* Info: Selecting the 'perf-high-ppn' engine for node skylake
* Info: Process launched (host skylake, process 51859)
* Info: Process launched (host skylake, process 51861)
* Info: Process launched (host skylake, process 51863)
* Info: Process launched (host skylake, process 51864)
* Info: Process launched (host skylake, process 51867)
* Info: Process launched (host skylake, process 51868)
* Info: Process launched (host skylake, process 51869)
* Info: Process launched (host skylake, process 51870)
* Info: Process launched (host skylake, process 51871)
* Info: Process launched (host skylake, process 51872)
* Info: Process launched (host skylake, process 51873)
* Info: Process launched (host skylake, process 51874)
* Info: Process launched (host skylake, process 51875)
* Info: Process launched (host skylake, process 51877)
* Info: Process launched (host skylake, process 51882)
* Info: Process launched (host skylake, process 51883)
* Info: Process launched (host skylake, process 51891)
* Info: Process launched (host skylake, process 51892)
* Info: Process launched (host skylake, process 51894)
* Info: Process launched (host skylake, process 51893)
* Info: Process launched (host skylake, process 51895)
* Info: Process launched (host skylake, process 51896)
* Info: Process launched (host skylake, process 51903)
* Info: Process launched (host skylake, process 51904)
* Info: Process launched (host skylake, process 51905)
* Info: Process launched (host skylake, process 51906)
* Info: Process launched (host skylake, process 51907)
* Info: Process launched (host skylake, process 51908)
* Info: Process launched (host skylake, process 51909)
* Info: Process launched (host skylake, process 51911)
* Info: Process launched (host skylake, process 51913)
* Info: Process launched (host skylake, process 51916)
* Info: Process launched (host skylake, process 51917)
* Info: Process launched (host skylake, process 51919)
* Info: Process launched (host skylake, process 51920)
* Info: Process launched (host skylake, process 51923)
* Info: Process launched (host skylake, process 51928)
* Info: Process launched (host skylake, process 51929)
* Info: Process launched (host skylake, process 51933)
* Info: Process launched (host skylake, process 51934)
* Info: Process launched (host skylake, process 51939)
* Info: Process launched (host skylake, process 51940)
* Info: Process launched (host skylake, process 51942)
* Info: Process launched (host skylake, process 51943)
* Info: Process launched (host skylake, process 51944)
* Info: Process launched (host skylake, process 51948)
* Info: Process launched (host skylake, process 51950)
* Info: Process launched (host skylake, process 51953)
* Info: Process launched (host skylake, process 51955)
* Info: Process launched (host skylake, process 51956)
* Info: Process launched (host skylake, process 51959)
* Info: Process launched (host skylake, process 51961) 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 10:36:57.463
***** ** *** *** ** PROGRAM STARTED ON skylake
** **** ****** PROGRAM STARTED BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 51859
**** ** ******* ** PROGRAM STARTED IN /tmp/nokpt_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 197488272 197488272 197488272 197488272
MEMORY| MemFree 184840396 184840396 184840396 184840396
MEMORY| Buffers 5992 5992 5992 5992
MEMORY| Cached 2236364 2236364 2236364 2236364
MEMORY| Slab 678264 678264 678264 678264
MEMORY| SReclaimable 281940 281940 281940 281940
MEMORY| MemLikelyFree 187364692 187364692 187364692 187364692
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 2.8 0.67952880 -1834.6484196304 -1.83E+03
2 Broy./Diag. 0.40E+00 3.8 0.34602830 -1731.9877193096 1.03E+02
3 Broy./Diag. 0.40E+00 3.8 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 3.8 0.00295708 -1824.1117485427 1.28E+00
8 Broy./Diag. 0.40E+00 3.8 0.00179155 -1823.6547634637 4.57E-01
9 Broy./Diag. 0.40E+00 3.9 0.00469153 -1823.6626307031 -7.87E-03
10 Broy./Diag. 0.40E+00 3.9 0.00406206 -1823.6988555895 -3.62E-02
11 Broy./Diag. 0.40E+00 3.9 0.00245606 -1823.7487624700 -4.99E-02
12 Broy./Diag. 0.40E+00 3.9 0.00222342 -1823.7898116627 -4.10E-02
13 Broy./Diag. 0.40E+00 3.9 0.00029295 -1823.8131479853 -2.33E-02
14 Broy./Diag. 0.40E+00 3.9 0.00010689 -1823.8221013936 -8.95E-03
15 Broy./Diag. 0.40E+00 3.9 0.00004827 -1823.8195848232 2.52E-03
16 Broy./Diag. 0.40E+00 4.0 0.00002096 -1823.8158267055 3.76E-03
17 Broy./Diag. 0.40E+00 3.9 0.00001725 -1823.8154320486 3.95E-04
18 Broy./Diag. 0.40E+00 3.9 0.00002488 -1823.8156051041 -1.73E-04
19 Broy./Diag. 0.40E+00 3.9 0.00002915 -1823.8160123778 -4.07E-04
20 Broy./Diag. 0.40E+00 3.9 0.00001855 -1823.8162099827 -1.98E-04
21 Broy./Diag. 0.40E+00 3.9 0.00001486 -1823.8162726242 -6.26E-05
22 Broy./Diag. 0.40E+00 3.9 0.00000784 -1823.8163042243 -3.16E-05
23 Broy./Diag. 0.40E+00 3.9 0.00000787 -1823.8163108359 -6.61E-06
24 Broy./Diag. 0.40E+00 3.9 0.00000132 -1823.8162789048 3.19E-05
25 Broy./Diag. 0.40E+00 3.9 0.00000178 -1823.8162313805 4.75E-05
26 Broy./Diag. 0.40E+00 3.9 0.00000201 -1823.8162094933 2.19E-05
27 Broy./Diag. 0.40E+00 3.9 0.00000104 -1823.8162002437 9.25E-06
28 Broy./Diag. 0.40E+00 3.9 0.00000083 -1823.8161958444 4.40E-06
29 Broy./Diag. 0.40E+00 3.9 0.00000064 -1823.8161989811 -3.14E-06
30 Broy./Diag. 0.40E+00 3.9 0.00000055 -1823.8161995283 -5.47E-07
31 Broy./Diag. 0.40E+00 3.9 0.00000040 -1823.8162016582 -2.13E-06
32 Broy./Diag. 0.40E+00 3.9 0.00000025 -1823.8162027364 -1.08E-06
33 Broy./Diag. 0.40E+00 3.9 0.00000016 -1823.8162034838 -7.47E-07
34 Broy./Diag. 0.40E+00 3.9 0.00000012 -1823.8162035923 -1.09E-07
35 Broy./Diag. 0.40E+00 3.9 0.00000005 -1823.8162037401 -1.48E-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: 1295.41149630953123
Hartree energy: 1826.80619072133641
Exchange-correlation energy: -487.64510822553416
Dispersion energy: -0.44977024778733
Total energy: -1823.81620374014483
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1823.816203074765326
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -1823.8162030748
Internal Pressure [bar] = 48574.7620670502
Used time = 139.656
---------------------------------------------------
--------------------------
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 -1828.6021783062 -4.59E+00
3 Broy./Diag. 0.40E+00 3.7 0.01149421 -1824.1203996333 4.48E+00
4 Broy./Diag. 0.40E+00 3.7 0.00281280 -1824.6859186942 -5.66E-01
5 Broy./Diag. 0.40E+00 3.7 0.00138843 -1824.2813751493 4.05E-01
6 Broy./Diag. 0.40E+00 3.8 0.00065699 -1824.3548554468 -7.35E-02
7 Broy./Diag. 0.40E+00 3.8 0.00248562 -1824.3561225301 -1.27E-03
8 Broy./Diag. 0.40E+00 3.8 0.00211797 -1824.3676910193 -1.16E-02
9 Broy./Diag. 0.40E+00 3.9 0.00051633 -1824.3705637804 -2.87E-03
10 Broy./Diag. 0.40E+00 3.9 0.00044901 -1824.3701995899 3.64E-04
11 Broy./Diag. 0.40E+00 3.9 0.00020797 -1824.3705097848 -3.10E-04
12 Broy./Diag. 0.40E+00 3.9 0.00016325 -1824.3702578618 2.52E-04
13 Broy./Diag. 0.40E+00 3.9 0.00006416 -1824.3702451830 1.27E-05
14 Broy./Diag. 0.40E+00 3.9 0.00004722 -1824.3702331574 1.20E-05
15 Broy./Diag. 0.40E+00 3.9 0.00003974 -1824.3701696258 6.35E-05
16 Broy./Diag. 0.40E+00 3.9 0.00002003 -1824.3701137952 5.58E-05
17 Broy./Diag. 0.40E+00 3.9 0.00001545 -1824.3701401435 -2.63E-05
18 Broy./Diag. 0.40E+00 3.9 0.00000718 -1824.3701378444 2.30E-06
19 Broy./Diag. 0.40E+00 3.9 0.00000884 -1824.3701194120 1.84E-05
20 Broy./Diag. 0.40E+00 3.9 0.00000648 -1824.3701257884 -6.38E-06
21 Broy./Diag. 0.40E+00 3.9 0.00000562 -1824.3701389717 -1.32E-05
22 Broy./Diag. 0.40E+00 3.9 0.00000300 -1824.3701450715 -6.10E-06
23 Broy./Diag. 0.40E+00 3.9 0.00000237 -1824.3701462184 -1.15E-06
24 Broy./Diag. 0.40E+00 3.9 0.00000147 -1824.3701458474 3.71E-07
25 Broy./Diag. 0.40E+00 3.9 0.00000115 -1824.3701467046 -8.57E-07
26 Broy./Diag. 0.40E+00 3.9 0.00000096 -1824.3701491663 -2.46E-06
27 Broy./Diag. 0.40E+00 3.9 0.00000044 -1824.3701501757 -1.01E-06
28 Broy./Diag. 0.40E+00 3.9 0.00000033 -1824.3701489448 1.23E-06
29 Broy./Diag. 0.40E+00 3.9 0.00000031 -1824.3701479942 9.51E-07
30 Broy./Diag. 0.40E+00 3.9 0.00000025 -1824.3701482307 -2.37E-07
31 Broy./Diag. 0.40E+00 3.9 0.00000019 -1824.3701483612 -1.30E-07
32 Broy./Diag. 0.40E+00 3.9 0.00000015 -1824.3701481843 1.77E-07
33 Broy./Diag. 0.40E+00 3.9 0.00000010 -1824.3701478192 3.65E-07
34 Broy./Diag. 0.40E+00 3.9 0.00000008 -1824.3701475800 2.39E-07
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -1120.0005326469 -0.0005326469
Core density on regular grids: 1119.9999999910 -0.0000000090
Total charge density on r-space grids: -0.0005326559
Total charge density g-space grids: -0.0005326559
Overlap energy of the core charge distribution: 0.00013189874137
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1288.62741534044540
Hartree energy: 1831.41512854321354
Exchange-correlation energy: -486.02753050306853
Dispersion energy: -0.44610062002152
Total energy: -1824.37014758001192
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.370147557119026
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -1824.3701475571
Internal Pressure [bar] = 23629.6328581145
Real energy change = -0.5539444824
Predicted change in energy = -0.6857166854
Scaling factor = 0.6013206884
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 135.585
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 = 0.1748937988
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0172960908
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 23529.6328581145
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1419
--------------------------
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 0.75697925 -1824.1799767802 -1.82E+03
2 Broy./Diag. 0.40E+00 3.7 0.03831823 -1819.5610024979 4.62E+00
3 Broy./Diag. 0.40E+00 3.8 0.01017107 -1824.3382517907 -4.78E+00
4 Broy./Diag. 0.40E+00 3.8 0.00363408 -1824.0300965183 3.08E-01
5 Broy./Diag. 0.40E+00 3.8 0.00169047 -1824.6045674865 -5.74E-01
6 Broy./Diag. 0.40E+00 3.8 0.00426061 -1824.5412358371 6.33E-02
7 Broy./Diag. 0.40E+00 3.8 0.00493291 -1824.5292476342 1.20E-02
8 Broy./Diag. 0.40E+00 3.9 0.00269586 -1824.5155322097 1.37E-02
9 Broy./Diag. 0.40E+00 3.9 0.00189854 -1824.5107513784 4.78E-03
10 Broy./Diag. 0.40E+00 3.9 0.00112860 -1824.5098227687 9.29E-04
11 Broy./Diag. 0.40E+00 3.9 0.00080594 -1824.5106878825 -8.65E-04
12 Broy./Diag. 0.40E+00 3.9 0.00057009 -1824.5106192101 6.87E-05
13 Broy./Diag. 0.40E+00 3.9 0.00038908 -1824.5104526922 1.67E-04
14 Broy./Diag. 0.40E+00 3.9 0.00003521 -1824.5112030971 -7.50E-04
15 Broy./Diag. 0.40E+00 4.0 0.00006492 -1824.5117137287 -5.11E-04
16 Broy./Diag. 0.40E+00 3.9 0.00006953 -1824.5120845462 -3.71E-04
17 Broy./Diag. 0.40E+00 3.9 0.00004373 -1824.5121553064 -7.08E-05
18 Broy./Diag. 0.40E+00 3.9 0.00002541 -1824.5121505246 4.78E-06
19 Broy./Diag. 0.40E+00 3.9 0.00001723 -1824.5121411754 9.35E-06
20 Broy./Diag. 0.40E+00 3.9 0.00001336 -1824.5121671973 -2.60E-05
21 Broy./Diag. 0.40E+00 3.9 0.00001109 -1824.5121769580 -9.76E-06
22 Broy./Diag. 0.40E+00 3.9 0.00000863 -1824.5121635072 1.35E-05
23 Broy./Diag. 0.40E+00 3.9 0.00000551 -1824.5121486924 1.48E-05
24 Broy./Diag. 0.40E+00 3.9 0.00000412 -1824.5121353373 1.34E-05
25 Broy./Diag. 0.40E+00 3.9 0.00000310 -1824.5121331562 2.18E-06
26 Broy./Diag. 0.40E+00 3.9 0.00000272 -1824.5121353786 -2.22E-06
27 Broy./Diag. 0.40E+00 3.9 0.00000216 -1824.5121337450 1.63E-06
28 Broy./Diag. 0.40E+00 3.9 0.00000193 -1824.5121292818 4.46E-06
29 Broy./Diag. 0.40E+00 3.9 0.00000109 -1824.5121261296 3.15E-06
30 Broy./Diag. 0.40E+00 3.9 0.00000096 -1824.5121264049 -2.75E-07
31 Broy./Diag. 0.40E+00 3.9 0.00000099 -1824.5121274748 -1.07E-06
32 Broy./Diag. 0.40E+00 3.9 0.00000063 -1824.5121278730 -3.98E-07
33 Broy./Diag. 0.40E+00 3.9 0.00000045 -1824.5121273331 5.40E-07
34 Broy./Diag. 0.40E+00 3.9 0.00000032 -1824.5121269446 3.88E-07
35 Broy./Diag. 0.40E+00 3.9 0.00000024 -1824.5121270104 -6.57E-08
36 Broy./Diag. 0.40E+00 3.9 0.00000019 -1824.5121272473 -2.37E-07
37 Broy./Diag. 0.40E+00 3.9 0.00000015 -1824.5121273498 -1.03E-07
38 Broy./Diag. 0.40E+00 3.9 0.00000014 -1824.5121272935 5.63E-08
39 Broy./Diag. 0.40E+00 3.9 0.00000007 -1824.5121272305 6.30E-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: 0.00016607902224
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1287.61187384354298
Hartree energy: 1831.96086476874962
Exchange-correlation energy: -485.70351864514760
Dispersion energy: -0.44232103737906
Total energy: -1824.51212723053436
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.512127013647614
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -1824.5121270136
Internal Pressure [bar] = 21368.7327621536
Real energy change = -0.1419794565
Predicted change in energy = -0.1282598106
Scaling factor = 0.8231922381
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 157.008
Convergence check :
Max. step size = 0.1889726133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0177556803
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1365573208
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] = 21268.7327621536
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1740
--------------------------
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 0.21806946 -1824.4921636357 -1.82E+03
2 Broy./Diag. 0.40E+00 3.7 0.02694722 -1828.4671724849 -3.98E+00
3 Broy./Diag. 0.40E+00 3.7 0.00974720 -1825.0687527570 3.40E+00
4 Broy./Diag. 0.40E+00 3.7 0.00287208 -1825.0914985811 -2.27E-02
5 Broy./Diag. 0.40E+00 3.7 0.00336830 -1824.5939901553 4.98E-01
6 Broy./Diag. 0.40E+00 3.8 0.00850777 -1824.5679380351 2.61E-02
7 Broy./Diag. 0.40E+00 3.8 0.00661798 -1824.5900698122 -2.21E-02
8 Broy./Diag. 0.40E+00 3.8 0.00476146 -1824.6018378936 -1.18E-02
9 Broy./Diag. 0.40E+00 3.9 0.00288724 -1824.6106412526 -8.80E-03
10 Broy./Diag. 0.40E+00 3.9 0.00135347 -1824.6134209737 -2.78E-03
11 Broy./Diag. 0.40E+00 3.9 0.00087541 -1824.6153392228 -1.92E-03
12 Broy./Diag. 0.40E+00 3.9 0.00052904 -1824.6154531175 -1.14E-04
13 Broy./Diag. 0.40E+00 3.9 0.00033367 -1824.6159072076 -4.54E-04
14 Broy./Diag. 0.40E+00 3.9 0.00032340 -1824.6151814798 7.26E-04
15 Broy./Diag. 0.40E+00 3.9 0.00004541 -1824.6148191674 3.62E-04
16 Broy./Diag. 0.40E+00 3.9 0.00004157 -1824.6141161042 7.03E-04
17 Broy./Diag. 0.40E+00 3.9 0.00005722 -1824.6136947396 4.21E-04
18 Broy./Diag. 0.40E+00 3.9 0.00004402 -1824.6135030353 1.92E-04
19 Broy./Diag. 0.40E+00 3.9 0.00003715 -1824.6134732183 2.98E-05
20 Broy./Diag. 0.40E+00 3.9 0.00003366 -1824.6134621947 1.10E-05
21 Broy./Diag. 0.40E+00 3.9 0.00002165 -1824.6134666680 -4.47E-06
22 Broy./Diag. 0.40E+00 3.9 0.00001519 -1824.6134555276 1.11E-05
23 Broy./Diag. 0.40E+00 3.9 0.00001137 -1824.6134438667 1.17E-05
24 Broy./Diag. 0.40E+00 3.9 0.00000920 -1824.6134292146 1.47E-05
25 Broy./Diag. 0.40E+00 3.9 0.00000662 -1824.6134362679 -7.05E-06
26 Broy./Diag. 0.40E+00 3.9 0.00000255 -1824.6134423233 -6.06E-06
27 Broy./Diag. 0.40E+00 3.9 0.00000121 -1824.6134444018 -2.08E-06
28 Broy./Diag. 0.40E+00 3.9 0.00000174 -1824.6134393069 5.09E-06
29 Broy./Diag. 0.40E+00 3.9 0.00000136 -1824.6134396825 -3.76E-07
30 Broy./Diag. 0.40E+00 3.9 0.00000145 -1824.6134404093 -7.27E-07
31 Broy./Diag. 0.40E+00 3.9 0.00000108 -1824.6134410246 -6.15E-07
32 Broy./Diag. 0.40E+00 3.9 0.00000080 -1824.6134410179 6.67E-09
33 Broy./Diag. 0.40E+00 3.9 0.00000070 -1824.6134403750 6.43E-07
34 Broy./Diag. 0.40E+00 3.9 0.00000049 -1824.6134397387 6.36E-07
35 Broy./Diag. 0.40E+00 3.9 0.00000047 -1824.6134396071 1.32E-07
36 Broy./Diag. 0.40E+00 3.9 0.00000024 -1824.6134397352 -1.28E-07
37 Broy./Diag. 0.40E+00 3.9 0.00000015 -1824.6134399484 -2.13E-07
38 Broy./Diag. 0.40E+00 3.9 0.00000015 -1824.6134399096 3.87E-08
39 Broy./Diag. 0.40E+00 3.9 0.00000015 -1824.6134398299 7.97E-08
40 Broy./Diag. 0.40E+00 3.9 0.00000014 -1824.6134398386 -8.65E-09
41 Broy./Diag. 0.40E+00 3.9 0.00000012 -1824.6134399141 -7.55E-08
42 Broy./Diag. 0.40E+00 3.9 0.00000010 -1824.6134400020 -8.79E-08
*** SCF run converged in 42 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: 0.00015524876547
Self energy of the core charge distribution: -4457.93919223932244
Core Hamiltonian energy: 1285.25982186217198
Hartree energy: 1833.50480111177922
Exchange-correlation energy: -485.00081458862968
Dispersion energy: -0.43821139677667
Total energy: -1824.61344000201211
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1824.613440263450684
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -1824.6134402635
Internal Pressure [bar] = 15493.7178109707
Real energy change = -0.1013132498
Predicted change in energy = -0.0943906283
Scaling factor = 0.4803616890
Step size = 0.1889726133
Trust radius = 0.1889726133
Decrease in energy = YES
Used time = 167.300
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 = 0.0916480873
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0148278389
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
Pressure Deviation [bar] = 15393.7178109707
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 1767
*** 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 1183693824 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 3500872704 100.0% 0.0% 0.0%
flops 14 x 18 x 16 3500872704 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 10052560896 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 40245590016 100.0% 0.0% 0.0%
flops 18 x 14 x 32 119029671936 100.0% 0.0% 0.0%
flops 14 x 18 x 32 119029671936 100.0% 0.0% 0.0%
flops 14 x 14 x 32 341787070464 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 662.877896E+09 100.0% 0.0% 0.0%
flops max/rank 14.241760E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 48323088 100.0% 0.0% 0.0%
number of processed stacks 598392 100.0% 0.0% 0.0%
average stack size 80.8 0.0 0.0
marketing flops 2.260916E+12
-------------------------------------------------------------------------------
# multiplications 160
max memory usage/rank 1.852391E+09
# max total images/rank 13
# max 3D layers 1
# MPI messages exchanged 316160
MPI messages size (bytes):
total size 69.387977E+09
min size 0.000000E+00
max size 1.299872E+06
average size 219.471078E+03
MPI breakdown and total messages size (bytes):
size <= 128 96080 0
128 < size <= 8192 0 0
8192 < size <= 32768 4313 77680128
32768 < size <= 131072 70567 2468393472
131072 < size <= 4194304 145200 66841920000
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 1154 9.
MP_Alltoall 3352 329848.
MP_ISend 16640 88810.
MP_IRecv 16640 81688.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate general REF 22216480 20.69%
1 integrate general REF 21638960 20.15%
2 collocate general REF 13870696 12.92%
2 integrate general REF 13510168 12.58%
0 collocate general REF 13344936 12.43%
0 integrate general REF 12949448 12.06%
3 integrate general REF 4177456 3.89%
3 collocate general REF 3882880 3.62%
4 integrate general REF 942128 0.88%
4 collocate general REF 374336 0.35%
5 integrate general REF 360528 0.34%
6 integrate general REF 100912 0.09%
7 integrate general REF 9728 0.01%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 1767
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 16
MP_Bcast 906 5330592.
MP_Allreduce 2514 2430.
MP_Sync 172
MP_Alltoall 2058 11660190.
MP_SendRecv 18372 143366.
MP_ISendRecv 15708 96592.
MP_Wait 30984
MP_comm_split 3
MP_ISend 12472 973880.
MP_IRecv 12472 973880.
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 0.012 0.030 600.375 600.381
cp_cell_opt 1 2.0 0.000 0.001 599.557 599.562
geoopt_bfgs 1 3.0 0.003 0.011 599.557 599.562
cp_eval_at 4 4.0 0.001 0.009 599.330 599.330
qs_forces 4 5.0 0.001 0.001 599.323 599.323
qs_energies 4 6.0 0.000 0.001 589.048 589.054
scf_env_do_scf 4 7.0 0.001 0.003 581.561 581.609
scf_env_do_scf_inner_loop 150 8.0 0.006 0.043 581.560 581.606
rebuild_ks_matrix 154 9.9 0.001 0.001 240.864 240.876
qs_ks_build_kohn_sham_matrix 154 10.9 0.022 0.024 240.863 240.875
qs_ks_update_qs_env 150 9.0 0.001 0.001 231.715 231.727
sum_up_and_integrate 154 11.9 0.895 0.977 167.091 167.149
integrate_v_rspace 154 12.9 0.006 0.006 166.196 166.341
qs_scf_new_mos 150 9.0 0.003 0.003 156.463 156.669
qs_rho_update_rho_low 154 9.0 0.001 0.001 155.878 155.895
calculate_rho_elec 154 10.0 0.501 0.541 155.877 155.894
eigensolver 150 10.0 0.014 0.022 150.706 151.068
cp_fm_syevd 153 10.9 0.002 0.003 116.462 117.305
cp_fm_syevd_base 153 12.0 115.494 115.657 115.494 115.657
grid_collocate_task_list 154 11.0 103.855 109.716 103.855 109.716
grid_integrate_task_list 154 13.9 100.178 104.747 100.178 104.747
rs_pw_transfer 1240 13.4 0.014 0.016 76.834 80.550
potential_pw2rs 154 13.9 0.047 0.052 61.101 61.246
qs_vxc_create 154 11.9 0.005 0.006 57.313 57.913
xc_vxc_pw_create 154 12.9 5.601 6.185 57.308 57.908
pw_transfer 1998 12.9 0.206 0.228 54.303 55.464
density_rs2pw 154 11.0 0.013 0.014 50.577 54.122
fft_wrap_pw1pw2 1690 13.9 0.018 0.019 52.877 54.037
fft_wrap_pw1pw2_300 766 14.2 5.226 6.382 48.499 49.884
gspace_mixing 146 9.0 0.475 0.513 41.238 41.238
xc_rho_set_and_dset_create 154 13.9 1.372 1.646 37.625 39.676
fft3d_ps 1690 15.9 22.827 24.107 38.169 39.618
rs_pw_transfer_PW2RS_300 158 15.8 10.587 11.059 33.827 34.128
cp_fm_cholesky_restore 450 11.0 33.147 34.089 33.147 34.089
broyden_mixing 146 10.0 30.953 31.181 31.308 31.370
mp_waitany 12472 15.4 21.574 27.947 21.574 27.947
xc_pw_derive 924 14.9 0.005 0.007 22.639 26.986
pw_nn_compose_r 924 15.9 17.963 18.255 22.634 26.981
xc_functional_eval 154 14.9 0.002 0.003 24.500 26.623
pbe_lda_eval 154 15.9 24.497 26.620 24.497 26.620
rs_pw_transfer_RS2PW_300 158 13.0 7.638 8.401 18.991 22.716
rs_grid_zero 316 16.8 22.199 22.329 22.199 22.329
xc_pw_divergence 154 13.9 0.003 0.004 12.865 16.611
rs_pw_transfer_PW2RS_100 154 15.9 3.031 3.403 12.106 12.798
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2023-07-18 10:46:59.575
***** ** *** *** ** PROGRAM RAN ON skylake
** **** ****** PROGRAM RAN BY eoseret
***** ** ** ** ** PROGRAM PROCESS ID 51859
**** ** ******* ** PROGRAM STOPPED IN /tmp/nokpt_svp
* Info: Process finished (host skylake, process 51911)
* Info: Process finished (host skylake, process 51906)
* Info: Process finished (host skylake, process 51905)
* Info: Process finished (host skylake, process 51944)
* Info: Process finished (host skylake, process 51948)
* Info: Process finished (host skylake, process 51928)
* Info: Process finished (host skylake, process 51933)
* Info: Process finished (host skylake, process 51892)
* Info: Process finished (host skylake, process 51942)
* Info: Process finished (host skylake, process 51955)
* Info: Process finished (host skylake, process 51864)
* Info: Process finished (host skylake, process 51913)
* Info: Process finished (host skylake, process 51923)
* Info: Process finished (host skylake, process 51940)
* Info: Process finished (host skylake, process 51896)
* Info: Process finished (host skylake, process 51874)
* Info: Process finished (host skylake, process 51894)
* Info: Process finished (host skylake, process 51882)
* Info: Process finished (host skylake, process 51904)
* Info: Process finished (host skylake, process 51863)
* Info: Process finished (host skylake, process 51909)
* Info: Process finished (host skylake, process 51869)
* Info: Process finished (host skylake, process 51919)
* Info: Process finished (host skylake, process 51891)
* Info: Process finished (host skylake, process 51917)
* Info: Process finished (host skylake, process 51907)
* Info: Process finished (host skylake, process 51929)
* Info: Process finished (host skylake, process 51953)
* Info: Process finished (host skylake, process 51859)
* Info: Process finished (host skylake, process 51903)
* Info: Process finished (host skylake, process 51920)
* Info: Process finished (host skylake, process 51908)
* Info: Process finished (host skylake, process 51893)
* Info: Process finished (host skylake, process 51961)
* Info: Process finished (host skylake, process 51950)
* Info: Process finished (host skylake, process 51959)
* Info: Process finished (host skylake, process 51871)
* Info: Process finished (host skylake, process 51875)
* Info: Process finished (host skylake, process 51868)
* Info: Process finished (host skylake, process 51956)
* Info: Process finished (host skylake, process 51943)
* Info: Process finished (host skylake, process 51861)
* Info: Process finished (host skylake, process 51867)
* Info: Process finished (host skylake, process 51934)
* Info: Process finished (host skylake, process 51939)
* Info: Process finished (host skylake, process 51916)
* Info: Process finished (host skylake, process 51883)
* Info: Process finished (host skylake, process 51877)
* Info: Process finished (host skylake, process 51895)
* Info: Process finished (host skylake, process 51873)
* Info: Process finished (host skylake, process 51870)
* Info: Process finished (host skylake, process 51872)
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_r3/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_r3/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_r3/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_r3/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_r3/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_r3/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_r3/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_r3/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_r3/tools/lprof_npsu_run_0 #
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