* Info: Selecting the 'perf-high-ppn' engine for node skylake
* Info: Process launched (host skylake, process 882162)
* Info: Process launched (host skylake, process 882163)
* Info: Process launched (host skylake, process 882164)
* Info: Process launched (host skylake, process 882161)
* Info: Process launched (host skylake, process 882165)
* Info: Process launched (host skylake, process 882167)
* Info: Process launched (host skylake, process 882166)
* Info: Process launched (host skylake, process 882168)
* Info: Process launched (host skylake, process 882169)
* Info: Process launched (host skylake, process 882170)
* Info: Process launched (host skylake, process 882171)
* Info: Process launched (host skylake, process 882172)
* Info: Process launched (host skylake, process 882174)
* Info: Process launched (host skylake, process 882175)
* Info: Process launched (host skylake, process 882173)
* Info: Process launched (host skylake, process 882176)
* Info: Process launched (host skylake, process 882178)
* Info: Process launched (host skylake, process 882177)
* Info: Process launched (host skylake, process 882179)
* Info: Process launched (host skylake, process 882181)
* Info: Process launched (host skylake, process 882190)
* Info: Process launched (host skylake, process 882187)
* Info: Process launched (host skylake, process 882185)
* Info: Process launched (host skylake, process 882186)
* Info: Process launched (host skylake, process 882188)
* Info: Process launched (host skylake, process 882180)
* Info: Process launched (host skylake, process 882193)
* Info: Process launched (host skylake, process 882183)
* Info: Process launched (host skylake, process 882184)
* Info: Process launched (host skylake, process 882182)
* Info: Process launched (host skylake, process 882189)
* Info: Process launched (host skylake, process 882191)
* Info: Process launched (host skylake, process 882200)
* Info: Process launched (host skylake, process 882196)
* Info: Process launched (host skylake, process 882202)
* Info: Process launched (host skylake, process 882198)
* Info: Process launched (host skylake, process 882197)
* Info: Process launched (host skylake, process 882205)
* Info: Process launched (host skylake, process 882203)
* Info: Process launched (host skylake, process 882201)
* Info: Process launched (host skylake, process 882199)
* Info: Process launched (host skylake, process 882208)
* Info: Process launched (host skylake, process 882209)
* Info: Process launched (host skylake, process 882210)
* Info: Process launched (host skylake, process 882204)
* Info: Process launched (host skylake, process 882212)
* Info: Process launched (host skylake, process 882214)
* Info: Process launched (host skylake, process 882206)
* Info: Process launched (host skylake, process 882211)
* Info: Process launched (host skylake, process 882213)
* Info: Process launched (host skylake, process 882207)
* Warning: Found no event able to derive walltime: prepending ref-cycles
* Info: Process launched (host skylake, process 882263) 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 2023-07-11 15:11:06.629
***** ** *** *** ** PROGRAM STARTED ON skylake
** **** ****** PROGRAM STARTED BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 882197
**** ** ******* ** 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 154603520 154603520 154604528 154603839
MEMORY| Buffers 255124 255124 255124 255124
MEMORY| Cached 31427416 31427416 31427416 31427416
MEMORY| Slab 1482988 1482988 1482988 1482988
MEMORY| SReclaimable 991096 991096 991096 991096
MEMORY| MemLikelyFree 187277156 187277156 187278164 187277475
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 3.8 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 3.9 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 3.9 0.00469153 -1823.6626307014 -7.87E-03
10 Broy./Diag. 0.40E+00 3.9 0.00406206 -1823.6988555804 -3.62E-02
11 Broy./Diag. 0.40E+00 3.9 0.00245607 -1823.7487624574 -4.99E-02
12 Broy./Diag. 0.40E+00 3.9 0.00222342 -1823.7898116489 -4.10E-02
13 Broy./Diag. 0.40E+00 3.9 0.00029295 -1823.8131479849 -2.33E-02
14 Broy./Diag. 0.40E+00 3.9 0.00010689 -1823.8221013933 -8.95E-03
15 Broy./Diag. 0.40E+00 3.9 0.00004826 -1823.8195848234 2.52E-03
16 Broy./Diag. 0.40E+00 3.9 0.00002096 -1823.8158267055 3.76E-03
17 Broy./Diag. 0.40E+00 3.9 0.00001725 -1823.8154320496 3.95E-04
18 Broy./Diag. 0.40E+00 3.9 0.00002491 -1823.8156059501 -1.74E-04
19 Broy./Diag. 0.40E+00 3.9 0.00002932 -1823.8160130703 -4.07E-04
20 Broy./Diag. 0.40E+00 3.9 0.00001862 -1823.8162102022 -1.97E-04
21 Broy./Diag. 0.40E+00 3.9 0.00001514 -1823.8162727259 -6.25E-05
22 Broy./Diag. 0.40E+00 3.9 0.00000782 -1823.8163042979 -3.16E-05
23 Broy./Diag. 0.40E+00 3.9 0.00000784 -1823.8163108391 -6.54E-06
24 Broy./Diag. 0.40E+00 3.9 0.00000138 -1823.8162788407 3.20E-05
25 Broy./Diag. 0.40E+00 3.9 0.00000194 -1823.8162304380 4.84E-05
26 Broy./Diag. 0.40E+00 3.9 0.00000228 -1823.8162086513 2.18E-05
27 Broy./Diag. 0.40E+00 3.9 0.00000110 -1823.8162000914 8.56E-06
28 Broy./Diag. 0.40E+00 3.9 0.00000090 -1823.8161956957 4.40E-06
29 Broy./Diag. 0.40E+00 3.9 0.00000068 -1823.8161989013 -3.21E-06
30 Broy./Diag. 0.40E+00 3.9 0.00000054 -1823.8161995409 -6.40E-07
31 Broy./Diag. 0.40E+00 3.9 0.00000041 -1823.8162016873 -2.15E-06
32 Broy./Diag. 0.40E+00 3.9 0.00000025 -1823.8162027564 -1.07E-06
33 Broy./Diag. 0.40E+00 3.9 0.00000016 -1823.8162034951 -7.39E-07
34 Broy./Diag. 0.40E+00 3.9 0.00000012 -1823.8162036023 -1.07E-07
35 Broy./Diag. 0.40E+00 3.9 0.00000005 -1823.8162037462 -1.44E-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: 1295.41149630942209
Hartree energy: 1826.80619071516003
Exchange-correlation energy: -487.64510822526262
Dispersion energy: -0.44977024778733
Total energy: -1823.81620374615886
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1823.816203074765099
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -1823.8162030748
Internal Pressure [bar] = 48574.7620653954
Used time = 139.438
---------------------------------------------------
--------------------------
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 -1824.0155509646 -1.82E+03
2 Broy./Diag. 0.40E+00 3.7 0.04945424 -1828.6021783018 -4.59E+00
3 Broy./Diag. 0.40E+00 3.7 0.01149421 -1824.1203996359 4.48E+00
4 Broy./Diag. 0.40E+00 3.7 0.00281280 -1824.6859186936 -5.66E-01
5 Broy./Diag. 0.40E+00 3.7 0.00138806 -1824.2813751484 4.05E-01
6 Broy./Diag. 0.40E+00 3.8 0.00064791 -1824.3548546808 -7.35E-02
7 Broy./Diag. 0.40E+00 3.8 0.00242017 -1824.3560346627 -1.18E-03
8 Broy./Diag. 0.40E+00 3.8 0.00204357 -1824.3676242728 -1.16E-02
9 Broy./Diag. 0.40E+00 3.9 0.00048007 -1824.3705734209 -2.95E-03
10 Broy./Diag. 0.40E+00 3.9 0.00045280 -1824.3702025102 3.71E-04
11 Broy./Diag. 0.40E+00 3.9 0.00023185 -1824.3705038323 -3.01E-04
12 Broy./Diag. 0.40E+00 3.9 0.00018446 -1824.3702595417 2.44E-04
13 Broy./Diag. 0.40E+00 3.9 0.00008356 -1824.3702434045 1.61E-05
14 Broy./Diag. 0.40E+00 3.9 0.00004437 -1824.3702323995 1.10E-05
15 Broy./Diag. 0.40E+00 3.9 0.00004083 -1824.3701696244 6.28E-05
16 Broy./Diag. 0.40E+00 3.9 0.00001714 -1824.3701132762 5.63E-05
17 Broy./Diag. 0.40E+00 3.9 0.00001186 -1824.3701438628 -3.06E-05
18 Broy./Diag. 0.40E+00 3.9 0.00000729 -1824.3701373575 6.51E-06
19 Broy./Diag. 0.40E+00 3.9 0.00000929 -1824.3701185048 1.89E-05
20 Broy./Diag. 0.40E+00 3.9 0.00000673 -1824.3701256104 -7.11E-06
21 Broy./Diag. 0.40E+00 3.9 0.00000464 -1824.3701392471 -1.36E-05
22 Broy./Diag. 0.40E+00 3.9 0.00000264 -1824.3701450469 -5.80E-06
23 Broy./Diag. 0.40E+00 3.9 0.00000185 -1824.3701462887 -1.24E-06
24 Broy./Diag. 0.40E+00 3.9 0.00000143 -1824.3701458040 4.85E-07
25 Broy./Diag. 0.40E+00 3.9 0.00000101 -1824.3701466101 -8.06E-07
26 Broy./Diag. 0.40E+00 3.9 0.00000091 -1824.3701491395 -2.53E-06
27 Broy./Diag. 0.40E+00 3.9 0.00000043 -1824.3701501911 -1.05E-06
28 Broy./Diag. 0.40E+00 3.9 0.00000038 -1824.3701489771 1.21E-06
29 Broy./Diag. 0.40E+00 3.9 0.00000022 -1824.3701479805 9.97E-07
30 Broy./Diag. 0.40E+00 3.9 0.00000024 -1824.3701482335 -2.53E-07
31 Broy./Diag. 0.40E+00 3.9 0.00000018 -1824.3701483747 -1.41E-07
32 Broy./Diag. 0.40E+00 3.9 0.00000013 -1824.3701481998 1.75E-07
33 Broy./Diag. 0.40E+00 3.9 0.00000010 -1824.3701478285 3.71E-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: 0.00013189874135
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1288.62741509512989
Hartree energy: 1831.41512856680811
Exchange-correlation energy: -486.02753052984525
Dispersion energy: -0.44610062002157
Total energy: -1824.37014782850974
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.370147557134942
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -1824.3701475571
Internal Pressure [bar] = 23629.6326544105
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 = 131.526
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 = 0.1748937977
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] = 23529.6326544105
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1411
--------------------------
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 0.75697958 -1824.1799767830 -1.82E+03
2 Broy./Diag. 0.40E+00 3.7 0.03831815 -1819.5610026955 4.62E+00
3 Broy./Diag. 0.40E+00 3.8 0.01017079 -1824.3382514960 -4.78E+00
4 Broy./Diag. 0.40E+00 3.8 0.00362429 -1824.0300966010 3.08E-01
5 Broy./Diag. 0.40E+00 3.8 0.00166372 -1824.6045676039 -5.74E-01
6 Broy./Diag. 0.40E+00 3.8 0.00417358 -1824.5407916051 6.38E-02
7 Broy./Diag. 0.40E+00 3.8 0.00577297 -1824.5288366051 1.20E-02
8 Broy./Diag. 0.40E+00 3.9 0.00271546 -1824.5154293808 1.34E-02
9 Broy./Diag. 0.40E+00 3.9 0.00197593 -1824.5107153212 4.71E-03
10 Broy./Diag. 0.40E+00 3.9 0.00125660 -1824.5097715280 9.44E-04
11 Broy./Diag. 0.40E+00 3.9 0.00086641 -1824.5107179737 -9.46E-04
12 Broy./Diag. 0.40E+00 3.9 0.00061567 -1824.5106375249 8.04E-05
13 Broy./Diag. 0.40E+00 3.9 0.00045061 -1824.5105135761 1.24E-04
14 Broy./Diag. 0.40E+00 3.9 0.00004364 -1824.5112135708 -7.00E-04
15 Broy./Diag. 0.40E+00 3.9 0.00005171 -1824.5117287365 -5.15E-04
16 Broy./Diag. 0.40E+00 3.9 0.00005985 -1824.5121033149 -3.75E-04
17 Broy./Diag. 0.40E+00 3.9 0.00003586 -1824.5121507508 -4.74E-05
18 Broy./Diag. 0.40E+00 3.9 0.00003275 -1824.5121384381 1.23E-05
19 Broy./Diag. 0.40E+00 3.9 0.00002602 -1824.5121451754 -6.74E-06
20 Broy./Diag. 0.40E+00 3.9 0.00001800 -1824.5121630292 -1.79E-05
21 Broy./Diag. 0.40E+00 3.9 0.00001130 -1824.5121743499 -1.13E-05
22 Broy./Diag. 0.40E+00 3.9 0.00000800 -1824.5121654459 8.90E-06
23 Broy./Diag. 0.40E+00 3.9 0.00000685 -1824.5121504692 1.50E-05
24 Broy./Diag. 0.40E+00 3.9 0.00000447 -1824.5121352120 1.53E-05
25 Broy./Diag. 0.40E+00 3.9 0.00000367 -1824.5121335882 1.62E-06
26 Broy./Diag. 0.40E+00 3.9 0.00000208 -1824.5121356536 -2.07E-06
27 Broy./Diag. 0.40E+00 3.9 0.00000188 -1824.5121321920 3.46E-06
28 Broy./Diag. 0.40E+00 3.9 0.00000142 -1824.5121272398 4.95E-06
29 Broy./Diag. 0.40E+00 3.9 0.00000164 -1824.5121257739 1.47E-06
30 Broy./Diag. 0.40E+00 3.9 0.00000144 -1824.5121264882 -7.14E-07
31 Broy./Diag. 0.40E+00 3.9 0.00000095 -1824.5121277321 -1.24E-06
32 Broy./Diag. 0.40E+00 3.9 0.00000061 -1824.5121278385 -1.06E-07
33 Broy./Diag. 0.40E+00 3.9 0.00000050 -1824.5121271473 6.91E-07
34 Broy./Diag. 0.40E+00 3.9 0.00000032 -1824.5121268662 2.81E-07
35 Broy./Diag. 0.40E+00 3.9 0.00000025 -1824.5121269426 -7.64E-08
36 Broy./Diag. 0.40E+00 3.9 0.00000019 -1824.5121272185 -2.76E-07
37 Broy./Diag. 0.40E+00 3.9 0.00000011 -1824.5121273386 -1.20E-07
38 Broy./Diag. 0.40E+00 3.9 0.00000010 -1824.5121272552 8.34E-08
39 Broy./Diag. 0.40E+00 3.9 0.00000010 -1824.5121271712 8.40E-08
*** SCF run converged in 39 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: 0.00016607902323
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1287.61187394777153
Hartree energy: 1831.96086471379476
Exchange-correlation energy: -485.70351863507102
Dispersion energy: -0.44232103738452
Total energy: -1824.51212717118869
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.512127013877716
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -1824.5121270139
Internal Pressure [bar] = 21368.7329644596
Real energy change = -0.1419794567
Predicted change in energy = -0.1282598112
Scaling factor = 0.8231922422
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 156.864
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 = 0.1365573216
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] = 21268.7329644596
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1734
--------------------------
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 0.21806949 -1824.4921636363 -1.82E+03
2 Broy./Diag. 0.40E+00 3.7 0.02695253 -1828.4671725274 -3.98E+00
3 Broy./Diag. 0.40E+00 3.7 0.00976662 -1825.0687530562 3.40E+00
4 Broy./Diag. 0.40E+00 3.7 0.00294230 -1825.0914995777 -2.27E-02
5 Broy./Diag. 0.40E+00 3.7 0.00494723 -1824.5940164427 4.97E-01
6 Broy./Diag. 0.40E+00 3.8 0.01179335 -1824.5668748832 2.71E-02
7 Broy./Diag. 0.40E+00 3.8 0.00778641 -1824.5897246520 -2.28E-02
8 Broy./Diag. 0.40E+00 3.8 0.00344541 -1824.6016267166 -1.19E-02
9 Broy./Diag. 0.40E+00 3.9 0.00233718 -1824.6105514244 -8.92E-03
10 Broy./Diag. 0.40E+00 3.9 0.00165890 -1824.6133383205 -2.79E-03
11 Broy./Diag. 0.40E+00 3.9 0.00090830 -1824.6153173347 -1.98E-03
12 Broy./Diag. 0.40E+00 3.9 0.00048632 -1824.6154792546 -1.62E-04
13 Broy./Diag. 0.40E+00 3.9 0.00041590 -1824.6158771906 -3.98E-04
14 Broy./Diag. 0.40E+00 3.9 0.00033894 -1824.6153277048 5.49E-04
15 Broy./Diag. 0.40E+00 3.9 0.00005593 -1824.6148291057 4.99E-04
16 Broy./Diag. 0.40E+00 3.9 0.00005349 -1824.6141557566 6.73E-04
17 Broy./Diag. 0.40E+00 3.9 0.00008340 -1824.6137632988 3.92E-04
18 Broy./Diag. 0.40E+00 3.9 0.00006350 -1824.6135310053 2.32E-04
19 Broy./Diag. 0.40E+00 3.9 0.00003505 -1824.6134793184 5.17E-05
20 Broy./Diag. 0.40E+00 3.9 0.00003338 -1824.6134672331 1.21E-05
21 Broy./Diag. 0.40E+00 3.9 0.00002840 -1824.6134733303 -6.10E-06
22 Broy./Diag. 0.40E+00 3.9 0.00001657 -1824.6134622332 1.11E-05
23 Broy./Diag. 0.40E+00 3.9 0.00001012 -1824.6134488835 1.33E-05
24 Broy./Diag. 0.40E+00 3.9 0.00001053 -1824.6134312829 1.76E-05
25 Broy./Diag. 0.40E+00 3.9 0.00000561 -1824.6134362015 -4.92E-06
26 Broy./Diag. 0.40E+00 3.9 0.00000299 -1824.6134427099 -6.51E-06
27 Broy./Diag. 0.40E+00 3.9 0.00000177 -1824.6134439651 -1.26E-06
28 Broy./Diag. 0.40E+00 3.9 0.00000209 -1824.6134389849 4.98E-06
29 Broy./Diag. 0.40E+00 3.9 0.00000156 -1824.6134391464 -1.62E-07
30 Broy./Diag. 0.40E+00 3.9 0.00000128 -1824.6134396736 -5.27E-07
31 Broy./Diag. 0.40E+00 3.9 0.00000144 -1824.6134404511 -7.77E-07
32 Broy./Diag. 0.40E+00 3.9 0.00000087 -1824.6134407753 -3.24E-07
33 Broy./Diag. 0.40E+00 3.9 0.00000063 -1824.6134401678 6.08E-07
34 Broy./Diag. 0.40E+00 3.9 0.00000070 -1824.6134394368 7.31E-07
35 Broy./Diag. 0.40E+00 3.9 0.00000058 -1824.6134393101 1.27E-07
36 Broy./Diag. 0.40E+00 3.9 0.00000028 -1824.6134394703 -1.60E-07
37 Broy./Diag. 0.40E+00 3.9 0.00000022 -1824.6134398027 -3.32E-07
38 Broy./Diag. 0.40E+00 3.9 0.00000028 -1824.6134398049 -2.18E-09
39 Broy./Diag. 0.40E+00 3.9 0.00000021 -1824.6134397131 9.17E-08
40 Broy./Diag. 0.40E+00 3.9 0.00000018 -1824.6134397267 -1.36E-08
41 Broy./Diag. 0.40E+00 3.9 0.00000021 -1824.6134398477 -1.21E-07
42 Broy./Diag. 0.40E+00 3.9 0.00000018 -1824.6134399759 -1.28E-07
43 Broy./Diag. 0.40E+00 3.9 0.00000016 -1824.6134400740 -9.81E-08
44 Broy./Diag. 0.40E+00 3.9 0.00000016 -1824.6134401289 -5.49E-08
45 Broy./Diag. 0.40E+00 3.9 0.00000016 -1824.6134401533 -2.44E-08
46 Broy./Diag. 0.40E+00 3.9 0.00000008 -1824.6134401821 -2.88E-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: 0.00015524876587
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1285.25982165951928
Hartree energy: 1833.50480128571598
Exchange-correlation energy: -485.00081473997170
Dispersion energy: -0.43821139677967
Total energy: -1824.61344018207296
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.613440263702842
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -1824.6134402637
Internal Pressure [bar] = 15493.7176737630
Real energy change = -0.1013132498
Predicted change in energy = -0.0943906280
Scaling factor = 0.4803616932
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 182.897
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 = 0.0148278390
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 15393.7176737630
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1761
*** 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 1205591040 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 3566481408 100.0% 0.0% 0.0%
flops 14 x 18 x 16 3566481408 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 10240821248 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 40990095360 100.0% 0.0% 0.0%
flops 18 x 14 x 32 121260367872 100.0% 0.0% 0.0%
flops 14 x 18 x 32 121260367872 100.0% 0.0% 0.0%
flops 14 x 14 x 32 348187922432 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 674.826020E+09 100.0% 0.0% 0.0%
flops max/rank 14.498182E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 49194288 100.0% 0.0% 0.0%
number of processed stacks 609624 100.0% 0.0% 0.0%
average stack size 80.7 0.0 0.0
marketing flops 2.303308E+12
-------------------------------------------------------------------------------
# multiplications 163
max memory usage/rank 1.846227E+09
# max total images/rank 13
# max 3D layers 1
# MPI messages exchanged 322088
MPI messages size (bytes):
total size 70.629196E+09
min size 0.000000E+00
max size 1.299872E+06
average size 219.285406E+03
MPI breakdown and total messages size (bytes):
size <= 128 97904 0
128 < size <= 8192 0 0
8192 < size <= 32768 4391 79044096
32768 < size <= 131072 71893 2514768384
131072 < size <= 4194304 147900 68035392000
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 1175 9.
MP_Alltoall 3415 329863.
MP_ISend 16952 88740.
MP_IRecv 16952 81616.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate general REF 22640400 20.69%
1 integrate general REF 22062880 20.16%
2 collocate general REF 14136296 12.92%
2 integrate general REF 13775768 12.59%
0 collocate general REF 13599712 12.43%
0 integrate general REF 13204224 12.07%
3 integrate general REF 4252096 3.89%
3 collocate general REF 3957520 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] 1761
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 16
MP_Bcast 909 5313000.
MP_Allreduce 2547 2399.
MP_Sync 175
MP_Alltoall 2097 11673797.
MP_SendRecv 18714 143561.
MP_ISendRecv 16014 96636.
MP_Wait 31584
MP_comm_split 3
MP_ISend 12712 973874.
MP_IRecv 12712 973874.
MP_Recv 300 509520.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- 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 0.013 0.031 611.519 611.526
cp_cell_opt 1 2.0 0.000 0.001 610.732 610.737
geoopt_bfgs 1 3.0 0.003 0.010 610.732 610.737
cp_eval_at 4 4.0 0.001 0.009 610.507 610.507
qs_forces 4 5.0 0.001 0.001 610.500 610.500
qs_energies 4 6.0 0.001 0.001 600.219 600.226
scf_env_do_scf 4 7.0 0.001 0.003 592.726 592.773
scf_env_do_scf_inner_loop 153 8.0 0.006 0.040 592.725 592.771
rebuild_ks_matrix 157 9.9 0.001 0.001 245.287 245.300
qs_ks_build_kohn_sham_matrix 157 10.9 0.022 0.025 245.287 245.299
qs_ks_update_qs_env 153 9.0 0.001 0.002 236.138 236.150
sum_up_and_integrate 157 11.9 0.907 0.998 170.073 170.107
integrate_v_rspace 157 12.9 0.006 0.007 169.166 169.297
qs_scf_new_mos 153 9.0 0.003 0.004 159.340 159.546
qs_rho_update_rho_low 157 9.0 0.001 0.001 158.820 158.835
calculate_rho_elec 157 10.0 0.511 0.553 158.819 158.835
eigensolver 153 10.0 0.015 0.024 153.477 153.861
cp_fm_syevd 156 10.9 0.002 0.003 118.564 119.401
cp_fm_syevd_base 156 12.0 117.583 117.743 117.583 117.743
grid_collocate_task_list 157 11.0 105.912 111.930 105.912 111.930
grid_integrate_task_list 157 13.9 102.120 106.675 102.120 106.675
rs_pw_transfer 1264 13.4 0.014 0.017 78.017 81.678
potential_pw2rs 157 13.9 0.048 0.052 62.197 62.338
qs_vxc_create 157 11.9 0.005 0.006 58.418 59.026
xc_vxc_pw_create 157 12.9 5.701 6.364 58.414 59.021
pw_transfer 2037 12.9 0.213 0.240 55.465 56.703
fft_wrap_pw1pw2 1723 13.9 0.019 0.021 54.003 55.243
density_rs2pw 157 11.0 0.013 0.015 51.442 54.936
fft_wrap_pw1pw2_300 781 14.2 5.317 6.540 49.487 51.005
gspace_mixing 149 9.0 0.485 0.524 42.166 42.167
fft3d_ps 1723 15.9 23.253 24.680 39.038 40.436
xc_rho_set_and_dset_create 157 13.9 1.396 1.674 38.347 40.379
cp_fm_cholesky_restore 459 11.0 33.784 34.729 33.784 34.729
rs_pw_transfer_PW2RS_300 161 15.8 10.699 11.602 34.410 34.631
broyden_mixing 149 10.0 31.602 31.899 31.983 32.079
mp_waitany 12712 15.4 21.867 29.405 21.867 29.405
xc_pw_derive 942 14.9 0.005 0.006 23.068 27.556
pw_nn_compose_r 942 15.9 18.260 18.576 23.063 27.551
xc_functional_eval 157 14.9 0.002 0.003 24.992 27.112
pbe_lda_eval 157 15.9 24.989 27.109 24.989 27.109
rs_pw_transfer_RS2PW_300 161 13.0 7.672 8.570 19.241 22.934
rs_grid_zero 322 16.8 22.614 22.735 22.614 22.735
xc_pw_divergence 157 13.9 0.003 0.004 13.105 17.019
rs_pw_transfer_PW2RS_100 157 15.9 3.100 3.520 12.280 12.668
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2023-07-11 15:21:19.802
***** ** *** *** ** PROGRAM RAN ON skylake
** **** ****** PROGRAM RAN BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 882197
**** ** ******* ** PROGRAM STOPPED IN /tmp/cp2k_svp
* Info: Process finished (host skylake, process 882202)
* Info: Process finished (host skylake, process 882168)
* Info: Process finished (host skylake, process 882182)
* Info: Process finished (host skylake, process 882263)
* Info: Process finished (host skylake, process 882207)
* Info: Process finished (host skylake, process 882185)
* Info: Process finished (host skylake, process 882199)
* Info: Process finished (host skylake, process 882177)
* Info: Process finished (host skylake, process 882171)
* Info: Process finished (host skylake, process 882187)
* Info: Process finished (host skylake, process 882193)
* Info: Process finished (host skylake, process 882203)
* Info: Process finished (host skylake, process 882173)
* Info: Process finished (host skylake, process 882184)
* Info: Process finished (host skylake, process 882165)
* Info: Process finished (host skylake, process 882209)
* Info: Process finished (host skylake, process 882211)
* Info: Process finished (host skylake, process 882174)
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Info: 51/52 lprof instances finished
Your experiment path is /scratch/eoseret/cp2k-2023.1/benchmarks/sample_mol22/no_kpoints/svp/OV1_skx_MPI52_nokp_svp/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/svp/OV1_skx_MPI52_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_skx_MPI52_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_skx_MPI52_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_skx_MPI52_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_skx_MPI52_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_skx_MPI52_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_skx_MPI52_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_skx_MPI52_nokp_svp/tools/lprof_npsu_run_0 #
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