* Info: Selecting the 'perf-high-ppn' engine for node skylake
* Info: Process launched (host skylake, process 66501)
* Info: Process launched (host skylake, process 66503)
* Info: Process launched (host skylake, process 66505)
* Info: Process launched (host skylake, process 66507)
* Info: Process launched (host skylake, process 66508)
* Info: Process launched (host skylake, process 66509)
* Info: Process launched (host skylake, process 66510)
* Info: Process launched (host skylake, process 66512)
* Info: Process launched (host skylake, process 66516)
* Info: Process launched (host skylake, process 66518)
* Info: Process launched (host skylake, process 66520)
* Info: Process launched (host skylake, process 66514)
* Info: Process launched (host skylake, process 66522)
* Info: Process launched (host skylake, process 66526)
* Info: Process launched (host skylake, process 66529)
* Info: Process launched (host skylake, process 66530)
* Info: Process launched (host skylake, process 66531)
* Info: Process launched (host skylake, process 66532)
* Info: Process launched (host skylake, process 66533)
* Info: Process launched (host skylake, process 66534)
* Info: Process launched (host skylake, process 66536)
* Info: Process launched (host skylake, process 66528)
* Info: Process launched (host skylake, process 66537)
* Info: Process launched (host skylake, process 66539)
* Info: Process launched (host skylake, process 66543)
* Info: Process launched (host skylake, process 66550)
* Info: Process launched (host skylake, process 66552)
* Info: Process launched (host skylake, process 66554)
* Info: Process launched (host skylake, process 66555)
* Info: Process launched (host skylake, process 66556)
* Info: Process launched (host skylake, process 66557)
* Info: Process launched (host skylake, process 66560)
* Info: Process launched (host skylake, process 66558)
* Info: Process launched (host skylake, process 66559)
* Info: Process launched (host skylake, process 66562)
* Info: Process launched (host skylake, process 66563)
* Info: Process launched (host skylake, process 66564)
* Info: Process launched (host skylake, process 66565)
* Info: Process launched (host skylake, process 66568)
* Info: Process launched (host skylake, process 66573)
* Info: Process launched (host skylake, process 66576)
* Info: Process launched (host skylake, process 66574)
* Info: Process launched (host skylake, process 66575)
* Info: Process launched (host skylake, process 66579)
* Info: Process launched (host skylake, process 66578)
* Info: Process launched (host skylake, process 66583)
* Info: Process launched (host skylake, process 66584)
* Info: Process launched (host skylake, process 66570)
* Info: Process launched (host skylake, process 66593)
* Info: Process launched (host skylake, process 66599)
* Info: Process launched (host skylake, process 66601)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host skylake, process 66603) 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 2023-07-18 11:54:39.624
***** ** *** *** ** PROGRAM STARTED ON skylake
** **** ****** PROGRAM STARTED BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 66501
**** ** ******* ** PROGRAM STARTED IN /tmp/nokpt_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 197488272 197488272 197488272 197488272
MEMORY| MemFree 181478684 181478620 181479376 181478845
MEMORY| Buffers 14916 14916 14916 14916
MEMORY| Cached 5469324 5467800 5469324 5468612
MEMORY| Slab 761196 760892 761236 761074
MEMORY| SReclaimable 354860 354564 354860 354740
MEMORY| MemLikelyFree 187317784 187316152 187317784 187317114
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 13.3 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 13.0 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 -1844.2029474251 3.96E-01
9 Broy./Diag. 0.40E+00 13.1 0.00404965 -1844.2490159652 -4.61E-02
10 Broy./Diag. 0.40E+00 13.2 0.00331427 -1844.3048832556 -5.59E-02
11 Broy./Diag. 0.40E+00 13.2 0.00115226 -1844.3586774717 -5.38E-02
12 Broy./Diag. 0.40E+00 13.2 0.00073850 -1844.4073347948 -4.87E-02
13 Broy./Diag. 0.40E+00 13.2 0.00071829 -1844.4160481752 -8.71E-03
14 Broy./Diag. 0.40E+00 13.2 0.00026003 -1844.4143802362 1.67E-03
15 Broy./Diag. 0.40E+00 13.2 0.00021455 -1844.4095164366 4.86E-03
16 Broy./Diag. 0.40E+00 13.2 0.00007875 -1844.4068759782 2.64E-03
17 Broy./Diag. 0.40E+00 13.2 0.00004047 -1844.4068889453 -1.30E-05
18 Broy./Diag. 0.40E+00 13.2 0.00003287 -1844.4069499201 -6.10E-05
19 Broy./Diag. 0.40E+00 13.2 0.00001247 -1844.4072940227 -3.44E-04
20 Broy./Diag. 0.40E+00 13.2 0.00001194 -1844.4075479750 -2.54E-04
21 Broy./Diag. 0.40E+00 13.2 0.00000752 -1844.4076228495 -7.49E-05
22 Broy./Diag. 0.40E+00 13.2 0.00000557 -1844.4076175406 5.31E-06
23 Broy./Diag. 0.40E+00 13.2 0.00000504 -1844.4076091644 8.38E-06
24 Broy./Diag. 0.40E+00 13.2 0.00000269 -1844.4075989902 1.02E-05
25 Broy./Diag. 0.40E+00 13.2 0.00000227 -1844.4075680158 3.10E-05
26 Broy./Diag. 0.40E+00 13.2 0.00000109 -1844.4075351793 3.28E-05
27 Broy./Diag. 0.40E+00 13.2 0.00000116 -1844.4075205015 1.47E-05
28 Broy./Diag. 0.40E+00 13.2 0.00000054 -1844.4075190963 1.41E-06
29 Broy./Diag. 0.40E+00 13.2 0.00000045 -1844.4075173542 1.74E-06
30 Broy./Diag. 0.40E+00 13.2 0.00000025 -1844.4075178704 -5.16E-07
31 Broy./Diag. 0.40E+00 13.2 0.00000017 -1844.4075178528 1.76E-08
32 Broy./Diag. 0.40E+00 13.2 0.00000015 -1844.4075189278 -1.08E-06
33 Broy./Diag. 0.40E+00 13.2 0.00000007 -1844.4075195657 -6.38E-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: 1262.63474068282790
Hartree energy: 1841.97278482344973
Exchange-correlation energy: -490.62626252654798
Dispersion energy: -0.44977024778733
Total energy: -1844.40751956574854
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1844.407519191993060
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -1844.4075191920
Internal Pressure [bar] = 31675.5305290732
Used time = 445.638
---------------------------------------------------
--------------------------
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 1.94146189 -1844.3440751736 -1.84E+03
2 Broy./Diag. 0.40E+00 12.9 0.33754096 -1849.2343867033 -4.89E+00
3 Broy./Diag. 0.40E+00 13.0 0.07561407 -1844.1455099706 5.09E+00
4 Broy./Diag. 0.40E+00 13.0 0.00697898 -1845.1632297726 -1.02E+00
5 Broy./Diag. 0.40E+00 13.0 0.01165894 -1845.1297016043 3.35E-02
6 Broy./Diag. 0.40E+00 13.0 0.02094411 -1844.9907169394 1.39E-01
7 Broy./Diag. 0.40E+00 13.0 0.02203190 -1844.9758966086 1.48E-02
8 Broy./Diag. 0.40E+00 13.0 0.01925289 -1844.9951389167 -1.92E-02
9 Broy./Diag. 0.40E+00 13.2 0.01406863 -1844.9707088433 2.44E-02
10 Broy./Diag. 0.40E+00 13.1 0.01072423 -1844.9759231369 -5.21E-03
11 Broy./Diag. 0.40E+00 13.1 0.01145720 -1844.9756786240 2.45E-04
12 Broy./Diag. 0.40E+00 13.1 0.00753672 -1844.9765044722 -8.26E-04
13 Broy./Diag. 0.40E+00 13.1 0.00200972 -1844.9755290308 9.75E-04
14 Broy./Diag. 0.40E+00 13.1 0.00262009 -1844.9772449392 -1.72E-03
15 Broy./Diag. 0.40E+00 13.1 0.00191208 -1844.9787561701 -1.51E-03
16 Broy./Diag. 0.40E+00 13.1 0.00142905 -1844.9794623490 -7.06E-04
17 Broy./Diag. 0.40E+00 13.1 0.00117730 -1844.9797480869 -2.86E-04
18 Broy./Diag. 0.40E+00 13.1 0.00054722 -1844.9801211796 -3.73E-04
19 Broy./Diag. 0.40E+00 13.2 0.00047134 -1844.9805903807 -4.69E-04
20 Broy./Diag. 0.40E+00 13.1 0.00016984 -1844.9806802583 -8.99E-05
21 Broy./Diag. 0.40E+00 13.1 0.00012011 -1844.9807486005 -6.83E-05
22 Broy./Diag. 0.40E+00 13.1 0.00007324 -1844.9807498279 -1.23E-06
23 Broy./Diag. 0.40E+00 13.1 0.00005775 -1844.9807773458 -2.75E-05
24 Broy./Diag. 0.40E+00 13.1 0.00003227 -1844.9807803431 -3.00E-06
25 Broy./Diag. 0.40E+00 13.1 0.00002293 -1844.9807933411 -1.30E-05
26 Broy./Diag. 0.40E+00 13.1 0.00002564 -1844.9808032008 -9.86E-06
27 Broy./Diag. 0.40E+00 13.1 0.00002700 -1844.9808088957 -5.69E-06
28 Broy./Diag. 0.40E+00 13.1 0.00002934 -1844.9808225359 -1.36E-05
29 Broy./Diag. 0.40E+00 13.1 0.00001928 -1844.9808366248 -1.41E-05
30 Broy./Diag. 0.40E+00 13.1 0.00001771 -1844.9808396963 -3.07E-06
31 Broy./Diag. 0.40E+00 13.1 0.00001543 -1844.9808512893 -1.16E-05
32 Broy./Diag. 0.40E+00 13.1 0.00000807 -1844.9808539418 -2.65E-06
33 Broy./Diag. 0.40E+00 13.1 0.00000729 -1844.9808602292 -6.29E-06
34 Broy./Diag. 0.40E+00 13.1 0.00000406 -1844.9808625362 -2.31E-06
35 Broy./Diag. 0.40E+00 13.1 0.00000177 -1844.9808639237 -1.39E-06
36 Broy./Diag. 0.40E+00 13.1 0.00000144 -1844.9808653144 -1.39E-06
37 Broy./Diag. 0.40E+00 13.1 0.00000198 -1844.9808665249 -1.21E-06
38 Broy./Diag. 0.40E+00 13.1 0.00000153 -1844.9808677464 -1.22E-06
39 Broy./Diag. 0.40E+00 13.1 0.00000160 -1844.9808682695 -5.23E-07
40 Broy./Diag. 0.40E+00 13.1 0.00000146 -1844.9808688542 -5.85E-07
41 Broy./Diag. 0.40E+00 13.1 0.00000101 -1844.9808690075 -1.53E-07
42 Broy./Diag. 0.40E+00 13.2 0.00000089 -1844.9808690342 -2.68E-08
43 Broy./Diag. 0.40E+00 13.1 0.00000058 -1844.9808689423 9.20E-08
44 Broy./Diag. 0.40E+00 13.1 0.00000030 -1844.9808688641 7.82E-08
45 Broy./Diag. 0.40E+00 13.1 0.00000016 -1844.9808687951 6.90E-08
46 Broy./Diag. 0.40E+00 13.1 0.00000013 -1844.9808687617 3.34E-08
47 Broy./Diag. 0.40E+00 13.1 0.00000010 -1844.9808687311 3.06E-08
48 Broy./Diag. 0.40E+00 13.1 0.00000011 -1844.9808686935 3.76E-08
49 Broy./Diag. 0.40E+00 13.1 0.00000007 -1844.9808686600 3.35E-08
*** SCF run converged in 49 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: 0.00017613696004
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1256.17183363894083
Hartree energy: 1846.36822515472295
Exchange-correlation energy: -489.13597348344808
Dispersion energy: -0.44593786783845
Total energy: -1844.98086865998494
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1844.980868673642817
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -1844.9808686736
Internal Pressure [bar] = 12489.4309327518
Real energy change = -0.5733494816
Predicted change in energy = -0.6618906808
Scaling factor = 0.8703239955
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 653.973
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0374803249
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1038940427
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] = 12389.4309327518
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1574
--------------------------
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 3.29701586 -1844.3962899404 -1.84E+03
2 Broy./Diag. 0.40E+00 12.9 0.11259985 -1839.6107957417 4.79E+00
3 Broy./Diag. 0.40E+00 13.0 0.03171664 -1845.6672236371 -6.06E+00
4 Broy./Diag. 0.40E+00 13.0 0.01301643 -1844.7102186496 9.57E-01
5 Broy./Diag. 0.40E+00 13.0 0.02332375 -1845.2660671665 -5.56E-01
6 Broy./Diag. 0.40E+00 13.0 0.01527102 -1845.2323562697 3.37E-02
7 Broy./Diag. 0.40E+00 13.0 0.01261285 -1845.1349288834 9.74E-02
8 Broy./Diag. 0.40E+00 13.1 0.01099082 -1845.1354288834 -5.00E-04
9 Broy./Diag. 0.40E+00 13.1 0.00638666 -1845.1466566084 -1.12E-02
10 Broy./Diag. 0.40E+00 13.1 0.00680473 -1845.1410972888 5.56E-03
11 Broy./Diag. 0.40E+00 13.1 0.00221362 -1845.1376192553 3.48E-03
12 Broy./Diag. 0.40E+00 13.2 0.00271961 -1845.1371152431 5.04E-04
13 Broy./Diag. 0.40E+00 13.1 0.00097857 -1845.1370748564 4.04E-05
14 Broy./Diag. 0.40E+00 13.1 0.00073170 -1845.1368284843 2.46E-04
15 Broy./Diag. 0.40E+00 13.2 0.00028421 -1845.1366503100 1.78E-04
16 Broy./Diag. 0.40E+00 13.2 0.00019793 -1845.1363779328 2.72E-04
17 Broy./Diag. 0.40E+00 13.2 0.00008067 -1845.1363621156 1.58E-05
18 Broy./Diag. 0.40E+00 13.2 0.00010217 -1845.1362582840 1.04E-04
19 Broy./Diag. 0.40E+00 13.2 0.00008913 -1845.1362035573 5.47E-05
20 Broy./Diag. 0.40E+00 13.2 0.00009469 -1845.1362544439 -5.09E-05
21 Broy./Diag. 0.40E+00 13.2 0.00006014 -1845.1363086606 -5.42E-05
22 Broy./Diag. 0.40E+00 13.2 0.00004082 -1845.1362872510 2.14E-05
23 Broy./Diag. 0.40E+00 13.2 0.00003421 -1845.1363083323 -2.11E-05
24 Broy./Diag. 0.40E+00 13.2 0.00002608 -1845.1363044062 3.93E-06
25 Broy./Diag. 0.40E+00 13.2 0.00002831 -1845.1363118852 -7.48E-06
26 Broy./Diag. 0.40E+00 13.2 0.00001232 -1845.1363202175 -8.33E-06
27 Broy./Diag. 0.40E+00 13.2 0.00000850 -1845.1363224267 -2.21E-06
28 Broy./Diag. 0.40E+00 13.2 0.00000456 -1845.1363193275 3.10E-06
29 Broy./Diag. 0.40E+00 13.2 0.00000551 -1845.1363131832 6.14E-06
30 Broy./Diag. 0.40E+00 13.2 0.00000369 -1845.1363110687 2.11E-06
31 Broy./Diag. 0.40E+00 13.2 0.00000321 -1845.1363079524 3.12E-06
32 Broy./Diag. 0.40E+00 13.1 0.00000185 -1845.1363040948 3.86E-06
33 Broy./Diag. 0.40E+00 13.2 0.00000177 -1845.1363023617 1.73E-06
34 Broy./Diag. 0.40E+00 13.2 0.00000124 -1845.1362992890 3.07E-06
35 Broy./Diag. 0.40E+00 13.2 0.00000168 -1845.1362977493 1.54E-06
36 Broy./Diag. 0.40E+00 13.2 0.00000120 -1845.1362962963 1.45E-06
37 Broy./Diag. 0.40E+00 13.2 0.00000080 -1845.1362945086 1.79E-06
38 Broy./Diag. 0.40E+00 13.3 0.00000052 -1845.1362934823 1.03E-06
39 Broy./Diag. 0.40E+00 13.2 0.00000061 -1845.1362928719 6.10E-07
40 Broy./Diag. 0.40E+00 13.2 0.00000043 -1845.1362923602 5.12E-07
41 Broy./Diag. 0.40E+00 13.2 0.00000045 -1845.1362919012 4.59E-07
42 Broy./Diag. 0.40E+00 13.1 0.00000023 -1845.1362914585 4.43E-07
43 Broy./Diag. 0.40E+00 13.1 0.00000018 -1845.1362913656 9.29E-08
44 Broy./Diag. 0.40E+00 13.1 0.00000016 -1845.1362913204 4.52E-08
45 Broy./Diag. 0.40E+00 13.1 0.00000015 -1845.1362912601 6.03E-08
46 Broy./Diag. 0.40E+00 13.1 0.00000016 -1845.1362912335 2.66E-08
47 Broy./Diag. 0.40E+00 13.1 0.00000007 -1845.1362912287 4.82E-09
*** SCF run converged in 47 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: 0.00019990807518
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1255.70044232456326
Hartree energy: 1846.47651434238742
Exchange-correlation energy: -488.93135573641837
Dispersion energy: -0.44289982796088
Total energy: -1845.13629122867587
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1845.136291628592517
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -1845.1362916286
Internal Pressure [bar] = 13473.6052092428
Real energy change = -0.1554229549
Predicted change in energy = -0.1205421792
Scaling factor = 0.8703239955
Step size = 0.1403090291
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 629.919
Convergence check :
Max. step size = 0.1403090291
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0193232756
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0979151839
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0098746383
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 13373.6052092428
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1834
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.89513
CELL| Volume [angstrom^3]: 5854.628722
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 1.07189992 -1844.9287702070 -1.84E+03
2 Broy./Diag. 0.40E+00 12.8 0.06183844 -1850.0373850027 -5.11E+00
3 Broy./Diag. 0.40E+00 12.9 0.01071546 -1845.3119194045 4.73E+00
4 Broy./Diag. 0.40E+00 12.9 0.02164384 -1845.8513948241 -5.39E-01
5 Broy./Diag. 0.40E+00 12.9 0.01872525 -1845.2879631458 5.63E-01
6 Broy./Diag. 0.40E+00 12.9 0.02056005 -1845.2115199065 7.64E-02
7 Broy./Diag. 0.40E+00 13.0 0.01177983 -1845.1780510081 3.35E-02
8 Broy./Diag. 0.40E+00 13.0 0.00458013 -1845.2162705324 -3.82E-02
9 Broy./Diag. 0.40E+00 13.0 0.00572471 -1845.2180153379 -1.74E-03
10 Broy./Diag. 0.40E+00 13.1 0.00627152 -1845.2239788544 -5.96E-03
11 Broy./Diag. 0.40E+00 13.1 0.00431729 -1845.2279382165 -3.96E-03
12 Broy./Diag. 0.40E+00 13.1 0.00233742 -1845.2276239726 3.14E-04
13 Broy./Diag. 0.40E+00 13.1 0.00142947 -1845.2269035704 7.20E-04
14 Broy./Diag. 0.40E+00 13.1 0.00082754 -1845.2270629750 -1.59E-04
15 Broy./Diag. 0.40E+00 13.1 0.00026193 -1845.2272415508 -1.79E-04
16 Broy./Diag. 0.40E+00 13.1 0.00016788 -1845.2270950066 1.47E-04
17 Broy./Diag. 0.40E+00 13.0 0.00008061 -1845.2270670891 2.79E-05
18 Broy./Diag. 0.40E+00 13.1 0.00009195 -1845.2268886785 1.78E-04
19 Broy./Diag. 0.40E+00 13.0 0.00010497 -1845.2268774610 1.12E-05
20 Broy./Diag. 0.40E+00 13.1 0.00004653 -1845.2268600656 1.74E-05
21 Broy./Diag. 0.40E+00 13.1 0.00003159 -1845.2268296232 3.04E-05
22 Broy./Diag. 0.40E+00 13.1 0.00001803 -1845.2268044022 2.52E-05
23 Broy./Diag. 0.40E+00 13.1 0.00000897 -1845.2267978688 6.53E-06
24 Broy./Diag. 0.40E+00 13.1 0.00001086 -1845.2268118275 -1.40E-05
25 Broy./Diag. 0.40E+00 13.1 0.00000686 -1845.2268102994 1.53E-06
26 Broy./Diag. 0.40E+00 13.1 0.00000448 -1845.2268088552 1.44E-06
27 Broy./Diag. 0.40E+00 13.0 0.00000207 -1845.2268118630 -3.01E-06
28 Broy./Diag. 0.40E+00 13.1 0.00000154 -1845.2268160604 -4.20E-06
29 Broy./Diag. 0.40E+00 13.1 0.00000102 -1845.2268188330 -2.77E-06
30 Broy./Diag. 0.40E+00 13.1 0.00000144 -1845.2268213391 -2.51E-06
31 Broy./Diag. 0.40E+00 13.1 0.00000118 -1845.2268221337 -7.95E-07
32 Broy./Diag. 0.40E+00 13.1 0.00000102 -1845.2268238657 -1.73E-06
33 Broy./Diag. 0.40E+00 13.1 0.00000092 -1845.2268255687 -1.70E-06
34 Broy./Diag. 0.40E+00 13.0 0.00000035 -1845.2268259137 -3.45E-07
35 Broy./Diag. 0.40E+00 13.1 0.00000040 -1845.2268262440 -3.30E-07
36 Broy./Diag. 0.40E+00 13.1 0.00000028 -1845.2268269227 -6.79E-07
37 Broy./Diag. 0.40E+00 13.0 0.00000019 -1845.2268267694 1.53E-07
38 Broy./Diag. 0.40E+00 13.0 0.00000010 -1845.2268272261 -4.57E-07
39 Broy./Diag. 0.40E+00 13.1 0.00000005 -1845.2268273906 -1.65E-07
*** SCF run converged in 39 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: 0.00017057881898
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1253.24968111022758
Hartree energy: 1848.10581589326921
Exchange-correlation energy: -488.20481329152358
Dispersion energy: -0.43848944208899
Total energy: -1845.22682739061929
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1845.226827628355522
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -1845.2268276284
Internal Pressure [bar] = 8634.3932144903
Real energy change = -0.0905359998
Predicted change in energy = -0.0633585420
Scaling factor = 0.8951348145
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 520.810
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0179957461
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0639417248
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0102076871
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 8534.3932144903
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1900
*** 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 7983219456 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 24722933504 100.0% 0.0% 0.0%
flops 31 x 37 x 16 24722933504 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 76872865536 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 271429461504 100.0% 0.0% 0.0%
flops 37 x 31 x 32 840579739136 100.0% 0.0% 0.0%
flops 31 x 37 x 32 840579739136 100.0% 0.0% 0.0%
flops 31 x 31 x 32 2613677428224 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 4.862048E+12 100.0% 0.0% 0.0%
flops max/rank 105.593074E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 75015936 100.0% 0.0% 0.0%
number of processed stacks 665784 100.0% 0.0% 0.0%
average stack size 112.7 0.0 0.0
marketing flops 11.906183E+12
-------------------------------------------------------------------------------
# multiplications 178
max memory usage/rank 1.986601E+09
# max total images/rank 13
# max 3D layers 1
# MPI messages exchanged 351728
MPI messages size (bytes):
total size 186.467123E+09
min size 0.000000E+00
max size 8.294400E+06
average size 530.145812E+03
MPI breakdown and total messages size (bytes):
size <= 128 107024 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 83304 6162616320
131072 < size <= 4194304 157500 151468800000
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 1280 9.
MP_Alltoall 3730 1843504.
MP_ISend 18512 212817.
MP_IRecv 18512 197317.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate general REF 55433472 16.29%
1 integrate general REF 54143728 15.91%
2 collocate general REF 44095328 12.96%
2 integrate general REF 43069296 12.66%
0 collocate general REF 31268832 9.19%
0 integrate general REF 30492528 8.96%
3 integrate general REF 26018976 7.65%
3 collocate general REF 25843936 7.60%
4 integrate general REF 11543944 3.39%
4 collocate general REF 10498432 3.09%
5 integrate general REF 3460688 1.02%
5 collocate general REF 2492640 0.73%
6 integrate general REF 1068944 0.31%
6 collocate general REF 478816 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] 1900
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 16
MP_Bcast 945 5186381.
MP_Allreduce 2712 2257.
MP_Sync 190
MP_Alltoall 2292 13682305.
MP_SendRecv 20424 143888.
MP_ISendRecv 17544 96513.
MP_Wait 34584
MP_comm_split 3
MP_ISend 13912 1020161.
MP_IRecv 13912 1020161.
MP_Recv 325 1083781.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- 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 0.018 0.032 2251.173 2251.179
cp_cell_opt 1 2.0 0.000 0.001 2250.348 2250.354
geoopt_bfgs 1 3.0 0.003 0.011 2250.348 2250.353
cp_eval_at 4 4.0 0.001 0.010 2250.124 2250.124
qs_forces 4 5.0 0.001 0.001 2250.117 2250.117
qs_energies 4 6.0 0.000 0.001 2223.452 2223.485
scf_env_do_scf 4 7.0 0.001 0.004 2201.618 2201.743
scf_env_do_scf_inner_loop 168 8.0 0.007 0.046 2201.618 2201.739
qs_scf_new_mos 168 9.0 0.004 0.005 1066.413 1067.703
eigensolver 168 10.0 0.020 0.034 1034.273 1034.832
cp_fm_syevd 171 10.9 0.004 0.010 721.008 723.193
cp_fm_syevd_base 171 12.0 718.798 719.029 718.798 719.029
rebuild_ks_matrix 172 9.9 0.001 0.001 607.914 608.021
qs_ks_build_kohn_sham_matrix 172 10.9 0.025 0.036 607.914 608.020
qs_ks_update_qs_env 168 9.0 0.001 0.002 585.229 585.334
sum_up_and_integrate 172 11.9 1.024 1.119 525.214 525.356
integrate_v_rspace 172 12.9 0.007 0.008 524.190 524.437
qs_rho_update_rho_low 172 9.0 0.001 0.002 513.120 513.215
calculate_rho_elec 172 10.0 0.558 0.604 513.119 513.214
grid_collocate_task_list 172 11.0 435.120 461.051 435.120 461.051
grid_integrate_task_list 172 13.9 428.494 450.019 428.494 450.019
cp_fm_cholesky_restore 504 11.0 306.266 308.835 306.266 308.835
rs_pw_transfer 1384 13.5 0.016 0.020 104.702 118.224
density_rs2pw 172 11.0 0.013 0.014 73.496 87.337
potential_pw2rs 172 13.9 0.053 0.058 70.759 70.914
qs_vxc_create 172 11.9 0.005 0.006 64.192 64.875
xc_vxc_pw_create 172 12.9 6.412 7.159 64.187 64.870
pw_transfer 2232 12.9 0.227 0.247 61.312 62.754
fft_wrap_pw1pw2 1888 13.9 0.019 0.022 59.728 61.159
mp_waitany 13912 15.4 42.943 57.352 42.943 57.352
fft_wrap_pw1pw2_300 856 14.2 6.417 7.331 54.868 56.560
rs_pw_transfer_RS2PW_300 176 13.0 5.897 6.399 36.126 50.205
gspace_mixing 164 9.0 0.533 0.576 46.657 46.658
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2023-07-18 12:32:12.494
***** ** *** *** ** PROGRAM RAN ON skylake
** **** ****** PROGRAM RAN BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 66501
**** ** ******* ** PROGRAM STOPPED IN /tmp/nokpt_tzvp
* Info: Process finished (host skylake, process 66507)
* Info: Process finished (host skylake, process 66554)
* Info: Process finished (host skylake, process 66568)
* Info: Process finished (host skylake, process 66559)
* Info: Process finished (host skylake, process 66512)
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* Info: Process finished (host skylake, process 66557)
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* Info: Process finished (host skylake, process 66520)
* Info: Process finished (host skylake, process 66575)
* Info: Process finished (host skylake, process 66536)
* Info: Process finished (host skylake, process 66537)
* Info: Process finished (host skylake, process 66555)
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* Info: Process finished (host skylake, process 66508)
* Info: Process finished (host skylake, process 66528)
* Info: Process finished (host skylake, process 66533)
* Info: Process finished (host skylake, process 66599)
* Info: Process finished (host skylake, process 66514)
* Info: Process finished (host skylake, process 66601)
* Info: Process finished (host skylake, process 66522)
* Info: Process finished (host skylake, process 66503)
* Info: Process finished (host skylake, process 66562)
* Info: Process finished (host skylake, process 66603)
* Info: Process finished (host skylake, process 66532)
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* Info: Process finished (host skylake, process 66550)
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* Info: Process finished (host skylake, process 66584)
* Info: Process finished (host skylake, process 66578)
* Info: Process finished (host skylake, process 66593)
* Info: Process finished (host skylake, process 66563)
* Info: Process finished (host skylake, process 66565)
* Info: Process finished (host skylake, process 66543)
* Info: Process finished (host skylake, process 66516)
* Info: Process finished (host skylake, process 66509)
* Info: Process finished (host skylake, process 66526)
* Info: Process finished (host skylake, process 66560)
* Info: Process finished (host skylake, process 66576)
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* Info: Process finished (host skylake, process 66574)
* Info: Process finished (host skylake, process 66531)
* Info: Process finished (host skylake, process 66556)
* Info: Process finished (host skylake, process 66501)
* Info: Process finished (host skylake, process 66558)
* Info: Process finished (host skylake, process 66505)
* Info: Process finished (host skylake, process 66552)
* Info: Process finished (host skylake, process 66583)
Info: 51/52 lprof instances finished
Your experiment path is /scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/tzvp/OV1_skx_MPI52_nokp_tzvp_r2/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/no_kpoints/tzvp/OV1_skx_MPI52_nokp_tzvp_r2/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/tzvp/OV1_skx_MPI52_nokp_tzvp_r2/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/tzvp/OV1_skx_MPI52_nokp_tzvp_r2/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/tzvp/OV1_skx_MPI52_nokp_tzvp_r2/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/tzvp/OV1_skx_MPI52_nokp_tzvp_r2/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/tzvp/OV1_skx_MPI52_nokp_tzvp_r2/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/tzvp/OV1_skx_MPI52_nokp_tzvp_r2/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/tzvp/OV1_skx_MPI52_nokp_tzvp_r2/tools/lprof_npsu_run_0 #
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