs_grid_zero 312 16.8 32.764 32.835 32.764 32.835
xc_pw_derive 912 14.9 0.003 0.003 24.029 24.651
pw_nn_compose_r 912 15.9 22.797 22.908 24.026 24.648
-------------------------------------------------------------------------------
The number of warnings for this run is : 0
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2023-07-13 07:48:23.245
***** ** *** *** ** PROGRAM RAN ON skylake
** **** ****** PROGRAM RAN BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 1127200
**** ** ******* ** PROGRAM STOPPED IN /tmp/cp2k_svp
* Info: Process finished (host skylake, process 1127212)
* Info: Process finished (host skylake, process 1127220)
* Info: Process finished (host skylake, process 1127204)
* Info: Process finished (host skylake, process 1127215)
* Info: Process finished (host skylake, process 1127200)
* Info: Process finished (host skylake, process 1127228)
* Info: Process finished (host skylake, process 1127218)
* Info: Process finished (host skylake, process 1127208)
* Info: Process finished (host skylake, process 1127202)
* Info: Process finished (host skylake, process 1127226)
* Info: Process finished (host skylake, process 1127203)
* Info: Process finished (host skylake, process 1127209)
* Info: Process finished (host skylake, process 1127222)
* Info: Process finished (host skylake, process 1127223)
* Info: Process finished (host skylake, process 1127214)
* Info: Process finished (host skylake, process 1127230)
Info: 15/16 lprof instances finished
Your experiment path is /scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_4
To display your profiling results:
##########################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##########################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_4 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_4 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_4 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_4 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_4 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_4 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_4 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_4 #
##########################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node skylake
* Info: Process launched (host skylake, process 1129205)
* Info: Process launched (host skylake, process 1129207)
* Info: Process launched (host skylake, process 1129208)
* Info: Process launched (host skylake, process 1129210)
* Info: Process launched (host skylake, process 1129211)
* Info: Process launched (host skylake, process 1129213)
* Info: Process launched (host skylake, process 1129214)
* Info: Process launched (host skylake, process 1129217)
* Info: Process launched (host skylake, process 1129219)
* Info: Process launched (host skylake, process 1129221)
* Info: Process launched (host skylake, process 1129223)
* Info: Process launched (host skylake, process 1129224)
* Info: Process launched (host skylake, process 1129226)
* Info: Process launched (host skylake, process 1129225)
* Info: Process launched (host skylake, process 1129227)
* Info: Process launched (host skylake, process 1129230)
* Info: Process launched (host skylake, process 1129229)
* Info: Process launched (host skylake, process 1129232)
* Info: Process launched (host skylake, process 1129231)
* Info: Process launched (host skylake, process 1129238)
* Info: Process launched (host skylake, process 1129240)
* Info: Process launched (host skylake, process 1129243)
* Info: Process launched (host skylake, process 1129249)
* Info: Process launched (host skylake, process 1129250)
* Info: Process launched (host skylake, process 1129251)
* Info: Process launched (host skylake, process 1129252)
* Info: Process launched (host skylake, process 1129254)
* Info: Process launched (host skylake, process 1129255)
* Info: Process launched (host skylake, process 1129256)
* Info: Process launched (host skylake, process 1129257)
* Info: Process launched (host skylake, process 1129265)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host skylake, process 1129267) 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| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 32
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 2023-07-13 07:50:41.457
***** ** *** *** ** PROGRAM STARTED ON skylake
** **** ****** PROGRAM STARTED BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 1129205
**** ** ******* ** PROGRAM STARTED IN /tmp/cp2k_svp
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp fftw3 parallel scalapack max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jul 10 16:15:40 CEST 2023
CP2K| Program compiled on skylake
CP2K| Program compiled for Linux-intel-x86_64-minimal
CP2K| Data directory path /scratch/eoseret/cp2k-2023.1/data
CP2K| Input file name mol22_s1.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name EMSL_BASIS_SETS
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 mol22_svp
GLOBAL| Run type CELL_OPT
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 32
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 Intel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197488260 197488260 197488260 197488260
MEMORY| MemFree 153583828 153583828 153583828 153583828
MEMORY| Buffers 355232 355232 355232 355232
MEMORY| Cached 32751236 32751236 32751236 32751236
MEMORY| Slab 1670828 1670828 1670828 1670828
MEMORY| SReclaimable 1158260 1158260 1158260 1158260
MEMORY| MemLikelyFree 187848556 187848556 187848556 187848556
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: 3
- Atoms: 240
- Shell sets: 1536
- Shells: 1536
- Primitive Cartesian functions: 3168
- Cartesian basis functions: 3792
- Spherical basis functions: 3552
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.189
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 5706.849139
CELL| Vector a [angstrom]: 18.636 0.000 0.000 |a| = 18.635778
CELL| Vector b [angstrom]: -4.137 16.418 0.000 |b| = 16.931143
CELL| Vector c [angstrom]: 2.833 -4.878 18.652 |c| = 19.486412
CELL| Angle (b,c), alpha [degree]: 106.156113
CELL| Angle (a,c), beta [degree]: 81.641149
CELL| Angle (a,b), gamma [degree]: 104.141951
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 3.2 0.67952880 -1834.6484196304 -1.83E+03
2 Broy./Diag. 0.40E+00 4.6 0.34602830 -1731.9877193096 1.03E+02
3 Broy./Diag. 0.40E+00 4.6 0.05797287 -1801.3055415400 -6.93E+01
4 Broy./Diag. 0.40E+00 4.6 0.04754392 -1816.8655775120 -1.56E+01
5 Broy./Diag. 0.40E+00 4.6 0.01589236 -1826.4779073455 -9.61E+00
6 Broy./Diag. 0.40E+00 4.6 0.00385360 -1825.3928320974 1.09E+00
7 Broy./Diag. 0.40E+00 4.7 0.00295708 -1824.1117485427 1.28E+00
8 Broy./Diag. 0.40E+00 4.7 0.00179155 -1823.6547634644 4.57E-01
9 Broy./Diag. 0.40E+00 4.7 0.00469153 -1823.6626307011 -7.87E-03
10 Broy./Diag. 0.40E+00 4.8 0.00406206 -1823.6988555764 -3.62E-02
11 Broy./Diag. 0.40E+00 4.8 0.00245607 -1823.7487624378 -4.99E-02
12 Broy./Diag. 0.40E+00 4.8 0.00222342 -1823.7898116280 -4.10E-02
13 Broy./Diag. 0.40E+00 4.8 0.00029295 -1823.8131479841 -2.33E-02
14 Broy./Diag. 0.40E+00 4.8 0.00010689 -1823.8221013927 -8.95E-03
15 Broy./Diag. 0.40E+00 4.8 0.00004827 -1823.8195848237 2.52E-03
16 Broy./Diag. 0.40E+00 4.8 0.00002096 -1823.8158267064 3.76E-03
17 Broy./Diag. 0.40E+00 4.8 0.00001725 -1823.8154320429 3.95E-04
18 Broy./Diag. 0.40E+00 4.8 0.00002548 -1823.8156008655 -1.69E-04
19 Broy./Diag. 0.40E+00 4.8 0.00002925 -1823.8160091935 -4.08E-04
20 Broy./Diag. 0.40E+00 4.8 0.00001872 -1823.8162089035 -2.00E-04
21 Broy./Diag. 0.40E+00 4.8 0.00001490 -1823.8162721637 -6.33E-05
22 Broy./Diag. 0.40E+00 4.8 0.00000794 -1823.8163038816 -3.17E-05
23 Broy./Diag. 0.40E+00 4.8 0.00000789 -1823.8163107995 -6.92E-06
24 Broy./Diag. 0.40E+00 4.8 0.00000131 -1823.8162790295 3.18E-05
25 Broy./Diag. 0.40E+00 4.8 0.00000162 -1823.8162309946 4.80E-05
26 Broy./Diag. 0.40E+00 4.8 0.00000186 -1823.8162089679 2.20E-05
27 Broy./Diag. 0.40E+00 4.8 0.00000099 -1823.8162001106 8.86E-06
28 Broy./Diag. 0.40E+00 4.8 0.00000083 -1823.8161960458 4.06E-06
29 Broy./Diag. 0.40E+00 4.8 0.00000070 -1823.8161988860 -2.84E-06
30 Broy./Diag. 0.40E+00 4.8 0.00000054 -1823.8161996802 -7.94E-07
31 Broy./Diag. 0.40E+00 4.8 0.00000040 -1823.8162017371 -2.06E-06
32 Broy./Diag. 0.40E+00 4.7 0.00000025 -1823.8162027872 -1.05E-06
33 Broy./Diag. 0.40E+00 4.8 0.00000016 -1823.8162035134 -7.26E-07
34 Broy./Diag. 0.40E+00 4.8 0.00000012 -1823.8162036093 -9.59E-08
35 Broy./Diag. 0.40E+00 4.8 0.00000005 -1823.8162037482 -1.39E-07
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1119.9991406585 0.0008593415
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: 0.0008593325
Total charge density g-space grids: 0.0008593325
Overlap energy of the core charge distribution: 0.00017994163113
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1295.41149631068288
Hartree energy: 1826.80619070958846
Exchange-correlation energy: -487.64510822295074
Dispersion energy: -0.44977024778733
Total energy: -1823.81620374815748
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1823.816203074765554
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -1823.8162030748
Internal Pressure [bar] = 48574.7620637325
Used time = 170.931
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.60132
CELL| Volume [angstrom^3]: 5768.143110
CELL| Vector a [angstrom]: 18.671 0.000 0.000 |a| = 18.670555
CELL| Vector b [angstrom]: -4.125 16.518 0.000 |b| = 17.025304
CELL| Vector c [angstrom]: 2.859 -4.864 18.703 |c| = 19.535891
CELL| Angle (b,c), alpha [degree]: 106.082870
CELL| Angle (a,c), beta [degree]: 81.585677
CELL| Angle (a,b), gamma [degree]: 104.021723
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 3.1 0.50958219 -1824.0155509647 -1.82E+03
2 Broy./Diag. 0.40E+00 4.5 0.04945424 -1828.6021783078 -4.59E+00
3 Broy./Diag. 0.40E+00 4.6 0.01149418 -1824.1203993521 4.48E+00
4 Broy./Diag. 0.40E+00 4.6 0.00281251 -1824.6859162247 -5.66E-01
5 Broy./Diag. 0.40E+00 4.6 0.00138606 -1824.2813734068 4.05E-01
6 Broy./Diag. 0.40E+00 4.6 0.00062718 -1824.3548562370 -7.35E-02
7 Broy./Diag. 0.40E+00 4.6 0.00237968 -1824.3562426457 -1.39E-03
8 Broy./Diag. 0.40E+00 4.7 0.00203837 -1824.3677825530 -1.15E-02
9 Broy./Diag. 0.40E+00 4.7 0.00049103 -1824.3705690168 -2.79E-03
10 Broy./Diag. 0.40E+00 4.7 0.00044775 -1824.3702034030 3.66E-04
11 Broy./Diag. 0.40E+00 4.7 0.00021809 -1824.3705087534 -3.05E-04
12 Broy./Diag. 0.40E+00 4.7 0.00016807 -1824.3702590182 2.50E-04
13 Broy./Diag. 0.40E+00 4.7 0.00007285 -1824.3702433964 1.56E-05
14 Broy./Diag. 0.40E+00 4.7 0.00002866 -1824.3702270327 1.64E-05
15 Broy./Diag. 0.40E+00 4.7 0.00003491 -1824.3701544603 7.26E-05
16 Broy./Diag. 0.40E+00 4.7 0.00002363 -1824.3701154126 3.90E-05
17 Broy./Diag. 0.40E+00 4.7 0.00001842 -1824.3701392712 -2.39E-05
18 Broy./Diag. 0.40E+00 4.7 0.00000898 -1824.3701370571 2.21E-06
19 Broy./Diag. 0.40E+00 4.7 0.00000761 -1824.3701233893 1.37E-05
20 Broy./Diag. 0.40E+00 4.7 0.00000615 -1824.3701277573 -4.37E-06
21 Broy./Diag. 0.40E+00 4.7 0.00000563 -1824.3701382612 -1.05E-05
22 Broy./Diag. 0.40E+00 4.7 0.00000320 -1824.3701436790 -5.42E-06
23 Broy./Diag. 0.40E+00 4.7 0.00000267 -1824.3701455553 -1.88E-06
24 Broy./Diag. 0.40E+00 4.7 0.00000171 -1824.3701461090 -5.54E-07
25 Broy./Diag. 0.40E+00 4.7 0.00000103 -1824.3701469778 -8.69E-07
26 Broy./Diag. 0.40E+00 4.7 0.00000082 -1824.3701489285 -1.95E-06
27 Broy./Diag. 0.40E+00 4.7 0.00000056 -1824.3701499091 -9.81E-07
28 Broy./Diag. 0.40E+00 4.7 0.00000047 -1824.3701491053 8.04E-07
29 Broy./Diag. 0.40E+00 4.7 0.00000035 -1824.3701482287 8.77E-07
30 Broy./Diag. 0.40E+00 4.7 0.00000025 -1824.3701481270 1.02E-07
31 Broy./Diag. 0.40E+00 4.7 0.00000022 -1824.3701482152 -8.82E-08
32 Broy./Diag. 0.40E+00 4.7 0.00000017 -1824.3701482423 -2.71E-08
33 Broy./Diag. 0.40E+00 4.7 0.00000013 -1824.3701480210 2.21E-07
34 Broy./Diag. 0.40E+00 4.7 0.00000010 -1824.3701476943 3.27E-07
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1120.0005326469 -0.0005326469
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0005326559
Total charge density g-space grids: -0.0005326559
Overlap energy of the core charge distribution: 0.00013189874133
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1288.62741524227386
Hartree energy: 1831.41512854826988
Exchange-correlation energy: -486.02753052426442
Dispersion energy: -0.44610062002192
Total energy: -1824.37014769432358
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.370147557181781
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -1824.3701475572
Internal Pressure [bar] = 23629.6328451487
Real energy change = -0.5539444824
Predicted change in energy = -0.6857166853
Scaling factor = 0.6013206885
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 165.310
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0284979122
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1748937985
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0172960908
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 23529.6328451487
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1369
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Step is scaled; Scaling factor = 0.82319
CELL| Volume [angstrom^3]: 5822.583036
CELL| Vector a [angstrom]: 18.694 0.000 0.000 |a| = 18.693935
CELL| Vector b [angstrom]: -4.119 16.618 0.000 |b| = 17.120789
CELL| Vector c [angstrom]: 2.890 -4.862 18.743 |c| = 19.577811
CELL| Angle (b,c), alpha [degree]: 106.056461
CELL| Angle (a,c), beta [degree]: 81.511075
CELL| Angle (a,b), gamma [degree]: 103.919700
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 3.1 0.75697937 -1824.1799767796 -1.82E+03
2 Broy./Diag. 0.40E+00 4.6 0.03831813 -1819.5610025610 4.62E+00
3 Broy./Diag. 0.40E+00 4.6 0.01017057 -1824.3382517031 -4.78E+00
4 Broy./Diag. 0.40E+00 4.6 0.00363150 -1824.0300965059 3.08E-01
5 Broy./Diag. 0.40E+00 4.6 0.00170571 -1824.6045672861 -5.74E-01
6 Broy./Diag. 0.40E+00 4.7 0.00494603 -1824.5420474811 6.25E-02
7 Broy./Diag. 0.40E+00 4.7 0.00573093 -1824.5298030300 1.22E-02
8 Broy./Diag. 0.40E+00 4.7 0.00229017 -1824.5161804095 1.36E-02
9 Broy./Diag. 0.40E+00 4.7 0.00256588 -1824.5110779874 5.10E-03
10 Broy./Diag. 0.40E+00 4.8 0.00092096 -1824.5097562792 1.32E-03
11 Broy./Diag. 0.40E+00 4.8 0.00060905 -1824.5108678607 -1.11E-03
12 Broy./Diag. 0.40E+00 4.8 0.00039410 -1824.5104696280 3.98E-04
13 Broy./Diag. 0.40E+00 4.8 0.00030493 -1824.5106747181 -2.05E-04
14 Broy./Diag. 0.40E+00 4.8 0.00004480 -1824.5112625729 -5.88E-04
15 Broy./Diag. 0.40E+00 4.8 0.00006111 -1824.5117674615 -5.05E-04
16 Broy./Diag. 0.40E+00 4.8 0.00007104 -1824.5121132403 -3.46E-04
17 Broy./Diag. 0.40E+00 4.8 0.00004798 -1824.5121603032 -4.71E-05
18 Broy./Diag. 0.40E+00 4.8 0.00003619 -1824.5121452095 1.51E-05
19 Broy./Diag. 0.40E+00 4.8 0.00002027 -1824.5121467337 -1.52E-06
20 Broy./Diag. 0.40E+00 4.8 0.00001643 -1824.5121655772 -1.88E-05
21 Broy./Diag. 0.40E+00 4.8 0.00001041 -1824.5121731885 -7.61E-06
22 Broy./Diag. 0.40E+00 4.8 0.00000661 -1824.5121657807 7.41E-06
23 Broy./Diag. 0.40E+00 4.8 0.00000499 -1824.5121468992 1.89E-05
24 Broy./Diag. 0.40E+00 4.8 0.00000365 -1824.5121326899 1.42E-05
25 Broy./Diag. 0.40E+00 4.8 0.00000251 -1824.5121329978 -3.08E-07
26 Broy./Diag. 0.40E+00 4.8 0.00000158 -1824.5121325386 4.59E-07
27 Broy./Diag. 0.40E+00 4.8 0.00000188 -1824.5121261988 6.34E-06
28 Broy./Diag. 0.40E+00 4.8 0.00000151 -1824.5121252060 9.93E-07
29 Broy./Diag. 0.40E+00 4.8 0.00000134 -1824.5121260374 -8.31E-07
30 Broy./Diag. 0.40E+00 4.8 0.00000087 -1824.5121271966 -1.16E-06
31 Broy./Diag. 0.40E+00 4.8 0.00000056 -1824.5121276134 -4.17E-07
32 Broy./Diag. 0.40E+00 4.8 0.00000045 -1824.5121272495 3.64E-07
33 Broy./Diag. 0.40E+00 4.8 0.00000036 -1824.5121266356 6.14E-07
34 Broy./Diag. 0.40E+00 4.8 0.00000020 -1824.5121267538 -1.18E-07
35 Broy./Diag. 0.40E+00 4.8 0.00000017 -1824.5121271543 -4.00E-07
36 Broy./Diag. 0.40E+00 4.8 0.00000010 -1824.5121273180 -1.64E-07
37 Broy./Diag. 0.40E+00 4.8 0.00000011 -1824.5121272299 8.81E-08
38 Broy./Diag. 0.40E+00 4.8 0.00000008 -1824.5121271234 1.06E-07
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1120.0017180791 -0.0017180791
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0017180881
Total charge density g-space grids: -0.0017180881
Overlap energy of the core charge distribution: 0.00016607902254
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1287.61187394814942
Hartree energy: 1831.96086473582318
Exchange-correlation energy: -485.70351860974364
Dispersion energy: -0.44232103736908
Total energy: -1824.51212712344045
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.512127013719009
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -1824.5121270137
Internal Pressure [bar] = 21368.7326309383
Real energy change = -0.1419794565
Predicted change in energy = -0.1282598105
Scaling factor = 0.8231922395
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 186.374
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0177556803
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1365573203
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0146575921
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 21268.7326309383
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1474
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.48036
CELL| Volume [angstrom^3]: 5879.791628
CELL| Vector a [angstrom]: 18.729 0.000 0.000 |a| = 18.729270
CELL| Vector b [angstrom]: -4.112 16.718 0.000 |b| = 17.216244
CELL| Vector c [angstrom]: 2.923 -4.868 18.778 |c| = 19.617897
CELL| Angle (b,c), alpha [degree]: 106.053333
CELL| Angle (a,c), beta [degree]: 81.432546
CELL| Angle (a,b), gamma [degree]: 103.817670
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 3.1 0.21806963 -1824.4921636338 -1.82E+03
2 Broy./Diag. 0.40E+00 4.5 0.02694927 -1828.4671725977 -3.98E+00
3 Broy./Diag. 0.40E+00 4.6 0.00975618 -1825.0687531321 3.40E+00
4 Broy./Diag. 0.40E+00 4.6 0.00289495 -1825.0915001784 -2.27E-02
5 Broy./Diag. 0.40E+00 4.6 0.00455966 -1824.5940911739 4.97E-01
6 Broy./Diag. 0.40E+00 4.6 0.00893058 -1824.5643957685 2.97E-02
7 Broy./Diag. 0.40E+00 4.6 0.00548297 -1824.5890862526 -2.47E-02
8 Broy./Diag. 0.40E+00 4.7 0.00435299 -1824.6019734046 -1.29E-02
9 Broy./Diag. 0.40E+00 4.7 0.00243055 -1824.6108007134 -8.83E-03
10 Broy./Diag. 0.40E+00 4.7 0.00138582 -1824.6136342036 -2.83E-03
11 Broy./Diag. 0.40E+00 4.7 0.00082209 -1824.6155311074 -1.90E-03
12 Broy./Diag. 0.40E+00 4.7 0.00051016 -1824.6155630108 -3.19E-05
13 Broy./Diag. 0.40E+00 4.8 0.00029752 -1824.6159046708 -3.42E-04
14 Broy./Diag. 0.40E+00 4.7 0.00022049 -1824.6149643050 9.40E-04
15 Broy./Diag. 0.40E+00 4.7 0.00008865 -1824.6147746534 1.90E-04
16 Broy./Diag. 0.40E+00 4.8 0.00002458 -1824.6140539768 7.21E-04
17 Broy./Diag. 0.40E+00 4.7 0.00002592 -1824.6136077165 4.46E-04
18 Broy./Diag. 0.40E+00 4.7 0.00001990 -1824.6134826581 1.25E-04
19 Broy./Diag. 0.40E+00 4.7 0.00001886 -1824.6134611231 2.15E-05
20 Broy./Diag. 0.40E+00 4.8 0.00001386 -1824.6134505198 1.06E-05
21 Broy./Diag. 0.40E+00 4.7 0.00001344 -1824.6134377539 1.28E-05
22 Broy./Diag. 0.40E+00 4.7 0.00000924 -1824.6134176141 2.01E-05
23 Broy./Diag. 0.40E+00 4.8 0.00000707 -1824.6134308808 -1.33E-05
24 Broy./Diag. 0.40E+00 4.8 0.00000434 -1824.6134441375 -1.33E-05
25 Broy./Diag. 0.40E+00 4.8 0.00000352 -1824.6134484285 -4.29E-06
26 Broy./Diag. 0.40E+00 4.8 0.00000261 -1824.6134464886 1.94E-06
27 Broy./Diag. 0.40E+00 4.7 0.00000166 -1824.6134444196 2.07E-06
28 Broy./Diag. 0.40E+00 4.8 0.00000170 -1824.6134445013 -8.17E-08
29 Broy./Diag. 0.40E+00 4.8 0.00000095 -1824.6134454472 -9.46E-07
30 Broy./Diag. 0.40E+00 4.8 0.00000080 -1824.6134446380 8.09E-07
31 Broy./Diag. 0.40E+00 4.8 0.00000063 -1824.6134427189 1.92E-06
32 Broy./Diag. 0.40E+00 4.8 0.00000060 -1824.6134414640 1.25E-06
33 Broy./Diag. 0.40E+00 4.7 0.00000050 -1824.6134410895 3.75E-07
34 Broy./Diag. 0.40E+00 4.8 0.00000034 -1824.6134409650 1.24E-07
35 Broy./Diag. 0.40E+00 4.8 0.00000030 -1824.6134408121 1.53E-07
36 Broy./Diag. 0.40E+00 4.7 0.00000022 -1824.6134405031 3.09E-07
37 Broy./Diag. 0.40E+00 4.7 0.00000015 -1824.6134402277 2.75E-07
38 Broy./Diag. 0.40E+00 4.8 0.00000020 -1824.6134398568 3.71E-07
39 Broy./Diag. 0.40E+00 4.8 0.00000018 -1824.6134399445 -8.77E-08
40 Broy./Diag. 0.40E+00 4.8 0.00000014 -1824.6134399995 -5.50E-08
41 Broy./Diag. 0.40E+00 4.8 0.00000014 -1824.6134398904 1.09E-07
42 Broy./Diag. 0.40E+00 4.8 0.00000018 -1824.6134397898 1.01E-07
43 Broy./Diag. 0.40E+00 4.8 0.00000015 -1824.6134397909 -1.12E-09
44 Broy./Diag. 0.40E+00 4.8 0.00000013 -1824.6134398104 -1.96E-08
45 Broy./Diag. 0.40E+00 4.8 0.00000011 -1824.6134399213 -1.11E-07
46 Broy./Diag. 0.40E+00 4.7 0.00000010 -1824.6134399817 -6.04E-08
*** SCF run converged in 46 steps ***
Electronic density on regular grids: -1120.0063311825 -0.0063311825
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0063311916
Total charge density g-space grids: -0.0063311916
Overlap energy of the core charge distribution: 0.00015524876638
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1285.25982203317290
Hartree energy: 1833.50480087766050
Exchange-correlation energy: -485.00081450519014
Dispersion energy: -0.43821139677431
Total energy: -1824.61343998168695
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.613440263591883
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -1824.6134402636
Internal Pressure [bar] = 15493.7185716670
Real energy change = -0.1013132499
Predicted change in energy = -0.0943906287
Scaling factor = 0.4803616878
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 222.831
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0150020089
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0916480911
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0148278389
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 15393.7185716670
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1498
*** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED ***
*** EXITING GEOMETRY OPTIMIZATION ***
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 18 x 16 x 18 44292096 100.0% 0.0% 0.0%
flops 18 x 16 x 14 135862272 100.0% 0.0% 0.0%
flops 14 x 16 x 18 135862272 100.0% 0.0% 0.0%
flops 14 x 16 x 14 385351680 100.0% 0.0% 0.0%
flops 18 x 32 x 18 1505931264 100.0% 0.0% 0.0%
flops 18 x 32 x 14 4619317248 100.0% 0.0% 0.0%
flops 14 x 32 x 18 4619317248 100.0% 0.0% 0.0%
flops 18 x 18 x 80 6028369920 100.0% 0.0% 0.0%
flops 18 x 18 x 96 7234043904 100.0% 0.0% 0.0%
flops 14 x 32 x 14 13101957120 100.0% 0.0% 0.0%
flops 18 x 14 x 80 17833697280 100.0% 0.0% 0.0%
flops 14 x 18 x 80 17833697280 100.0% 0.0% 0.0%
flops 18 x 14 x 96 21400436736 100.0% 0.0% 0.0%
flops 14 x 18 x 96 21400436736 100.0% 0.0% 0.0%
flops 18 x 18 x 64 28936175616 100.0% 0.0% 0.0%
flops 14 x 14 x 80 51207618560 100.0% 0.0% 0.0%
flops 14 x 14 x 96 61449142272 100.0% 0.0% 0.0%
flops 18 x 14 x 64 85601746944 100.0% 0.0% 0.0%
flops 14 x 18 x 64 85601746944 100.0% 0.0% 0.0%
flops 14 x 14 x 64 245796569088 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 674.871572E+09 100.0% 0.0% 0.0%
flops max/rank 22.695455E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 22859680 100.0% 0.0% 0.0%
number of processed stacks 168086 100.0% 0.0% 0.0%
average stack size 136.0 0.0 0.0
marketing flops 2.303309E+12
-------------------------------------------------------------------------------
# multiplications 163
max memory usage/rank 1.566921E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 67808
MPI messages size (bytes):
total size 26.831348E+09
min size 223.232000E+03
max size 1.906912E+06
average size 395.695906E+03
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 67808 26831347200
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:290 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 32 Suggested: 36 64 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 21 12.
MP_Allreduce 1183 9.
MP_Alltoall 3415 567546.
MP_ISend 5216 175520.
MP_IRecv 5216 161528.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate general REF 22641888 20.70%
1 integrate general REF 22064368 20.17%
2 collocate general REF 14137000 12.92%
2 integrate general REF 13776472 12.59%
0 collocate general REF 13581400 12.41%
0 integrate general REF 13205112 12.07%
3 integrate general REF 4233040 3.87%
3 collocate general REF 3957664 3.62%
4 integrate general REF 949336 0.87%
4 collocate general REF 381544 0.35%
5 integrate general REF 360528 0.33%
6 integrate general REF 100912 0.09%
7 integrate general REF 9728 0.01%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1498
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 16
MP_Bcast 909 5312993.
MP_Allreduce 2547 2396.
MP_Sync 175
MP_Alltoall 2097 18297894.
MP_SendRecv 12114 200013.
MP_ISendRecv 9734 131966.
MP_Wait 20216
MP_comm_split 3
MP_ISend 8260 1692343.
MP_IRecv 8260 1692343.
MP_Recv 219 691284.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- 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
Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan;
Najibi, Asim; Grimme, Stefan. , 19 (48), (2017).
A look at the density functional theory zoo with the advanced GMTKN55 database
for general main group thermochemistry, kinetics and noncovalent interactions.
https://doi.org/10.1039/C7CP04913G
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
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
Grimme, S; Ehrlich, S; Goerigk, L.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional theory.
https://doi.org/10.1002/jcc.21759
Grimme, S; Antony, J; Ehrlich, S; Krieg, H.
JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
A consistent and accurate ab initio parametrization of density
functional dispersion correction (DFT-D) for the 94 elements H-Pu.
https://doi.org/10.1063/1.3382344
Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M.
PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007).
Efficient and accurate Car-Parrinello-like approach to
Born-Oppenheimer molecular dynamics.
https://doi.org/10.1103/PhysRevLett.98.066401
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
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://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://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 0.011 0.024 746.246 746.246
cp_cell_opt 1 2.0 0.000 0.000 745.453 745.459
geoopt_bfgs 1 3.0 0.002 0.002 745.453 745.459
cp_eval_at 4 4.0 0.001 0.005 745.264 745.264
qs_forces 4 5.0 0.001 0.001 745.259 745.259
qs_energies 4 6.0 0.000 0.001 732.005 732.010
scf_env_do_scf 4 7.0 0.000 0.001 722.947 722.995
scf_env_do_scf_inner_loop 153 8.0 0.005 0.009 722.947 722.994
rebuild_ks_matrix 157 9.9 0.001 0.001 313.981 313.995
qs_ks_build_kohn_sham_matrix 157 10.9 0.020 0.022 313.980 313.995
qs_ks_update_qs_env 153 9.0 0.001 0.001 302.197 302.213
sum_up_and_integrate 157 11.9 0.915 0.951 218.948 218.988
integrate_v_rspace 157 12.9 0.004 0.004 218.033 218.114
qs_rho_update_rho_low 157 9.0 0.001 0.001 215.572 215.589
calculate_rho_elec 157 10.0 0.824 0.831 215.571 215.589
grid_collocate_task_list 157 11.0 162.749 168.120 162.749 168.120
qs_scf_new_mos 153 9.0 0.003 0.003 166.155 166.324
eigensolver 153 10.0 0.015 0.025 160.073 160.458
grid_integrate_task_list 157 13.9 151.765 156.348 151.765 156.348
cp_fm_syevd 156 10.9 0.002 0.003 131.815 132.867
cp_fm_syevd_base 156 11.9 131.594 132.698 131.594 132.698
qs_vxc_create 157 11.9 0.005 0.005 76.850 76.957
xc_vxc_pw_create 157 12.9 9.181 9.499 76.846 76.952
rs_pw_transfer 1264 13.4 0.013 0.015 71.487 75.204
pw_transfer 2037 12.9 0.167 0.183 63.480 63.786
fft_wrap_pw1pw2 1723 13.9 0.013 0.014 62.066 62.369
potential_pw2rs 157 13.9 0.054 0.057 61.385 61.476
xc_rho_set_and_dset_create 157 13.9 1.545 1.627 54.391 58.096
fft_wrap_pw1pw2_300 781 14.2 6.042 6.504 57.113 57.482
density_rs2pw 157 11.0 0.010 0.011 51.364 55.032
fft3d_ps 1723 15.9 25.871 26.000 44.059 44.523
xc_functional_eval 157 14.9 0.001 0.002 40.331 44.246
pbe_lda_eval 157 15.9 40.330 44.244 40.330 44.244
gspace_mixing 149 9.0 0.781 0.782 44.208 44.208
broyden_mixing 149 10.0 32.107 32.593 32.711 33.108
rs_pw_transfer_PW2RS_300 161 15.8 8.281 8.698 32.414 33.021
cp_fm_cholesky_restore 459 11.0 26.635 27.584 26.635 27.584
rs_grid_zero 322 16.8 25.695 25.783 25.695 25.783
mp_waitany 8260 15.4 19.430 25.148 19.430 25.148
xc_pw_derive 942 14.9 0.004 0.004 21.274 22.201
pw_nn_compose_r 942 15.9 19.727 19.888 21.271 22.197
rs_pw_transfer_RS2PW_300 161 13.0 6.760 7.435 17.136 20.892
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2023-07-13 08:03:09.285
***** ** *** *** ** PROGRAM RAN ON skylake
** **** ****** PROGRAM RAN BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 1129205
**** ** ******* ** PROGRAM STOPPED IN /tmp/cp2k_svp
* Info: Process finished (host skylake, process 1129267)
* Info: Process finished (host skylake, process 1129210)
* Info: Process finished (host skylake, process 1129219)
* Info: Process finished (host skylake, process 1129265)
* Info: Process finished (host skylake, process 1129257)
* Info: Process finished (host skylake, process 1129250)
* Info: Process finished (host skylake, process 1129251)
* Info: Process finished (host skylake, process 1129207)
* Info: Process finished (host skylake, process 1129227)
* Info: Process finished (host skylake, process 1129254)
* Info: Process finished (host skylake, process 1129208)
* Info: Process finished (host skylake, process 1129252)
* Info: Process finished (host skylake, process 1129224)
* Info: Process finished (host skylake, process 1129223)
* Info: Process finished (host skylake, process 1129231)
* Info: Process finished (host skylake, process 1129225)
* Info: Process finished (host skylake, process 1129256)
* Info: Process finished (host skylake, process 1129221)
* Info: Process finished (host skylake, process 1129238)
* Info: Process finished (host skylake, process 1129240)
* Info: Process finished (host skylake, process 1129211)
* Info: Process finished (host skylake, process 1129255)
* Info: Process finished (host skylake, process 1129232)
* Info: Process finished (host skylake, process 1129230)
* Info: Process finished (host skylake, process 1129243)
* Info: Process finished (host skylake, process 1129217)
* Info: Process finished (host skylake, process 1129214)
* Info: Process finished (host skylake, process 1129229)
* Info: Process finished (host skylake, process 1129213)
* Info: Process finished (host skylake, process 1129249)
* Info: Process finished (host skylake, process 1129226)
* Info: Process finished (host skylake, process 1129205)
Your experiment path is /scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_5
To display your profiling results:
##########################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##########################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_5 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_5 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_5 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_5 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_5 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_5 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_5 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_5 #
##########################################################################################################################################################################
* Info: Selecting the 'perf-high-ppn' engine for node skylake
* Info: Process launched (host skylake, process 1133185)
* Info: Process launched (host skylake, process 1133187)
* Info: Process launched (host skylake, process 1133191)
* Info: Process launched (host skylake, process 1133189)
* Info: Process launched (host skylake, process 1133190)
* Info: Process launched (host skylake, process 1133192)
* Info: Process launched (host skylake, process 1133193)
* Info: Process launched (host skylake, process 1133194)
* Info: Process launched (host skylake, process 1133196)
* Info: Process launched (host skylake, process 1133198)
* Info: Process launched (host skylake, process 1133201)
* Info: Process launched (host skylake, process 1133203)
* Info: Process launched (host skylake, process 1133195)
* Info: Process launched (host skylake, process 1133211)
* Info: Process launched (host skylake, process 1133212)
* Info: Process launched (host skylake, process 1133213)
* Info: Process launched (host skylake, process 1133214)
* Info: Process launched (host skylake, process 1133215)
* Info: Process launched (host skylake, process 1133216)
* Info: Process launched (host skylake, process 1133220)
* Info: Process launched (host skylake, process 1133219)
* Info: Process launched (host skylake, process 1133221)
* Info: Process launched (host skylake, process 1133222)
* Info: Process launched (host skylake, process 1133217)
* Info: Process launched (host skylake, process 1133230)
* Info: Process launched (host skylake, process 1133233)
* Info: Process launched (host skylake, process 1133234)
* Info: Process launched (host skylake, process 1133235)
* Info: Process launched (host skylake, process 1133237)
* Info: Process launched (host skylake, process 1133238)
* Info: Process launched (host skylake, process 1133239)
* Info: Process launched (host skylake, process 1133241)
* Info: Process launched (host skylake, process 1133242)
* Info: Process launched (host skylake, process 1133246)
* Info: Process launched (host skylake, process 1133243)
* Info: Process launched (host skylake, process 1133251)
* Info: Process launched (host skylake, process 1133252)
* Info: Process launched (host skylake, process 1133254)
* Info: Process launched (host skylake, process 1133256)
* Info: Process launched (host skylake, process 1133258)
* Info: Process launched (host skylake, process 1133259)
* Info: Process launched (host skylake, process 1133261)
* Info: Process launched (host skylake, process 1133262)
* Info: Process launched (host skylake, process 1133263)
* Info: Process launched (host skylake, process 1133264)
* Info: Process launched (host skylake, process 1133268)
* Info: Process launched (host skylake, process 1133271)
* Info: Process launched (host skylake, process 1133279)
* Info: Process launched (host skylake, process 1133280)
* Info: Process launched (host skylake, process 1133281)
* Info: Process launched (host skylake, process 1133284)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host skylake, process 1133287) 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| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 52
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 2023-07-13 08:05:33.143
***** ** *** *** ** PROGRAM STARTED ON skylake
** **** ****** PROGRAM STARTED BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 1133185
**** ** ******* ** PROGRAM STARTED IN /tmp/cp2k_svp
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp fftw3 parallel scalapack max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jul 10 16:15:40 CEST 2023
CP2K| Program compiled on skylake
CP2K| Program compiled for Linux-intel-x86_64-minimal
CP2K| Data directory path /scratch/eoseret/cp2k-2023.1/data
CP2K| Input file name mol22_s1.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name EMSL_BASIS_SETS
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 mol22_svp
GLOBAL| Run type CELL_OPT
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 52
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 Intel(R) Xeon(R) Platinum 8170 CPU @ 2.10GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197488260 197488260 197488260 197488260
MEMORY| MemFree 149917784 149917784 149918036 149917808
MEMORY| Buffers 356636 356628 356636 356628
MEMORY| Cached 33257404 33257404 33257412 33257411
MEMORY| Slab 1679496 1679496 1679496 1679496
MEMORY| SReclaimable 1165048 1165048 1165048 1165048
MEMORY| MemLikelyFree 184696872 184696872 184697124 184696896
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: 3
- Atoms: 240
- Shell sets: 1536
- Shells: 1536
- Primitive Cartesian functions: 3168
- Cartesian basis functions: 3792
- Spherical basis functions: 3552
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.189
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 5706.849139
CELL| Vector a [angstrom]: 18.636 0.000 0.000 |a| = 18.635778
CELL| Vector b [angstrom]: -4.137 16.418 0.000 |b| = 16.931143
CELL| Vector c [angstrom]: 2.833 -4.878 18.652 |c| = 19.486412
CELL| Angle (b,c), alpha [degree]: 106.156113
CELL| Angle (a,c), beta [degree]: 81.641149
CELL| Angle (a,b), gamma [degree]: 104.141951
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 2.7 0.67952880 -1834.6484196304 -1.83E+03
2 Broy./Diag. 0.40E+00 3.7 0.34602830 -1731.9877193096 1.03E+02
3 Broy./Diag. 0.40E+00 3.7 0.05797287 -1801.3055415400 -6.93E+01
4 Broy./Diag. 0.40E+00 3.7 0.04754392 -1816.8655775120 -1.56E+01
5 Broy./Diag. 0.40E+00 3.8 0.01589236 -1826.4779073455 -9.61E+00
6 Broy./Diag. 0.40E+00 3.8 0.00385360 -1825.3928320974 1.09E+00
7 Broy./Diag. 0.40E+00 3.8 0.00295708 -1824.1117485427 1.28E+00
8 Broy./Diag. 0.40E+00 3.8 0.00179155 -1823.6547634643 4.57E-01
9 Broy./Diag. 0.40E+00 3.8 0.00469153 -1823.6626307014 -7.87E-03
10 Broy./Diag. 0.40E+00 3.9 0.00406206 -1823.6988555785 -3.62E-02
11 Broy./Diag. 0.40E+00 3.9 0.00245607 -1823.7487624431 -4.99E-02
12 Broy./Diag. 0.40E+00 3.9 0.00222342 -1823.7898116336 -4.10E-02
13 Broy./Diag. 0.40E+00 3.9 0.00029295 -1823.8131479843 -2.33E-02
14 Broy./Diag. 0.40E+00 3.9 0.00010689 -1823.8221013928 -8.95E-03
15 Broy./Diag. 0.40E+00 3.9 0.00004826 -1823.8195848236 2.52E-03
16 Broy./Diag. 0.40E+00 3.9 0.00002096 -1823.8158267047 3.76E-03
17 Broy./Diag. 0.40E+00 3.9 0.00001724 -1823.8154320576 3.95E-04
18 Broy./Diag. 0.40E+00 3.9 0.00002389 -1823.8156119662 -1.80E-04
19 Broy./Diag. 0.40E+00 3.9 0.00002907 -1823.8160179693 -4.06E-04
20 Broy./Diag. 0.40E+00 3.9 0.00001827 -1823.8162119125 -1.94E-04
21 Broy./Diag. 0.40E+00 3.9 0.00001491 -1823.8162734220 -6.15E-05
22 Broy./Diag. 0.40E+00 3.9 0.00000766 -1823.8163048093 -3.14E-05
23 Broy./Diag. 0.40E+00 3.9 0.00000788 -1823.8163108586 -6.05E-06
24 Broy./Diag. 0.40E+00 3.9 0.00000137 -1823.8162786353 3.22E-05
25 Broy./Diag. 0.40E+00 3.9 0.00000213 -1823.8162313977 4.72E-05
26 Broy./Diag. 0.40E+00 3.9 0.00000235 -1823.8162098208 2.16E-05
27 Broy./Diag. 0.40E+00 3.9 0.00000105 -1823.8162003896 9.43E-06
28 Broy./Diag. 0.40E+00 3.9 0.00000084 -1823.8161957266 4.66E-06
29 Broy./Diag. 0.40E+00 3.9 0.00000058 -1823.8161990530 -3.33E-06
30 Broy./Diag. 0.40E+00 3.9 0.00000055 -1823.8161994160 -3.63E-07
31 Broy./Diag. 0.40E+00 3.9 0.00000040 -1823.8162016087 -2.19E-06
32 Broy./Diag. 0.40E+00 3.9 0.00000025 -1823.8162027012 -1.09E-06
33 Broy./Diag. 0.40E+00 3.9 0.00000016 -1823.8162034577 -7.57E-07
34 Broy./Diag. 0.40E+00 3.9 0.00000012 -1823.8162035791 -1.21E-07
35 Broy./Diag. 0.40E+00 3.9 0.00000005 -1823.8162037342 -1.55E-07
*** SCF run converged in 35 steps ***
Electronic density on regular grids: -1119.9991406585 0.0008593415
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: 0.0008593325
Total charge density g-space grids: 0.0008593325
Overlap energy of the core charge distribution: 0.00017994163113
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1295.41149630671316
Hartree energy: 1826.80619073344974
Exchange-correlation energy: -487.64510822891577
Dispersion energy: -0.44977024778733
Total energy: -1823.81620373423107
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1823.816203074765781
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -1823.8162030748
Internal Pressure [bar] = 48574.7620699603
Used time = 139.264
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.60132
CELL| Volume [angstrom^3]: 5768.143110
CELL| Vector a [angstrom]: 18.671 0.000 0.000 |a| = 18.670555
CELL| Vector b [angstrom]: -4.125 16.518 0.000 |b| = 17.025304
CELL| Vector c [angstrom]: 2.859 -4.864 18.703 |c| = 19.535891
CELL| Angle (b,c), alpha [degree]: 106.082870
CELL| Angle (a,c), beta [degree]: 81.585677
CELL| Angle (a,b), gamma [degree]: 104.021723
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 2.6 0.50958219 -1824.0155509644 -1.82E+03
2 Broy./Diag. 0.40E+00 3.7 0.04945424 -1828.6021783021 -4.59E+00
3 Broy./Diag. 0.40E+00 3.7 0.01149422 -1824.1203996304 4.48E+00
4 Broy./Diag. 0.40E+00 3.7 0.00281304 -1824.6859186950 -5.66E-01
5 Broy./Diag. 0.40E+00 3.7 0.00139023 -1824.2813751453 4.05E-01
6 Broy./Diag. 0.40E+00 3.8 0.00068194 -1824.3548526705 -7.35E-02
7 Broy./Diag. 0.40E+00 3.8 0.00254947 -1824.3558693996 -1.02E-03
8 Broy./Diag. 0.40E+00 3.8 0.00215182 -1824.3674985486 -1.16E-02
9 Broy./Diag. 0.40E+00 3.8 0.00054466 -1824.3705640725 -3.07E-03
10 Broy./Diag. 0.40E+00 3.9 0.00048225 -1824.3701960788 3.68E-04
11 Broy./Diag. 0.40E+00 3.9 0.00022784 -1824.3705050794 -3.09E-04
12 Broy./Diag. 0.40E+00 3.9 0.00017859 -1824.3702574054 2.48E-04
13 Broy./Diag. 0.40E+00 3.9 0.00007287 -1824.3702464900 1.09E-05
14 Broy./Diag. 0.40E+00 3.9 0.00002313 -1824.3702286497 1.78E-05
15 Broy./Diag. 0.40E+00 3.9 0.00002915 -1824.3701533079 7.53E-05
16 Broy./Diag. 0.40E+00 3.9 0.00001827 -1824.3701159788 3.73E-05
17 Broy./Diag. 0.40E+00 3.9 0.00001414 -1824.3701412677 -2.53E-05
18 Broy./Diag. 0.40E+00 3.9 0.00000985 -1824.3701370593 4.21E-06
19 Broy./Diag. 0.40E+00 3.9 0.00000716 -1824.3701233510 1.37E-05
20 Broy./Diag. 0.40E+00 3.9 0.00000734 -1824.3701275559 -4.20E-06
21 Broy./Diag. 0.40E+00 3.9 0.00000490 -1824.3701373804 -9.82E-06
22 Broy./Diag. 0.40E+00 3.9 0.00000234 -1824.3701432310 -5.85E-06
23 Broy./Diag. 0.40E+00 3.9 0.00000159 -1824.3701457896 -2.56E-06
24 Broy./Diag. 0.40E+00 3.9 0.00000116 -1824.3701462571 -4.67E-07
25 Broy./Diag. 0.40E+00 3.9 0.00000069 -1824.3701476102 -1.35E-06
26 Broy./Diag. 0.40E+00 3.9 0.00000068 -1824.3701498641 -2.25E-06
27 Broy./Diag. 0.40E+00 3.9 0.00000029 -1824.3701496708 1.93E-07
28 Broy./Diag. 0.40E+00 3.9 0.00000027 -1824.3701483281 1.34E-06
29 Broy./Diag. 0.40E+00 3.9 0.00000027 -1824.3701481199 2.08E-07
30 Broy./Diag. 0.40E+00 3.9 0.00000021 -1824.3701483170 -1.97E-07
31 Broy./Diag. 0.40E+00 3.9 0.00000012 -1824.3701481800 1.37E-07
32 Broy./Diag. 0.40E+00 3.9 0.00000010 -1824.3701478593 3.21E-07
*** SCF run converged in 32 steps ***
Electronic density on regular grids: -1120.0005326469 -0.0005326469
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0005326559
Total charge density g-space grids: -0.0005326559
Overlap energy of the core charge distribution: 0.00013189874140
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1288.62741506720477
Hartree energy: 1831.41512854931898
Exchange-correlation energy: -486.02753051517595
Dispersion energy: -0.44610062002107
Total energy: -1824.37014785925408
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.370147557051723
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -1824.3701475571
Internal Pressure [bar] = 23629.6327008833
Real energy change = -0.5539444823
Predicted change in energy = -0.6857166855
Scaling factor = 0.6013206884
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 127.592
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0284979122
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1748937981
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0172960909
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 23529.6327008833
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1458
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Step is scaled; Scaling factor = 0.82319
CELL| Volume [angstrom^3]: 5822.583035
CELL| Vector a [angstrom]: 18.694 0.000 0.000 |a| = 18.693935
CELL| Vector b [angstrom]: -4.119 16.618 0.000 |b| = 17.120789
CELL| Vector c [angstrom]: 2.890 -4.862 18.743 |c| = 19.577811
CELL| Angle (b,c), alpha [degree]: 106.056461
CELL| Angle (a,c), beta [degree]: 81.511075
CELL| Angle (a,b), gamma [degree]: 103.919700
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 2.7 0.75697937 -1824.1799767837 -1.82E+03
2 Broy./Diag. 0.40E+00 3.7 0.03831817 -1819.5610022604 4.62E+00
3 Broy./Diag. 0.40E+00 3.8 0.01017240 -1824.3382517716 -4.78E+00
4 Broy./Diag. 0.40E+00 3.8 0.00365464 -1824.0300958815 3.08E-01
5 Broy./Diag. 0.40E+00 3.8 0.00191969 -1824.6045665782 -5.74E-01
6 Broy./Diag. 0.40E+00 3.8 0.00619123 -1824.5444706635 6.01E-02
7 Broy./Diag. 0.40E+00 3.8 0.00620272 -1824.5300414911 1.44E-02
8 Broy./Diag. 0.40E+00 3.9 0.00141999 -1824.5158437173 1.42E-02
9 Broy./Diag. 0.40E+00 3.9 0.00141509 -1824.5107054628 5.14E-03
10 Broy./Diag. 0.40E+00 3.9 0.00098404 -1824.5100253585 6.80E-04
11 Broy./Diag. 0.40E+00 3.9 0.00058010 -1824.5108151901 -7.90E-04
12 Broy./Diag. 0.40E+00 3.9 0.00042841 -1824.5105572937 2.58E-04
13 Broy./Diag. 0.40E+00 3.9 0.00026620 -1824.5109265971 -3.69E-04
14 Broy./Diag. 0.40E+00 3.9 0.00010801 -1824.5112826269 -3.56E-04
15 Broy./Diag. 0.40E+00 3.9 0.00010156 -1824.5117623581 -4.80E-04
16 Broy./Diag. 0.40E+00 3.9 0.00008484 -1824.5119885134 -2.26E-04
17 Broy./Diag. 0.40E+00 4.0 0.00004215 -1824.5121356690 -1.47E-04
18 Broy./Diag. 0.40E+00 3.9 0.00003330 -1824.5121371836 -1.51E-06
19 Broy./Diag. 0.40E+00 3.9 0.00002041 -1824.5121448201 -7.64E-06
20 Broy./Diag. 0.40E+00 3.9 0.00001058 -1824.5121626334 -1.78E-05
21 Broy./Diag. 0.40E+00 3.9 0.00000721 -1824.5121693521 -6.72E-06
22 Broy./Diag. 0.40E+00 3.9 0.00000660 -1824.5121555377 1.38E-05
23 Broy./Diag. 0.40E+00 3.9 0.00000560 -1824.5121393208 1.62E-05
24 Broy./Diag. 0.40E+00 3.9 0.00000309 -1824.5121318696 7.45E-06
25 Broy./Diag. 0.40E+00 3.9 0.00000273 -1824.5121342844 -2.41E-06
26 Broy./Diag. 0.40E+00 3.9 0.00000176 -1824.5121328085 1.48E-06
27 Broy./Diag. 0.40E+00 3.9 0.00000177 -1824.5121272481 5.56E-06
28 Broy./Diag. 0.40E+00 3.9 0.00000136 -1824.5121253391 1.91E-06
29 Broy./Diag. 0.40E+00 3.9 0.00000098 -1824.5121263503 -1.01E-06
30 Broy./Diag. 0.40E+00 3.9 0.00000063 -1824.5121273867 -1.04E-06
31 Broy./Diag. 0.40E+00 3.9 0.00000038 -1824.5121277574 -3.71E-07
32 Broy./Diag. 0.40E+00 3.9 0.00000029 -1824.5121268741 8.83E-07
33 Broy./Diag. 0.40E+00 3.9 0.00000030 -1824.5121265916 2.82E-07
34 Broy./Diag. 0.40E+00 3.9 0.00000025 -1824.5121269439 -3.52E-07
35 Broy./Diag. 0.40E+00 3.9 0.00000019 -1824.5121273171 -3.73E-07
36 Broy./Diag. 0.40E+00 3.9 0.00000014 -1824.5121273444 -2.73E-08
37 Broy./Diag. 0.40E+00 3.9 0.00000009 -1824.5121271929 1.51E-07
*** SCF run converged in 37 steps ***
Electronic density on regular grids: -1120.0017180791 -0.0017180791
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0017180881
Total charge density g-space grids: -0.0017180881
Overlap energy of the core charge distribution: 0.00016607902279
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1287.61187392016632
Hartree energy: 1831.96086470138312
Exchange-correlation energy: -485.70351861678063
Dispersion energy: -0.44232103740042
Total energy: -1824.51212719293085
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.512127013917961
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -1824.5121270139
Internal Pressure [bar] = 21368.7326327799
Real energy change = -0.1419794569
Predicted change in energy = -0.1282598118
Scaling factor = 0.8231922394
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 148.843
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0177556804
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1365573195
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0146575919
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 21268.7326327799
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1780
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.48036
CELL| Volume [angstrom^3]: 5879.791628
CELL| Vector a [angstrom]: 18.729 0.000 0.000 |a| = 18.729270
CELL| Vector b [angstrom]: -4.112 16.718 0.000 |b| = 17.216244
CELL| Vector c [angstrom]: 2.923 -4.868 18.778 |c| = 19.617897
CELL| Angle (b,c), alpha [degree]: 106.053333
CELL| Angle (a,c), beta [degree]: 81.432546
CELL| Angle (a,b), gamma [degree]: 103.817670
CELL| Numerically orthorhombic: NO
CELL| Periodicity XYZ
Number of electrons: 1120
Number of occupied orbitals: 560
Number of molecular orbitals: 560
Number of orbital functions: 3552
Number of independent orbital functions: 3552
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 2.6 0.21806911 -1824.4921636377 -1.82E+03
2 Broy./Diag. 0.40E+00 3.7 0.02695221 -1828.4671724075 -3.98E+00
3 Broy./Diag. 0.40E+00 3.7 0.00976739 -1825.0687530087 3.40E+00
4 Broy./Diag. 0.40E+00 3.7 0.00294752 -1825.0915077138 -2.28E-02
5 Broy./Diag. 0.40E+00 3.7 0.00486464 -1824.5941757691 4.97E-01
6 Broy./Diag. 0.40E+00 3.8 0.00871952 -1824.5645551971 2.96E-02
7 Broy./Diag. 0.40E+00 3.8 0.00546697 -1824.5898979181 -2.53E-02
8 Broy./Diag. 0.40E+00 3.8 0.00355030 -1824.6051481293 -1.53E-02
9 Broy./Diag. 0.40E+00 3.9 0.00293223 -1824.6117234266 -6.58E-03
10 Broy./Diag. 0.40E+00 3.9 0.00150364 -1824.6142122558 -2.49E-03
11 Broy./Diag. 0.40E+00 3.9 0.00103003 -1824.6156154110 -1.40E-03
12 Broy./Diag. 0.40E+00 3.9 0.00061258 -1824.6155011595 1.14E-04
13 Broy./Diag. 0.40E+00 3.9 0.00043705 -1824.6156961032 -1.95E-04
14 Broy./Diag. 0.40E+00 3.9 0.00019310 -1824.6150073538 6.89E-04
15 Broy./Diag. 0.40E+00 3.9 0.00009472 -1824.6147063109 3.01E-04
16 Broy./Diag. 0.40E+00 3.9 0.00003097 -1824.6141015594 6.05E-04
17 Broy./Diag. 0.40E+00 3.9 0.00003595 -1824.6135981942 5.03E-04
18 Broy./Diag. 0.40E+00 3.9 0.00003378 -1824.6135147686 8.34E-05
19 Broy./Diag. 0.40E+00 3.9 0.00002778 -1824.6134766460 3.81E-05
20 Broy./Diag. 0.40E+00 3.9 0.00001422 -1824.6134500284 2.66E-05
21 Broy./Diag. 0.40E+00 3.9 0.00001257 -1824.6134317976 1.82E-05
22 Broy./Diag. 0.40E+00 3.9 0.00000798 -1824.6134247452 7.05E-06
23 Broy./Diag. 0.40E+00 3.9 0.00000403 -1824.6134339917 -9.25E-06
24 Broy./Diag. 0.40E+00 3.9 0.00000461 -1824.6134448821 -1.09E-05
25 Broy./Diag. 0.40E+00 3.9 0.00000310 -1824.6134477239 -2.84E-06
26 Broy./Diag. 0.40E+00 3.9 0.00000186 -1824.6134449387 2.79E-06
27 Broy./Diag. 0.40E+00 3.9 0.00000190 -1824.6134428261 2.11E-06
28 Broy./Diag. 0.40E+00 3.9 0.00000129 -1824.6134434861 -6.60E-07
29 Broy./Diag. 0.40E+00 3.9 0.00000106 -1824.6134443490 -8.63E-07
30 Broy./Diag. 0.40E+00 3.9 0.00000090 -1824.6134441134 2.36E-07
31 Broy./Diag. 0.40E+00 3.9 0.00000065 -1824.6134429875 1.13E-06
32 Broy./Diag. 0.40E+00 3.9 0.00000071 -1824.6134415073 1.48E-06
33 Broy./Diag. 0.40E+00 3.9 0.00000029 -1824.6134409636 5.44E-07
34 Broy./Diag. 0.40E+00 3.9 0.00000029 -1824.6134408885 7.51E-08
35 Broy./Diag. 0.40E+00 3.9 0.00000027 -1824.6134407768 1.12E-07
36 Broy./Diag. 0.40E+00 3.9 0.00000016 -1824.6134405887 1.88E-07
37 Broy./Diag. 0.40E+00 3.9 0.00000013 -1824.6134402929 2.96E-07
38 Broy./Diag. 0.40E+00 3.9 0.00000011 -1824.6134401331 1.60E-07
39 Broy./Diag. 0.40E+00 3.9 0.00000008 -1824.6134401422 -9.15E-09
*** SCF run converged in 39 steps ***
Electronic density on regular grids: -1120.0063311828 -0.0063311828
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0063311919
Total charge density g-space grids: -0.0063311919
Overlap energy of the core charge distribution: 0.00015524876800
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1285.25982178593677
Hartree energy: 1833.50480111973957
Exchange-correlation energy: -485.00081466052148
Dispersion energy: -0.43821139682729
Total energy: -1824.61344014222641
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.613440264887231
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -1824.6134402649
Internal Pressure [bar] = 15493.7177890399
Real energy change = -0.1013132510
Predicted change in energy = -0.0943906282
Scaling factor = 0.4803616961
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 155.504
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0150020089
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0916480864
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0148278390
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 15393.7177890399
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1807
*** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED ***
*** EXITING GEOMETRY OPTIMIZATION ***
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 18 x 16 x 18 44292096 100.0% 0.0% 0.0%
flops 18 x 16 x 14 135862272 100.0% 0.0% 0.0%
flops 14 x 16 x 18 135862272 100.0% 0.0% 0.0%
flops 14 x 16 x 14 385351680 100.0% 0.0% 0.0%
flops 18 x 18 x 16 1131190272 100.0% 0.0% 0.0%
flops 18 x 32 x 18 1505931264 100.0% 0.0% 0.0%
flops 18 x 14 x 16 3345850368 100.0% 0.0% 0.0%
flops 14 x 18 x 16 3345850368 100.0% 0.0% 0.0%
flops 18 x 32 x 14 4619317248 100.0% 0.0% 0.0%
flops 14 x 32 x 18 4619317248 100.0% 0.0% 0.0%
flops 14 x 14 x 16 9606747136 100.0% 0.0% 0.0%
flops 14 x 32 x 14 13101957120 100.0% 0.0% 0.0%
flops 18 x 18 x 32 38460469248 100.0% 0.0% 0.0%
flops 18 x 14 x 32 113758912512 100.0% 0.0% 0.0%
flops 14 x 18 x 32 113758912512 100.0% 0.0% 0.0%
flops 14 x 14 x 32 326629402624 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 634.585226E+09 100.0% 0.0% 0.0%
flops max/rank 13.640589E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 46260432 100.0% 0.0% 0.0%
number of processed stacks 572184 100.0% 0.0% 0.0%
average stack size 80.8 0.0 0.0
marketing flops 2.162001E+12
-------------------------------------------------------------------------------
# multiplications 153
max memory usage/rank 1.886249E+09
# max total images/rank 13
# max 3D layers 1
# MPI messages exchanged 302328
MPI messages size (bytes):
total size 66.491822E+09
min size 0.000000E+00
max size 1.299872E+06
average size 219.932734E+03
MPI breakdown and total messages size (bytes):
size <= 128 91824 0
128 < size <= 8192 0 0
8192 < size <= 32768 4131 74497536
32768 < size <= 131072 67473 2360185344
131072 < size <= 4194304 138900 64057152000
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:290 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 52 Suggested: 49 100 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 17 12.
MP_Allreduce 1105 9.
MP_Alltoall 3205 329662.
MP_ISend 15912 88982.
MP_IRecv 15912 81868.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate general REF 21211664 20.69%
1 integrate general REF 20634144 20.13%
2 collocate general REF 13243200 12.92%
2 integrate general REF 12882672 12.57%
0 collocate general REF 12743368 12.43%
0 integrate general REF 12347880 12.04%
3 integrate general REF 4001760 3.90%
3 collocate general REF 3707184 3.62%
4 integrate general REF 925208 0.90%
5 integrate general REF 360528 0.35%
4 collocate general REF 357416 0.35%
6 integrate general REF 100912 0.10%
7 integrate general REF 9728 0.01%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1807
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 16
MP_Bcast 899 5372099.
MP_Allreduce 2437 2505.
MP_Sync 165
MP_Alltoall 1967 11639155.
MP_SendRecv 17574 143028.
MP_ISendRecv 14994 96568.
MP_Wait 29584
MP_comm_split 3
MP_ISend 11912 974110.
MP_IRecv 11912 974110.
MP_Recv 275 499008.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- 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
Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan;
Najibi, Asim; Grimme, Stefan. , 19 (48), (2017).
A look at the density functional theory zoo with the advanced GMTKN55 database
for general main group thermochemistry, kinetics and noncovalent interactions.
https://doi.org/10.1039/C7CP04913G
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
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
Grimme, S; Ehrlich, S; Goerigk, L.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional theory.
https://doi.org/10.1002/jcc.21759
Grimme, S; Antony, J; Ehrlich, S; Krieg, H.
JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
A consistent and accurate ab initio parametrization of density
functional dispersion correction (DFT-D) for the 94 elements H-Pu.
https://doi.org/10.1063/1.3382344
Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M.
PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007).
Efficient and accurate Car-Parrinello-like approach to
Born-Oppenheimer molecular dynamics.
https://doi.org/10.1103/PhysRevLett.98.066401
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
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://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://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 0.012 0.040 572.006 572.013
cp_cell_opt 1 2.0 0.000 0.001 571.212 571.218
geoopt_bfgs 1 3.0 0.003 0.010 571.212 571.217
cp_eval_at 4 4.0 0.001 0.009 570.991 570.991
qs_forces 4 5.0 0.001 0.001 570.984 570.984
qs_energies 4 6.0 0.000 0.001 560.711 560.717
scf_env_do_scf 4 7.0 0.001 0.003 553.204 553.251
scf_env_do_scf_inner_loop 143 8.0 0.005 0.038 553.203 553.248
rebuild_ks_matrix 147 9.9 0.001 0.001 229.937 229.953
qs_ks_build_kohn_sham_matrix 147 10.9 0.020 0.022 229.936 229.952
qs_ks_update_qs_env 143 9.0 0.001 0.001 220.780 220.795
sum_up_and_integrate 147 11.9 0.849 0.937 159.550 159.597
integrate_v_rspace 147 12.9 0.005 0.006 158.700 158.833
qs_rho_update_rho_low 147 9.0 0.001 0.001 148.988 149.001
calculate_rho_elec 147 10.0 0.477 0.517 148.987 149.000
qs_scf_new_mos 143 9.0 0.003 0.003 148.119 148.317
eigensolver 143 10.0 0.013 0.021 142.636 142.977
cp_fm_syevd 146 10.9 0.002 0.003 109.922 110.702
cp_fm_syevd_base 146 12.0 109.000 109.148 109.000 109.148
grid_collocate_task_list 147 11.0 99.250 104.976 99.250 104.976
grid_integrate_task_list 147 13.9 95.800 100.050 95.800 100.050
rs_pw_transfer 1184 13.4 0.014 0.016 73.476 77.073
potential_pw2rs 147 13.9 0.044 0.048 58.308 58.444
qs_vxc_create 147 11.9 0.004 0.005 54.593 55.161
xc_vxc_pw_create 147 12.9 5.269 5.878 54.589 55.156
pw_transfer 1907 12.9 0.199 0.225 51.833 53.023
density_rs2pw 147 11.0 0.012 0.013 48.358 51.772
fft_wrap_pw1pw2 1613 13.9 0.016 0.018 50.473 51.634
fft_wrap_pw1pw2_300 731 14.2 4.967 6.227 46.289 47.714
gspace_mixing 139 9.0 0.452 0.487 39.066 39.066
fft3d_ps 1613 15.9 21.759 23.099 36.461 37.883
xc_rho_set_and_dset_create 147 13.9 1.302 1.551 35.900 37.839
rs_pw_transfer_PW2RS_300 151 15.8 10.027 10.825 32.316 32.596
cp_fm_cholesky_restore 429 11.0 31.647 32.543 31.647 32.543
broyden_mixing 139 10.0 29.190 29.475 29.616 29.699
mp_waitany 11912 15.4 20.878 27.346 20.878 27.346
xc_pw_derive 882 14.9 0.005 0.006 21.558 25.881
pw_nn_compose_r 882 15.9 17.075 17.407 21.553 25.876
xc_functional_eval 147 14.9 0.002 0.002 23.386 25.352
pbe_lda_eval 147 15.9 23.384 25.350 23.384 25.350
rs_pw_transfer_RS2PW_300 151 13.0 7.124 8.242 18.249 21.858
rs_grid_zero 302 16.8 21.224 21.306 21.224 21.306
xc_pw_divergence 147 13.9 0.003 0.003 12.224 15.974
rs_pw_transfer_PW2RS_100 147 15.9 2.932 3.281 11.547 12.065
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2023-07-13 08:15:06.848
***** ** *** *** ** PROGRAM RAN ON skylake
** **** ****** PROGRAM RAN BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 1133185
**** ** ******* ** PROGRAM STOPPED IN /tmp/cp2k_svp
* Info: Process finished (host skylake, process 1133185)
* Info: Process finished (host skylake, process 1133238)
* Info: Process finished (host skylake, process 1133251)
* Info: Process finished (host skylake, process 1133237)
* Info: Process finished (host skylake, process 1133280)
* Info: Process finished (host skylake, process 1133196)
* Info: Process finished (host skylake, process 1133254)
* Info: Process finished (host skylake, process 1133219)
* Info: Process finished (host skylake, process 1133201)
* Info: Process finished (host skylake, process 1133287)
* Info: Process finished (host skylake, process 1133262)
* Info: Process finished (host skylake, process 1133281)
* Info: Process finished (host skylake, process 1133264)
* Info: Process finished (host skylake, process 1133258)
* Info: Process finished (host skylake, process 1133222)
* Info: Process finished (host skylake, process 1133212)
* Info: Process finished (host skylake, process 1133216)
* Info: Process finished (host skylake, process 1133230)
* Info: Process finished (host skylake, process 1133259)
* Info: Process finished (host skylake, process 1133187)
* Info: Process finished (host skylake, process 1133214)
* Info: Process finished (host skylake, process 1133198)
* Info: Process finished (host skylake, process 1133193)
* Info: Process finished (host skylake, process 1133217)
* Info: Process finished (host skylake, process 1133261)
* Info: Process finished (host skylake, process 1133235)
* Info: Process finished (host skylake, process 1133234)
* Info: Process finished (host skylake, process 1133271)
* Info: Process finished (host skylake, process 1133194)
* Info: Process finished (host skylake, process 1133190)
* Info: Process finished (host skylake, process 1133246)
* Info: Process finished (host skylake, process 1133268)
* Info: Process finished (host skylake, process 1133220)
* Info: Process finished (host skylake, process 1133243)
* Info: Process finished (host skylake, process 1133203)
* Info: Process finished (host skylake, process 1133195)
* Info: Process finished (host skylake, process 1133221)
* Info: Process finished (host skylake, process 1133256)
* Info: Process finished (host skylake, process 1133242)
* Info: Process finished (host skylake, process 1133252)
* Info: Process finished (host skylake, process 1133233)
* Info: Process finished (host skylake, process 1133215)
* Info: Process finished (host skylake, process 1133279)
* Info: Process finished (host skylake, process 1133213)
* Info: Process finished (host skylake, process 1133284)
* Info: Process finished (host skylake, process 1133241)
* Info: Process finished (host skylake, process 1133189)
* Info: Process finished (host skylake, process 1133239)
* Info: Process finished (host skylake, process 1133263)
* Info: Process finished (host skylake, process 1133192)
* Info: Process finished (host skylake, process 1133211)
* Info: Process finished (host skylake, process 1133191)
Info: 51/52 lprof instances finished
Your experiment path is /scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_6
To display your profiling results:
##########################################################################################################################################################################
# LEVEL | REPORT | COMMAND #
##########################################################################################################################################################################
# Functions | Cluster-wide | maqao lprof -df xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_6 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_6 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_6 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_6 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_6 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_6 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_6 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_WS_skx_nokp_svp/tools/lprof_npsu_run_6 #
##########################################################################################################################################################################
