* Info: Selecting the 'perf-high-ppn' engine for node skylake
* Info: Process launched (host skylake, process 916208)
* Info: Process launched (host skylake, process 916207)
* Info: Process launched (host skylake, process 916211)
* Info: Process launched (host skylake, process 916214)
* Info: Process launched (host skylake, process 916212)
* Info: Process launched (host skylake, process 916213)
* Info: Process launched (host skylake, process 916210)
* Info: Process launched (host skylake, process 916215)
* Info: Process launched (host skylake, process 916216)
* Info: Process launched (host skylake, process 916217)
* Info: Process launched (host skylake, process 916218)
* Info: Process launched (host skylake, process 916219)
* Info: Process launched (host skylake, process 916220)
* Info: Process launched (host skylake, process 916209)
* Info: Process launched (host skylake, process 916221)
* Info: Process launched (host skylake, process 916222)
* Info: Process launched (host skylake, process 916223)
* Info: Process launched (host skylake, process 916224)
* Info: Process launched (host skylake, process 916225)
* Info: Process launched (host skylake, process 916226)
* Info: Process launched (host skylake, process 916227)
* Info: Process launched (host skylake, process 916228)
* Info: Process launched (host skylake, process 916229)
* Info: Process launched (host skylake, process 916231)
* Info: Process launched (host skylake, process 916230)
* Info: Process launched (host skylake, process 916232)
* Info: Process launched (host skylake, process 916235)
* Info: Process launched (host skylake, process 916233)
* Info: Process launched (host skylake, process 916234)
* Info: Process launched (host skylake, process 916237)
* Info: Process launched (host skylake, process 916240)
* Info: Process launched (host skylake, process 916243)
* Info: Process launched (host skylake, process 916236)
* Info: Process launched (host skylake, process 916239)
* Info: Process launched (host skylake, process 916238)
* Info: Process launched (host skylake, process 916241)
* Info: Process launched (host skylake, process 916246)
* Info: Process launched (host skylake, process 916242)
* Info: Process launched (host skylake, process 916244)
* Info: Process launched (host skylake, process 916245)
* Info: Process launched (host skylake, process 916250)
* Info: Process launched (host skylake, process 916247)
* Info: Process launched (host skylake, process 916254)
* Info: Process launched (host skylake, process 916252)
* Info: Process launched (host skylake, process 916248)
* Info: Process launched (host skylake, process 916249)
* Info: Process launched (host skylake, process 916255)
* Info: Process launched (host skylake, process 916258)
* Info: Process launched (host skylake, process 916256)
* Info: Process launched (host skylake, process 916257)
* Info: Process launched (host skylake, process 916263)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host skylake, process 916309) 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 2023-07-12 10:37:27.610
***** ** *** *** ** PROGRAM STARTED ON skylake
** **** ****** PROGRAM STARTED BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 916239
**** ** ******* ** PROGRAM STARTED IN /tmp/cp2k_tzvp
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_tzvp
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 163363156 163363156 163363156 163363156
MEMORY| Buffers 275520 275520 275520 275520
MEMORY| Cached 22870144 22870144 22870144 22870144
MEMORY| Slab 1238184 1238184 1238184 1238184
MEMORY| SReclaimable 768132 768132 768132 768132
MEMORY| MemLikelyFree 187276952 187276952 187276952 187276952
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: 2736
- Shells: 2736
- Primitive Cartesian functions: 5136
- Cartesian basis functions: 8928
- Spherical basis functions: 7728
Maximum angular momentum of- Orbital basis functions: 3
- 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: 7728
Number of independent orbital functions: 7728
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 10.0 0.84797539 -1857.4760824570 -1.86E+03
2 Broy./Diag. 0.40E+00 13.0 0.15263856 -1750.6160084598 1.07E+02
3 Broy./Diag. 0.40E+00 13.0 0.03350717 -1820.8336039573 -7.02E+01
4 Broy./Diag. 0.40E+00 13.1 0.06742858 -1837.1282732643 -1.63E+01
5 Broy./Diag. 0.40E+00 13.1 0.01178444 -1847.0183072255 -9.89E+00
6 Broy./Diag. 0.40E+00 13.1 0.00610796 -1845.8034261052 1.21E+00
7 Broy./Diag. 0.40E+00 13.1 0.00408757 -1844.5988396459 1.20E+00
8 Broy./Diag. 0.40E+00 13.1 0.00261486 -1844.2029474253 3.96E-01
9 Broy./Diag. 0.40E+00 13.2 0.00404968 -1844.2490159612 -4.61E-02
10 Broy./Diag. 0.40E+00 13.2 0.00331431 -1844.3048832422 -5.59E-02
11 Broy./Diag. 0.40E+00 13.2 0.00115227 -1844.3586774667 -5.38E-02
12 Broy./Diag. 0.40E+00 13.2 0.00073857 -1844.4073347719 -4.87E-02
13 Broy./Diag. 0.40E+00 13.2 0.00071836 -1844.4160481619 -8.71E-03
14 Broy./Diag. 0.40E+00 13.2 0.00026003 -1844.4143802425 1.67E-03
15 Broy./Diag. 0.40E+00 13.2 0.00021458 -1844.4095164335 4.86E-03
16 Broy./Diag. 0.40E+00 13.2 0.00007868 -1844.4068760613 2.64E-03
17 Broy./Diag. 0.40E+00 13.2 0.00003417 -1844.4068943164 -1.83E-05
18 Broy./Diag. 0.40E+00 13.2 0.00002763 -1844.4069506599 -5.63E-05
19 Broy./Diag. 0.40E+00 13.2 0.00001244 -1844.4072981831 -3.48E-04
20 Broy./Diag. 0.40E+00 13.2 0.00001363 -1844.4075629621 -2.65E-04
21 Broy./Diag. 0.40E+00 13.2 0.00001043 -1844.4076160910 -5.31E-05
22 Broy./Diag. 0.40E+00 13.2 0.00000375 -1844.4076196471 -3.56E-06
23 Broy./Diag. 0.40E+00 13.2 0.00000305 -1844.4076101529 9.49E-06
24 Broy./Diag. 0.40E+00 13.2 0.00000218 -1844.4075877096 2.24E-05
25 Broy./Diag. 0.40E+00 13.2 0.00000214 -1844.4075512225 3.65E-05
26 Broy./Diag. 0.40E+00 13.2 0.00000076 -1844.4075319753 1.92E-05
27 Broy./Diag. 0.40E+00 13.2 0.00000094 -1844.4075193815 1.26E-05
28 Broy./Diag. 0.40E+00 13.2 0.00000072 -1844.4075183191 1.06E-06
29 Broy./Diag. 0.40E+00 13.2 0.00000045 -1844.4075171963 1.12E-06
30 Broy./Diag. 0.40E+00 13.2 0.00000033 -1844.4075174320 -2.36E-07
31 Broy./Diag. 0.40E+00 13.2 0.00000024 -1844.4075178937 -4.62E-07
32 Broy./Diag. 0.40E+00 13.2 0.00000017 -1844.4075190932 -1.20E-06
33 Broy./Diag. 0.40E+00 13.2 0.00000008 -1844.4075196138 -5.21E-07
*** SCF run converged in 33 steps ***
Electronic density on regular grids: -1119.9999461907 0.0000538093
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: 0.0000538003
Total charge density g-space grids: 0.0000538003
Overlap energy of the core charge distribution: 0.00017994163113
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1262.63474070324673
Hartree energy: 1841.97278476943507
Exchange-correlation energy: -490.62626254098188
Dispersion energy: -0.44977024778733
Total energy: -1844.40751961377850
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1844.407519191993742
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -1844.4075191920
Internal Pressure [bar] = 31675.5304103143
Used time = 445.617
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.87032
CELL| Volume [angstrom^3]: 5765.526799
CELL| Vector a [angstrom]: 18.651 0.000 0.000 |a| = 18.650944
CELL| Vector b [angstrom]: -4.129 16.518 0.000 |b| = 17.026188
CELL| Vector c [angstrom]: 2.860 -4.855 18.715 |c| = 19.544478
CELL| Angle (b,c), alpha [degree]: 106.050550
CELL| Angle (a,c), beta [degree]: 81.586611
CELL| Angle (a,b), gamma [degree]: 104.033631
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: 7728
Number of independent orbital functions: 7728
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 9.9 1.94146192 -1844.3440751676 -1.84E+03
2 Broy./Diag. 0.40E+00 12.9 0.33753775 -1849.2343868614 -4.89E+00
3 Broy./Diag. 0.40E+00 13.0 0.07560788 -1844.1455098189 5.09E+00
4 Broy./Diag. 0.40E+00 13.0 0.00692118 -1845.1632297653 -1.02E+00
5 Broy./Diag. 0.40E+00 13.0 0.01056872 -1845.1296333541 3.36E-02
6 Broy./Diag. 0.40E+00 13.0 0.01973035 -1844.9886223409 1.41E-01
7 Broy./Diag. 0.40E+00 13.0 0.01806579 -1844.9751189762 1.35E-02
8 Broy./Diag. 0.40E+00 13.1 0.02003785 -1844.9876260728 -1.25E-02
9 Broy./Diag. 0.40E+00 13.1 0.01677162 -1844.9740426986 1.36E-02
10 Broy./Diag. 0.40E+00 13.1 0.01658724 -1844.9846700105 -1.06E-02
11 Broy./Diag. 0.40E+00 13.1 0.00686034 -1844.9724943475 1.22E-02
12 Broy./Diag. 0.40E+00 13.1 0.00490610 -1844.9761420900 -3.65E-03
13 Broy./Diag. 0.40E+00 13.1 0.00439315 -1844.9763551252 -2.13E-04
14 Broy./Diag. 0.40E+00 13.2 0.00179147 -1844.9763056218 4.95E-05
15 Broy./Diag. 0.40E+00 13.1 0.00201344 -1844.9779267887 -1.62E-03
16 Broy./Diag. 0.40E+00 13.1 0.00101011 -1844.9792412059 -1.31E-03
17 Broy./Diag. 0.40E+00 13.1 0.00090684 -1844.9798806959 -6.39E-04
18 Broy./Diag. 0.40E+00 13.1 0.00051298 -1844.9800358663 -1.55E-04
19 Broy./Diag. 0.40E+00 13.1 0.00052996 -1844.9801827701 -1.47E-04
20 Broy./Diag. 0.40E+00 13.1 0.00031260 -1844.9806569276 -4.74E-04
21 Broy./Diag. 0.40E+00 13.1 0.00009528 -1844.9807672267 -1.10E-04
22 Broy./Diag. 0.40E+00 13.1 0.00007260 -1844.9807683476 -1.12E-06
23 Broy./Diag. 0.40E+00 13.1 0.00004305 -1844.9807730274 -4.68E-06
24 Broy./Diag. 0.40E+00 13.1 0.00005765 -1844.9808067005 -3.37E-05
25 Broy./Diag. 0.40E+00 13.1 0.00003610 -1844.9808152378 -8.54E-06
26 Broy./Diag. 0.40E+00 13.1 0.00004478 -1844.9808119925 3.25E-06
27 Broy./Diag. 0.40E+00 13.1 0.00002510 -1844.9808353511 -2.34E-05
28 Broy./Diag. 0.40E+00 13.1 0.00003017 -1844.9808281627 7.19E-06
29 Broy./Diag. 0.40E+00 13.1 0.00002330 -1844.9808310892 -2.93E-06
30 Broy./Diag. 0.40E+00 13.1 0.00001293 -1844.9808406452 -9.56E-06
31 Broy./Diag. 0.40E+00 13.1 0.00000656 -1844.9808497203 -9.08E-06
32 Broy./Diag. 0.40E+00 13.1 0.00000635 -1844.9808542963 -4.58E-06
33 Broy./Diag. 0.40E+00 13.1 0.00000435 -1844.9808588929 -4.60E-06
34 Broy./Diag. 0.40E+00 13.1 0.00000241 -1844.9808629537 -4.06E-06
35 Broy./Diag. 0.40E+00 13.1 0.00000165 -1844.9808661629 -3.21E-06
36 Broy./Diag. 0.40E+00 13.1 0.00000126 -1844.9808675498 -1.39E-06
37 Broy./Diag. 0.40E+00 13.1 0.00000119 -1844.9808682175 -6.68E-07
38 Broy./Diag. 0.40E+00 13.1 0.00000111 -1844.9808683310 -1.13E-07
39 Broy./Diag. 0.40E+00 13.1 0.00000125 -1844.9808683882 -5.72E-08
40 Broy./Diag. 0.40E+00 13.1 0.00000103 -1844.9808686668 -2.79E-07
41 Broy./Diag. 0.40E+00 13.1 0.00000051 -1844.9808686979 -3.11E-08
42 Broy./Diag. 0.40E+00 13.1 0.00000029 -1844.9808687907 -9.29E-08
43 Broy./Diag. 0.40E+00 13.1 0.00000030 -1844.9808687861 4.60E-09
44 Broy./Diag. 0.40E+00 13.1 0.00000020 -1844.9808687516 3.45E-08
45 Broy./Diag. 0.40E+00 13.1 0.00000014 -1844.9808687414 1.02E-08
46 Broy./Diag. 0.40E+00 13.1 0.00000014 -1844.9808687307 1.07E-08
47 Broy./Diag. 0.40E+00 13.1 0.00000010 -1844.9808687116 1.91E-08
*** SCF run converged in 47 steps ***
Electronic density on regular grids: -1119.9998693467 0.0001306533
Core density on regular grids: 1119.9999999909 -0.0000000091
Total charge density on r-space grids: 0.0001306442
Total charge density g-space grids: 0.0001306442
Overlap energy of the core charge distribution: 0.00017613696073
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1256.17183358668171
Hartree energy: 1846.36822517501832
Exchange-correlation energy: -489.13597350310442
Dispersion energy: -0.44593786782508
Total energy: -1844.98086871159148
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1844.980868674096200
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -1844.9808686741
Internal Pressure [bar] = 12489.4306790009
Real energy change = -0.5733494821
Predicted change in energy = -0.6618906838
Scaling factor = 0.8703239984
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 627.973
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0374803251
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1038940413
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0187948104
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 12389.4306790009
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1575
--------------------------
OPTIMIZATION STEP: 2
--------------------------
CELL| Volume [angstrom^3]: 5802.929944
CELL| Vector a [angstrom]: 18.656 0.000 0.000 |a| = 18.655660
CELL| Vector b [angstrom]: -4.128 16.592 0.000 |b| = 17.098058
CELL| Vector c [angstrom]: 2.881 -4.854 18.747 |c| = 19.578213
CELL| Angle (b,c), alpha [degree]: 106.027702
CELL| Angle (a,c), beta [degree]: 81.538001
CELL| Angle (a,b), gamma [degree]: 103.970984
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: 7728
Number of independent orbital functions: 7728
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 9.9 3.29701547 -1844.3962899246 -1.84E+03
2 Broy./Diag. 0.40E+00 12.9 0.11261542 -1839.6107953941 4.79E+00
3 Broy./Diag. 0.40E+00 13.0 0.03217249 -1845.6672253461 -6.06E+00
4 Broy./Diag. 0.40E+00 13.0 0.01752879 -1844.6877961237 9.79E-01
5 Broy./Diag. 0.40E+00 13.0 0.01974577 -1845.2346968519 -5.47E-01
6 Broy./Diag. 0.40E+00 13.0 0.01831350 -1845.2358713832 -1.17E-03
7 Broy./Diag. 0.40E+00 13.0 0.01434743 -1845.1400574484 9.58E-02
8 Broy./Diag. 0.40E+00 13.1 0.01870413 -1845.1402142828 -1.57E-04
9 Broy./Diag. 0.40E+00 13.1 0.01357123 -1845.1459928049 -5.78E-03
10 Broy./Diag. 0.40E+00 13.1 0.00917664 -1845.1399735249 6.02E-03
11 Broy./Diag. 0.40E+00 13.1 0.00422149 -1845.1372474876 2.73E-03
12 Broy./Diag. 0.40E+00 13.1 0.00267087 -1845.1379051949 -6.58E-04
13 Broy./Diag. 0.40E+00 13.1 0.00111827 -1845.1385751660 -6.70E-04
14 Broy./Diag. 0.40E+00 13.1 0.00110658 -1845.1376501325 9.25E-04
15 Broy./Diag. 0.40E+00 13.1 0.00045674 -1845.1366213500 1.03E-03
16 Broy./Diag. 0.40E+00 13.1 0.00027588 -1845.1363957140 2.26E-04
17 Broy./Diag. 0.40E+00 13.1 0.00011698 -1845.1363805794 1.51E-05
18 Broy./Diag. 0.40E+00 13.1 0.00010252 -1845.1362819883 9.86E-05
19 Broy./Diag. 0.40E+00 13.1 0.00009314 -1845.1362847537 -2.77E-06
20 Broy./Diag. 0.40E+00 13.1 0.00010671 -1845.1361811144 1.04E-04
21 Broy./Diag. 0.40E+00 13.1 0.00006580 -1845.1362532742 -7.22E-05
22 Broy./Diag. 0.40E+00 13.1 0.00004879 -1845.1362844107 -3.11E-05
23 Broy./Diag. 0.40E+00 13.1 0.00001791 -1845.1363215351 -3.71E-05
24 Broy./Diag. 0.40E+00 13.1 0.00003651 -1845.1363297568 -8.22E-06
25 Broy./Diag. 0.40E+00 13.1 0.00003987 -1845.1363090516 2.07E-05
26 Broy./Diag. 0.40E+00 13.1 0.00001096 -1845.1363248287 -1.58E-05
27 Broy./Diag. 0.40E+00 13.1 0.00000657 -1845.1363229651 1.86E-06
28 Broy./Diag. 0.40E+00 13.1 0.00000465 -1845.1363171851 5.78E-06
29 Broy./Diag. 0.40E+00 13.1 0.00000364 -1845.1363133222 3.86E-06
30 Broy./Diag. 0.40E+00 13.1 0.00000326 -1845.1363107005 2.62E-06
31 Broy./Diag. 0.40E+00 13.1 0.00000272 -1845.1363076415 3.06E-06
32 Broy./Diag. 0.40E+00 13.1 0.00000209 -1845.1363023068 5.33E-06
33 Broy./Diag. 0.40E+00 13.1 0.00000179 -1845.1362993662 2.94E-06
34 Broy./Diag. 0.40E+00 13.1 0.00000096 -1845.1362962214 3.14E-06
35 Broy./Diag. 0.40E+00 13.1 0.00000122 -1845.1362951506 1.07E-06
36 Broy./Diag. 0.40E+00 13.1 0.00000140 -1845.1362945267 6.24E-07
37 Broy./Diag. 0.40E+00 13.1 0.00000053 -1845.1362921975 2.33E-06
38 Broy./Diag. 0.40E+00 13.1 0.00000028 -1845.1362921557 4.18E-08
39 Broy./Diag. 0.40E+00 13.1 0.00000026 -1845.1362920682 8.75E-08
40 Broy./Diag. 0.40E+00 13.1 0.00000032 -1845.1362918459 2.22E-07
41 Broy./Diag. 0.40E+00 13.1 0.00000024 -1845.1362916568 1.89E-07
42 Broy./Diag. 0.40E+00 13.1 0.00000017 -1845.1362916235 3.33E-08
43 Broy./Diag. 0.40E+00 13.1 0.00000008 -1845.1362916026 2.09E-08
*** SCF run converged in 43 steps ***
Electronic density on regular grids: -1120.0000514521 -0.0000514521
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0000514611
Total charge density g-space grids: -0.0000514611
Overlap energy of the core charge distribution: 0.00019990807554
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1255.70044206113744
Hartree energy: 1846.47651441225935
Exchange-correlation energy: -488.93135591670477
Dispersion energy: -0.44289982800051
Total energy: -1845.13629160255505
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1845.136291628327854
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -1845.1362916283
Internal Pressure [bar] = 13473.6039061791
Real energy change = -0.1554229542
Predicted change in energy = -0.1205421792
Scaling factor = 0.8703239984
Step size = 0.1403090270
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 576.137
Convergence check :
Max. step size = 0.1403090270
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0193232755
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0979151759
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0098746382
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 13373.6039061791
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1830
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.89513
CELL| Volume [angstrom^3]: 5854.628721
CELL| Vector a [angstrom]: 18.674 0.000 0.000 |a| = 18.673809
CELL| Vector b [angstrom]: -4.131 16.692 0.000 |b| = 17.195730
CELL| Vector c [angstrom]: 2.911 -4.867 18.782 |c| = 19.619870
CELL| Angle (b,c), alpha [degree]: 106.047795
CELL| Angle (a,c), beta [degree]: 81.468003
CELL| Angle (a,b), gamma [degree]: 103.898792
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: 7728
Number of independent orbital functions: 7728
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 9.8 1.07189892 -1844.9287702105 -1.84E+03
2 Broy./Diag. 0.40E+00 12.8 0.06182378 -1850.0373844647 -5.11E+00
3 Broy./Diag. 0.40E+00 12.9 0.01032546 -1845.3119198598 4.73E+00
4 Broy./Diag. 0.40E+00 12.9 0.03016984 -1845.9809007504 -6.69E-01
5 Broy./Diag. 0.40E+00 12.9 0.02120671 -1845.3356796166 6.45E-01
6 Broy./Diag. 0.40E+00 12.9 0.02090922 -1845.2069664185 1.29E-01
7 Broy./Diag. 0.40E+00 12.9 0.01846596 -1845.1727902873 3.42E-02
8 Broy./Diag. 0.40E+00 13.0 0.01283529 -1845.2155813564 -4.28E-02
9 Broy./Diag. 0.40E+00 13.0 0.01438445 -1845.2157267451 -1.45E-04
10 Broy./Diag. 0.40E+00 13.0 0.00872776 -1845.2211656791 -5.44E-03
11 Broy./Diag. 0.40E+00 13.0 0.00441787 -1845.2266613141 -5.50E-03
12 Broy./Diag. 0.40E+00 13.0 0.00118458 -1845.2273442924 -6.83E-04
13 Broy./Diag. 0.40E+00 13.0 0.00079850 -1845.2273112400 3.31E-05
14 Broy./Diag. 0.40E+00 13.0 0.00033507 -1845.2270042927 3.07E-04
15 Broy./Diag. 0.40E+00 13.0 0.00022180 -1845.2270296358 -2.53E-05
16 Broy./Diag. 0.40E+00 13.0 0.00014318 -1845.2272312856 -2.02E-04
17 Broy./Diag. 0.40E+00 13.0 0.00009241 -1845.2269480646 2.83E-04
18 Broy./Diag. 0.40E+00 13.0 0.00005589 -1845.2267764237 1.72E-04
19 Broy./Diag. 0.40E+00 13.1 0.00008120 -1845.2268258622 -4.94E-05
20 Broy./Diag. 0.40E+00 13.0 0.00006459 -1845.2268472355 -2.14E-05
21 Broy./Diag. 0.40E+00 13.0 0.00007381 -1845.2268484230 -1.19E-06
22 Broy./Diag. 0.40E+00 13.0 0.00006016 -1845.2267630960 8.53E-05
23 Broy./Diag. 0.40E+00 13.0 0.00002281 -1845.2267823648 -1.93E-05
24 Broy./Diag. 0.40E+00 13.0 0.00001922 -1845.2267994971 -1.71E-05
25 Broy./Diag. 0.40E+00 13.0 0.00000990 -1845.2268108805 -1.14E-05
26 Broy./Diag. 0.40E+00 13.0 0.00000525 -1845.2268108668 1.37E-08
27 Broy./Diag. 0.40E+00 13.1 0.00000382 -1845.2268048107 6.06E-06
28 Broy./Diag. 0.40E+00 13.1 0.00000254 -1845.2268093392 -4.53E-06
29 Broy./Diag. 0.40E+00 13.0 0.00000249 -1845.2268159262 -6.59E-06
30 Broy./Diag. 0.40E+00 13.1 0.00000300 -1845.2268170328 -1.11E-06
31 Broy./Diag. 0.40E+00 13.1 0.00000344 -1845.2268176717 -6.39E-07
32 Broy./Diag. 0.40E+00 13.1 0.00000271 -1845.2268184358 -7.64E-07
33 Broy./Diag. 0.40E+00 13.0 0.00000194 -1845.2268193925 -9.57E-07
34 Broy./Diag. 0.40E+00 13.1 0.00000104 -1845.2268217995 -2.41E-06
35 Broy./Diag. 0.40E+00 13.1 0.00000080 -1845.2268227673 -9.68E-07
36 Broy./Diag. 0.40E+00 13.1 0.00000049 -1845.2268240450 -1.28E-06
37 Broy./Diag. 0.40E+00 13.0 0.00000050 -1845.2268247367 -6.92E-07
38 Broy./Diag. 0.40E+00 13.0 0.00000026 -1845.2268257765 -1.04E-06
39 Broy./Diag. 0.40E+00 13.1 0.00000019 -1845.2268266266 -8.50E-07
40 Broy./Diag. 0.40E+00 13.0 0.00000018 -1845.2268271353 -5.09E-07
41 Broy./Diag. 0.40E+00 13.0 0.00000015 -1845.2268273318 -1.96E-07
42 Broy./Diag. 0.40E+00 13.0 0.00000019 -1845.2268274089 -7.71E-08
43 Broy./Diag. 0.40E+00 13.0 0.00000013 -1845.2268274685 -5.96E-08
44 Broy./Diag. 0.40E+00 13.0 0.00000006 -1845.2268275709 -1.02E-07
*** SCF run converged in 44 steps ***
Electronic density on regular grids: -1120.0001042416 -0.0001042416
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0001042506
Total charge density g-space grids: -0.0001042506
Overlap energy of the core charge distribution: 0.00017057881811
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1253.24968108495523
Hartree energy: 1848.10581580007602
Exchange-correlation energy: -488.20481335340901
Dispersion energy: -0.43848944202483
Total energy: -1845.22682757090683
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1845.226827630573098
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -1845.2268276306
Internal Pressure [bar] = 8634.3931030529
Real energy change = -0.0905360022
Predicted change in energy = -0.0633585422
Scaling factor = 0.8951348681
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 585.591
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0179957470
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0639417235
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0102076876
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 8534.3931030529
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1898
*** MAXIMUM NUMBER OF OPTIMIZATION STEPS REACHED ***
*** EXITING GEOMETRY OPTIMIZATION ***
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 37 x 16 x 37 273361920 100.0% 0.0% 0.0%
flops 37 x 16 x 31 851532800 100.0% 0.0% 0.0%
flops 31 x 16 x 37 851532800 100.0% 0.0% 0.0%
flops 31 x 16 x 31 2637291520 100.0% 0.0% 0.0%
flops 37 x 37 x 16 7938009600 100.0% 0.0% 0.0%
flops 37 x 32 x 37 9294305280 100.0% 0.0% 0.0%
flops 37 x 31 x 16 24579347456 100.0% 0.0% 0.0%
flops 31 x 37 x 16 24579347456 100.0% 0.0% 0.0%
flops 37 x 32 x 31 28952115200 100.0% 0.0% 0.0%
flops 31 x 32 x 37 28952115200 100.0% 0.0% 0.0%
flops 31 x 31 x 16 76408879360 100.0% 0.0% 0.0%
flops 31 x 32 x 31 89667911680 100.0% 0.0% 0.0%
flops 37 x 37 x 32 269892326400 100.0% 0.0% 0.0%
flops 37 x 31 x 32 835697813504 100.0% 0.0% 0.0%
flops 31 x 37 x 32 835697813504 100.0% 0.0% 0.0%
flops 31 x 31 x 32 2597901898240 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 4.834176E+12 100.0% 0.0% 0.0%
flops max/rank 104.987532E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 74584944 100.0% 0.0% 0.0%
number of processed stacks 662040 100.0% 0.0% 0.0%
average stack size 112.7 0.0 0.0
marketing flops 11.839293E+12
-------------------------------------------------------------------------------
# multiplications 177
max memory usage/rank 1.980211E+09
# max total images/rank 13
# max 3D layers 1
# MPI messages exchanged 349752
MPI messages size (bytes):
total size 185.567003E+09
min size 0.000000E+00
max size 8.294400E+06
average size 530.567375E+03
MPI breakdown and total messages size (bytes):
size <= 128 106416 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 82836 6127994880
131072 < size <= 4194304 156600 150603264000
4194304 < size <= 16777216 3900 28835744000
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 1273 9.
MP_Alltoall 3709 1842804.
MP_ISend 18408 212976.
MP_IRecv 18408 197477.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate general REF 55094672 16.29%
1 integrate general REF 53804928 15.91%
2 collocate general REF 43825240 12.96%
2 integrate general REF 42799208 12.66%
0 collocate general REF 31077872 9.19%
0 integrate general REF 30301568 8.96%
3 integrate general REF 25861008 7.65%
3 collocate general REF 25685968 7.60%
4 integrate general REF 11479696 3.39%
4 collocate general REF 10434184 3.09%
5 integrate general REF 3445408 1.02%
5 collocate general REF 2477360 0.73%
6 integrate general REF 1065888 0.32%
6 collocate general REF 475760 0.14%
7 integrate general REF 244232 0.07%
8 integrate general REF 57984 0.02%
9 integrate general REF 11136 0.00%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1898
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 16
MP_Bcast 944 5191875.
MP_Allreduce 2701 2266.
MP_Sync 189
MP_Alltoall 2279 13680922.
MP_SendRecv 20310 143898.
MP_ISendRecv 17442 96539.
MP_Wait 34384
MP_comm_split 3
MP_ISend 13832 1020255.
MP_IRecv 13832 1020255.
MP_Recv 350 1103520.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- 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 0.017 0.035 2236.150 2236.158
cp_cell_opt 1 2.0 0.000 0.001 2235.328 2235.333
geoopt_bfgs 1 3.0 0.003 0.012 2235.328 2235.333
cp_eval_at 4 4.0 0.001 0.010 2235.104 2235.104
qs_forces 4 5.0 0.001 0.001 2235.097 2235.097
qs_energies 4 6.0 0.000 0.001 2208.485 2208.520
scf_env_do_scf 4 7.0 0.001 0.005 2186.654 2186.778
scf_env_do_scf_inner_loop 167 8.0 0.008 0.055 2186.654 2186.774
qs_scf_new_mos 167 9.0 0.004 0.005 1059.397 1060.737
eigensolver 167 10.0 0.020 0.031 1027.422 1027.903
cp_fm_syevd 170 10.9 0.004 0.010 716.149 718.300
cp_fm_syevd_base 170 12.0 713.964 714.191 713.964 714.191
rebuild_ks_matrix 171 9.9 0.001 0.001 603.355 603.461
qs_ks_build_kohn_sham_matrix 171 10.9 0.025 0.034 603.354 603.460
qs_ks_update_qs_env 167 9.0 0.001 0.002 580.725 580.828
sum_up_and_integrate 171 11.9 1.018 1.115 520.981 521.107
integrate_v_rspace 171 12.9 0.007 0.008 519.963 520.188
qs_rho_update_rho_low 171 9.0 0.001 0.002 509.960 510.056
calculate_rho_elec 171 10.0 0.555 0.603 509.959 510.055
grid_collocate_task_list 171 11.0 432.321 457.983 432.321 457.983
grid_integrate_task_list 171 13.9 425.392 446.474 425.392 446.474
cp_fm_cholesky_restore 501 11.0 304.324 306.831 304.324 306.831
rs_pw_transfer 1376 13.5 0.016 0.020 104.156 118.150
density_rs2pw 171 11.0 0.013 0.015 73.201 87.492
potential_pw2rs 171 13.9 0.051 0.056 70.329 70.491
qs_vxc_create 171 11.9 0.005 0.006 63.953 64.620
xc_vxc_pw_create 171 12.9 6.460 7.127 63.948 64.614
pw_transfer 2219 12.9 0.228 0.248 61.040 62.396
fft_wrap_pw1pw2 1877 13.9 0.019 0.022 59.457 60.829
mp_waitany 13832 15.4 42.774 57.330 42.774 57.330
fft_wrap_pw1pw2_300 851 14.2 6.385 7.265 54.649 56.257
rs_pw_transfer_RS2PW_300 175 13.0 5.766 6.330 35.580 50.560
gspace_mixing 163 9.0 0.530 0.572 46.324 46.324
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2023-07-12 11:14:45.411
***** ** *** *** ** PROGRAM RAN ON skylake
** **** ****** PROGRAM RAN BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 916239
**** ** ******* ** PROGRAM STOPPED IN /tmp/cp2k_tzvp
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Info: 51/52 lprof instances finished
Your experiment path is /scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/with_kpoints/tzvp/OV1_skx_MPI52_withkp_tzvp/tools/lprof_npsu_run_0
To display your profiling results:
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# LEVEL | REPORT | COMMAND #
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# Functions | Cluster-wide | maqao lprof -df xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/with_kpoints/tzvp/OV1_skx_MPI52_withkp_tzvp/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/with_kpoints/tzvp/OV1_skx_MPI52_withkp_tzvp/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/with_kpoints/tzvp/OV1_skx_MPI52_withkp_tzvp/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/with_kpoints/tzvp/OV1_skx_MPI52_withkp_tzvp/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/with_kpoints/tzvp/OV1_skx_MPI52_withkp_tzvp/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/with_kpoints/tzvp/OV1_skx_MPI52_withkp_tzvp/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/with_kpoints/tzvp/OV1_skx_MPI52_withkp_tzvp/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/with_kpoints/tzvp/OV1_skx_MPI52_withkp_tzvp/tools/lprof_npsu_run_0 #
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