[CP2K-user] Electronic state energies with mndod
mr...@gmail.com
mrbsm... at gmail.com
Mon Sep 28 11:24:05 UTC 2020
Hi everyone,
I am wondering, can one print the electronic state energies for a MNDOD
calculation using cp2k?
Also, I have provided the input file for a single point MNDOD calculation.
Can someone please tell me if it looks OK and/or if it can be improved?
On a side note, this MNDOD calculation is for a Cd33Se33 quantum dot, but I
notice that CP2K outputs information for Ca, not Cd, which can be seen in
the attached output file.
Thank you very much for your time,
Kind regards,
Brendan Smith
SUNY Buffalo, Chemistry department
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DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2020-09-28 07:22:24.839
***** ** *** *** ** PROGRAM STARTED ON cpn-u28-38.cbls.ccr.buffalo.ed
** **** ****** PROGRAM STARTED BY bsmith24
***** ** ** ** ** PROGRAM PROCESS ID 44895
**** ** ******* ** PROGRAM STARTED IN /panfs/panfs.cbls.ccr.buffalo.edu/scr
atch/grp-alexeyak/brendan/cp2k_md_rep
ository/mndod_cd33se33
CP2K| version string: CP2K version 7.1
CP2K| source code revision number: git:e635599
CP2K| cp2kflags: fftw3 parallel mpi3 scalapack spglib
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Sep 17 16:12:40 EDT 2020
CP2K| Program compiled on srv-p22-12.cbls.ccr.buffalo.edu
CP2K| Program compiled for local
CP2K| Data directory path /panfs/panfs.cbls.ccr.buffalo.edu/scratch/grp-alex
CP2K| Input file name cp2k_input_template.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_SET
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name coord.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name cd33se33_mndod
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 32
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6130 CPU @ 2.10GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 196317880 196317880 196317880 196317880
MEMORY| MemFree 81917332 81917332 81917332 81917332
MEMORY| Buffers 472160 472160 472160 472160
MEMORY| Cached 107554680 107554680 107554680 107554680
MEMORY| Slab 1893288 1893288 1893288 1893288
MEMORY| SReclaimable 1586176 1586176 1586176 1586176
MEMORY| MemLikelyFree 191530348 191530348 191530348 191530348
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 15625.000
CELL_TOP| Vector a [angstrom 25.000 0.000 0.000 |a| = 25.000
CELL_TOP| Vector b [angstrom 0.000 25.000 0.000 |b| = 25.000
CELL_TOP| Vector c [angstrom 0.000 0.000 25.000 |c| = 25.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 15625.000
CELL| Vector a [angstrom]: 25.000 0.000 0.000 |a| = 25.000
CELL| Vector b [angstrom]: 0.000 25.000 0.000 |b| = 25.000
CELL| Vector c [angstrom]: 0.000 0.000 25.000 |c| = 25.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 15625.000
CELL_REF| Vector a [angstrom 25.000 0.000 0.000 |a| = 25.000
CELL_REF| Vector b [angstrom 0.000 25.000 0.000 |b| = 25.000
CELL_REF| Vector c [angstrom 0.000 0.000 25.000 |c| = 25.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
##### ##### # # # ###### ###### #####
# # # # # ## # # # # # # #
# # # # # # # # # # # # #
# # ##### # # # # # # # # # #
# # # # # # # # # # # # # #
# # # # # # ## # # # # # #
#### # ##### # # # ###### ###### #####
T. Laino and J. Hutter
2008 - 2015
SEMIEMPIRICAL| Coulomb Integral cutoff/taper was redefined
SEMIEMPIRICAL| Old value [a.u.] 22.677
SEMIEMPIRICAL| New value [a.u.] 47.243
SEMIEMPIRICAL| Coulomb Integral cutoff/taper values
SEMIEMPIRICAL| Cutoff [a.u.] 47.243
SEMIEMPIRICAL| Taper [a.u.] 47.243
SEMIEMPIRICAL| Range [a.u.] 0.000
SEMIEMPIRICAL| Exchange Integral cutoff/taper was redefined
SEMIEMPIRICAL| Default value [a.u.] 22.677
SEMIEMPIRICAL| New value [a.u.] 11.811
SEMIEMPIRICAL| Exchange Integral cutoff/taper values
SEMIEMPIRICAL| Cutoff [a.u.] 11.811
SEMIEMPIRICAL| Taper [a.u.] 11.811
SEMIEMPIRICAL| Range [a.u.] 0.000
ATOMIC KIND INFORMATION
1. Atomic kind: Cd Number of atoms: 33
Orbital Basis Set Cadmium_STO-6G
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 12
Number of Cartesian basis functions: 4
Number of spherical basis functions: 4
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 4.312625 0.005749
1.552978 0.018344
0.565155 -0.044544
0.324509 -0.159364
0.112228 0.150301
0.067698 0.029360
2 1 2px 9.233596 0.002669
0.855059 -0.034232
0.411308 -0.064842
0.132056 0.064749
0.081347 0.029531
0.050432 0.002051
2 1 2py 9.233596 0.002669
0.855059 -0.034232
0.411308 -0.064842
0.132056 0.064749
0.081347 0.029531
0.050432 0.002051
2 1 2pz 9.233596 0.002669
0.855059 -0.034232
0.411308 -0.064842
0.132056 0.064749
0.081347 0.029531
0.050432 0.002051
AE Potential information for Cadmium
Description: Bare Coulomb Potential
Valence charge only
Gaussian exponent of the core charge distribution: 0.913075
Electronic configuration (s p d ...): 2 0 0 0
2. Atomic kind: Se Number of atoms: 33
Orbital Basis Set Selenium_STO-6G
Number of orbital shell sets: 2
Number of orbital shells: 2
Number of primitive Cartesian functions: 12
Number of Cartesian basis functions: 4
Number of spherical basis functions: 4
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 1.695960 0.001456
0.189161 -0.017716
0.090122 -0.036700
0.027687 0.037794
0.016595 0.014464
0.009832 0.000553
2 1 2px 8.871329 -0.036356
2.955330 -0.091547
1.267946 -0.114276
0.328442 0.143649
0.184064 0.093383
0.104572 0.010214
2 1 2py 8.871329 -0.036356
2.955330 -0.091547
1.267946 -0.114276
0.328442 0.143649
0.184064 0.093383
0.104572 0.010214
2 1 2pz 8.871329 -0.036356
2.955330 -0.091547
1.267946 -0.114276
0.328442 0.143649
0.184064 0.093383
0.104572 0.010214
AE Potential information for Selenium
Description: Bare Coulomb Potential
Valence charge only
Gaussian exponent of the core charge distribution: 1.486326
Electronic configuration (s p d ...): 2 4 0 0
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 66
- Shell sets: 132
- Shells: 132
- Primitive Cartesian functions: 792
- Cartesian basis functions: 264
- Spherical basis functions: 264
Maximum angular momentum of the orbital basis functions: 1
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Cd 48 16.384045 16.103922 14.218678 2.00 112.4110
2 1 Cd 48 13.745581 17.025862 16.970785 2.00 112.4110
3 1 Cd 48 14.277182 12.578492 19.019757 2.00 112.4110
4 1 Cd 48 13.720146 9.814772 18.631997 2.00 112.4110
5 1 Cd 48 10.715717 12.077681 19.099388 2.00 112.4110
6 1 Cd 48 10.370603 8.672907 17.707665 2.00 112.4110
7 1 Cd 48 8.438306 11.487859 16.445216 2.00 112.4110
8 1 Cd 48 6.454121 13.914575 13.830797 2.00 112.4110
9 1 Cd 48 8.441465 15.763304 10.068957 2.00 112.4110
10 1 Cd 48 10.169752 12.991160 7.709701 2.00 112.4110
11 1 Cd 48 13.338974 12.033099 7.690992 2.00 112.4110
12 1 Cd 48 13.438902 9.208353 9.591899 2.00 112.4110
13 1 Cd 48 11.642485 12.010234 10.774176 2.00 112.4110
14 1 Cd 48 10.103017 15.019260 12.879547 2.00 112.4110
15 1 Cd 48 12.076903 18.203018 10.268248 2.00 112.4110
16 1 Cd 48 14.945747 18.198455 11.000803 2.00 112.4110
17 1 Cd 48 12.947640 18.245183 14.139476 2.00 112.4110
18 1 Cd 48 9.753721 16.285229 16.107731 2.00 112.4110
19 1 Cd 48 12.208850 13.726281 15.918031 2.00 112.4110
20 1 Cd 48 10.418713 10.684796 14.115401 2.00 112.4110
21 1 Cd 48 6.454444 10.026554 12.699752 2.00 112.4110
22 1 Cd 48 9.092629 9.778751 10.275210 2.00 112.4110
23 1 Cd 48 13.892581 7.376240 12.884756 2.00 112.4110
24 1 Cd 48 16.458932 9.350054 12.141008 2.00 112.4110
25 1 Cd 48 15.862938 11.886552 10.034399 2.00 112.4110
26 1 Cd 48 13.040883 15.334304 7.862875 2.00 112.4110
27 1 Cd 48 18.298133 13.037869 12.788723 2.00 112.4110
28 1 Cd 48 14.033946 14.791691 12.254837 2.00 112.4110
29 1 Cd 48 15.936152 12.849004 15.743760 2.00 112.4110
30 1 Cd 48 13.899762 10.499184 13.918456 2.00 112.4110
31 1 Cd 48 6.426368 12.845426 9.944669 2.00 112.4110
32 1 Cd 48 13.228614 7.356466 15.974468 2.00 112.4110
33 1 Cd 48 10.336500 7.493323 13.329468 2.00 112.4110
34 2 Se 34 15.386358 18.154305 15.376332 6.00 78.9600
35 2 Se 34 14.353507 14.532589 17.263303 6.00 78.9600
36 2 Se 34 16.013394 10.980201 17.991685 6.00 78.9600
37 2 Se 34 12.685862 11.643776 20.761321 6.00 78.9600
38 2 Se 34 12.562943 7.459099 18.433797 6.00 78.9600
39 2 Se 34 8.758364 10.309544 18.833072 6.00 78.9600
40 2 Se 34 6.335913 11.577917 14.923689 6.00 78.9600
41 2 Se 34 6.200017 14.881531 11.327656 6.00 78.9600
42 2 Se 34 7.965791 14.184806 7.901820 6.00 78.9600
43 2 Se 34 12.143527 13.680903 5.989486 6.00 78.9600
44 2 Se 34 15.290061 10.428102 7.926467 6.00 78.9600
45 2 Se 34 12.115826 9.696625 11.965219 6.00 78.9600
46 2 Se 34 9.489814 12.355691 12.432346 6.00 78.9600
47 2 Se 34 10.989781 15.831153 10.319048 6.00 78.9600
48 2 Se 34 13.705940 17.856191 8.235835 6.00 78.9600
49 2 Se 34 13.401975 19.887548 12.174984 6.00 78.9600
50 2 Se 34 11.392400 18.202385 16.494175 6.00 78.9600
51 2 Se 34 9.720267 13.858764 17.289457 6.00 78.9600
52 2 Se 34 12.345041 11.062987 16.056330 6.00 78.9600
53 2 Se 34 9.264728 8.829281 15.410846 6.00 78.9600
54 2 Se 34 8.490080 7.726251 11.718187 6.00 78.9600
55 2 Se 34 10.779630 10.578752 8.268784 6.00 78.9600
56 2 Se 34 15.603829 8.801145 14.793020 6.00 78.9600
57 2 Se 34 15.276717 7.658457 10.691746 6.00 78.9600
58 2 Se 34 18.275882 11.025549 10.905378 6.00 78.9600
59 2 Se 34 13.716692 13.490244 10.026052 6.00 78.9600
60 2 Se 34 16.223979 16.126978 11.633406 6.00 78.9600
61 2 Se 34 12.366480 15.563598 13.945202 6.00 78.9600
62 2 Se 34 18.279639 14.281579 15.019381 6.00 78.9600
63 2 Se 34 15.154622 12.591620 13.253836 6.00 78.9600
64 2 Se 34 8.118286 16.220000 14.171232 6.00 78.9600
65 2 Se 34 6.395777 10.299234 10.191381 6.00 78.9600
66 2 Se 34 12.204452 5.761499 13.979956 6.00 78.9600
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 1000
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 32 processors
PW_GRID| Real space group dimensions 4 8
PW_GRID| the grid is blocked: YES
PW_GRID| Cutoff [a.u.] 1.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 11 Points: 24
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 7.628 Volume (a.u.^3) 105442.7279
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 432.0 432 432
PW_GRID| G-Rays 18.0 18 18
PW_GRID| Real Space Points 432.0 432 432
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -12 11 Points: 24
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Number of electrons: 264
Number of occupied orbitals: 132
Number of molecular orbitals: 132
Number of orbital functions: 264
Number of independent orbital functions: 264
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : NONE
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 0.0 0.05760794 -204.9028339933 -2.05E+02
2 OT DIIS 0.15E+00 0.0 0.04327471 -213.4132377661 -8.51E+00
3 OT DIIS 0.15E+00 0.0 0.02610569 -217.2106656859 -3.80E+00
4 OT DIIS 0.15E+00 0.0 0.02095112 -220.6207162285 -3.41E+00
5 OT DIIS 0.15E+00 0.0 0.01841990 -223.9797896192 -3.36E+00
6 OT DIIS 0.15E+00 0.0 0.01642088 -226.3617545541 -2.38E+00
7 OT DIIS 0.15E+00 0.0 0.01397880 -229.4688664063 -3.11E+00
8 OT DIIS 0.15E+00 0.0 0.01147575 -231.5361083014 -2.07E+00
9 OT DIIS 0.15E+00 0.0 0.00943726 -233.2902926120 -1.75E+00
10 OT DIIS 0.15E+00 0.0 0.00809934 -234.2256428826 -9.35E-01
11 OT DIIS 0.15E+00 0.0 0.00648646 -235.0476127075 -8.22E-01
12 OT DIIS 0.15E+00 0.0 0.00576914 -235.5844908331 -5.37E-01
13 OT DIIS 0.15E+00 0.0 0.00463159 -235.9484907083 -3.64E-01
14 OT DIIS 0.15E+00 0.0 0.00392650 -236.2529271601 -3.04E-01
15 OT DIIS 0.15E+00 0.0 0.00359712 -236.4125119549 -1.60E-01
16 OT DIIS 0.15E+00 0.0 0.00296972 -236.5944227496 -1.82E-01
17 OT DIIS 0.15E+00 0.0 0.00260121 -236.7081993079 -1.14E-01
18 OT DIIS 0.15E+00 0.0 0.00237166 -236.8000962492 -9.19E-02
19 OT DIIS 0.15E+00 0.0 0.00224239 -236.8591823096 -5.91E-02
20 OT DIIS 0.15E+00 0.0 0.00209753 -236.9044587109 -4.53E-02
21 OT DIIS 0.15E+00 0.4 0.00193837 -236.9805216233 -7.61E-02
22 OT DIIS 0.15E+00 0.2 0.00167658 -237.0480930457 -6.76E-02
23 OT DIIS 0.15E+00 0.0 0.00142306 -237.0980797510 -5.00E-02
24 OT DIIS 0.15E+00 0.0 0.00125354 -237.1317560747 -3.37E-02
25 OT DIIS 0.15E+00 0.0 0.00107481 -237.1566584184 -2.49E-02
26 OT DIIS 0.15E+00 0.0 0.00095382 -237.1745698950 -1.79E-02
27 OT DIIS 0.15E+00 0.0 0.00083216 -237.1918688982 -1.73E-02
28 OT DIIS 0.15E+00 0.0 0.00080813 -237.1973277182 -5.46E-03
29 OT DIIS 0.15E+00 0.0 0.00066716 -237.2098538354 -1.25E-02
30 OT DIIS 0.15E+00 0.0 0.00062101 -237.2164725198 -6.62E-03
31 OT DIIS 0.15E+00 0.0 0.00053420 -237.2242561252 -7.78E-03
32 OT DIIS 0.15E+00 0.0 0.00047465 -237.2307597034 -6.50E-03
33 OT DIIS 0.15E+00 0.0 0.00043709 -237.2344854015 -3.73E-03
34 OT DIIS 0.15E+00 0.0 0.00040345 -237.2379345249 -3.45E-03
35 OT DIIS 0.15E+00 0.0 0.00036756 -237.2407186370 -2.78E-03
36 OT DIIS 0.15E+00 0.0 0.00033603 -237.2445010527 -3.78E-03
37 OT DIIS 0.15E+00 0.0 0.00031509 -237.2458814617 -1.38E-03
38 OT DIIS 0.15E+00 0.0 0.00028179 -237.2486799384 -2.80E-03
39 OT DIIS 0.15E+00 0.0 0.00025261 -237.2509154955 -2.24E-03
40 OT DIIS 0.15E+00 0.0 0.00023222 -237.2525027404 -1.59E-03
41 OT DIIS 0.15E+00 0.0 0.00021613 -237.2538846334 -1.38E-03
42 OT DIIS 0.15E+00 0.0 0.00019933 -237.2551938592 -1.31E-03
43 OT DIIS 0.15E+00 0.0 0.00018447 -237.2561760994 -9.82E-04
44 OT DIIS 0.15E+00 0.0 0.00017308 -237.2569075668 -7.31E-04
45 OT DIIS 0.15E+00 0.0 0.00016317 -237.2576744941 -7.67E-04
46 OT DIIS 0.15E+00 0.1 0.00015289 -237.2582097847 -5.35E-04
47 OT DIIS 0.15E+00 0.0 0.00014309 -237.2587893261 -5.80E-04
48 OT DIIS 0.15E+00 0.0 0.00013589 -237.2592615556 -4.72E-04
49 OT DIIS 0.15E+00 0.0 0.00012947 -237.2596756737 -4.14E-04
50 OT DIIS 0.15E+00 0.0 0.00012277 -237.2600934951 -4.18E-04
51 OT DIIS 0.15E+00 0.0 0.00011694 -237.2604830922 -3.90E-04
52 OT DIIS 0.15E+00 0.0 0.00011168 -237.2608406349 -3.58E-04
53 OT DIIS 0.15E+00 0.0 0.00010580 -237.2612234998 -3.83E-04
54 OT DIIS 0.15E+00 0.0 0.00010121 -237.2614935776 -2.70E-04
55 OT DIIS 0.15E+00 0.1 0.00009640 -237.2617597965 -2.66E-04
56 OT DIIS 0.15E+00 0.1 0.00009222 -237.2620537634 -2.94E-04
57 OT DIIS 0.15E+00 0.2 0.00008848 -237.2623109700 -2.57E-04
58 OT DIIS 0.15E+00 0.0 0.00008454 -237.2625604877 -2.50E-04
59 OT DIIS 0.15E+00 0.0 0.00008131 -237.2627650384 -2.05E-04
60 OT DIIS 0.15E+00 0.0 0.00007766 -237.2630159520 -2.51E-04
61 OT DIIS 0.15E+00 0.0 0.00007436 -237.2632056245 -1.90E-04
62 OT DIIS 0.15E+00 0.0 0.00007128 -237.2633980264 -1.92E-04
63 OT DIIS 0.15E+00 0.0 0.00006824 -237.2635461597 -1.48E-04
64 OT DIIS 0.15E+00 0.0 0.00006536 -237.2637101933 -1.64E-04
65 OT DIIS 0.15E+00 0.0 0.00006324 -237.2638274652 -1.17E-04
66 OT DIIS 0.15E+00 0.0 0.00006133 -237.2639402581 -1.13E-04
67 OT DIIS 0.15E+00 0.0 0.00005979 -237.2640300044 -8.97E-05
68 OT DIIS 0.15E+00 0.0 0.00005782 -237.2641572624 -1.27E-04
69 OT DIIS 0.15E+00 0.0 0.00005650 -237.2642247103 -6.74E-05
70 OT DIIS 0.15E+00 0.0 0.00005506 -237.2643106881 -8.60E-05
71 OT DIIS 0.15E+00 0.0 0.00005383 -237.2643806232 -6.99E-05
72 OT DIIS 0.15E+00 0.0 0.00005232 -237.2644762672 -9.56E-05
73 OT DIIS 0.15E+00 0.0 0.00005111 -237.2645519742 -7.57E-05
74 OT DIIS 0.15E+00 0.0 0.00004992 -237.2646331868 -8.12E-05
75 OT DIIS 0.15E+00 0.0 0.00004887 -237.2647031363 -6.99E-05
76 OT DIIS 0.15E+00 0.0 0.00004733 -237.2648103377 -1.07E-04
77 OT DIIS 0.15E+00 0.0 0.00004636 -237.2648771627 -6.68E-05
78 OT DIIS 0.15E+00 0.0 0.00004498 -237.2649646972 -8.75E-05
79 OT DIIS 0.15E+00 0.0 0.00004378 -237.2650348072 -7.01E-05
80 OT DIIS 0.15E+00 0.0 0.00004237 -237.2651201924 -8.54E-05
81 OT DIIS 0.15E+00 0.0 0.00004130 -237.2651849927 -6.48E-05
82 OT DIIS 0.15E+00 0.0 0.00004017 -237.2652585523 -7.36E-05
83 OT DIIS 0.15E+00 0.0 0.00003913 -237.2653225616 -6.40E-05
84 OT DIIS 0.15E+00 0.0 0.00003770 -237.2654031162 -8.06E-05
85 OT DIIS 0.15E+00 0.0 0.00003684 -237.2654536132 -5.05E-05
86 OT DIIS 0.15E+00 0.0 0.00003573 -237.2655130945 -5.95E-05
87 OT DIIS 0.15E+00 0.0 0.00003475 -237.2655629575 -4.99E-05
88 OT DIIS 0.15E+00 0.0 0.00003360 -237.2656193624 -5.64E-05
89 OT DIIS 0.15E+00 0.0 0.00003281 -237.2656571547 -3.78E-05
90 OT DIIS 0.15E+00 0.0 0.00003207 -237.2656948948 -3.77E-05
91 OT DIIS 0.15E+00 0.0 0.00003143 -237.2657291912 -3.43E-05
92 OT DIIS 0.15E+00 0.0 0.00003064 -237.2657663261 -3.71E-05
93 OT DIIS 0.15E+00 0.0 0.00003014 -237.2657920217 -2.57E-05
94 OT DIIS 0.15E+00 0.0 0.00002956 -237.2658182700 -2.62E-05
95 OT DIIS 0.15E+00 0.0 0.00002906 -237.2658403833 -2.21E-05
96 OT DIIS 0.15E+00 0.0 0.00002851 -237.2658657737 -2.54E-05
97 OT DIIS 0.15E+00 0.0 0.00002811 -237.2658854547 -1.97E-05
98 OT DIIS 0.15E+00 0.0 0.00002770 -237.2659059799 -2.05E-05
99 OT DIIS 0.15E+00 0.0 0.00002732 -237.2659257101 -1.97E-05
100 OT DIIS 0.15E+00 0.0 0.00002692 -237.2659455663 -1.99E-05
101 OT DIIS 0.15E+00 0.0 0.00002660 -237.2659634083 -1.78E-05
102 OT DIIS 0.15E+00 0.0 0.00002624 -237.2659840016 -2.06E-05
103 OT DIIS 0.15E+00 0.0 0.00002584 -237.2660033508 -1.93E-05
104 OT DIIS 0.15E+00 0.0 0.00002538 -237.2660265322 -2.32E-05
105 OT DIIS 0.15E+00 0.0 0.00002503 -237.2660454049 -1.89E-05
106 OT DIIS 0.15E+00 0.0 0.00002464 -237.2660664897 -2.11E-05
107 OT DIIS 0.15E+00 0.0 0.00002423 -237.2660895234 -2.30E-05
108 OT DIIS 0.15E+00 0.0 0.00002378 -237.2661130925 -2.36E-05
109 OT DIIS 0.15E+00 0.0 0.00002338 -237.2661340664 -2.10E-05
110 OT DIIS 0.15E+00 0.0 0.00002294 -237.2661578339 -2.38E-05
111 OT DIIS 0.15E+00 0.0 0.00002247 -237.2661798943 -2.21E-05
112 OT DIIS 0.15E+00 0.0 0.00002189 -237.2662052372 -2.53E-05
113 OT DIIS 0.15E+00 0.0 0.00002145 -237.2662254756 -2.02E-05
114 OT DIIS 0.15E+00 0.0 0.00002100 -237.2662451896 -1.97E-05
115 OT DIIS 0.15E+00 0.0 0.00002056 -237.2662643245 -1.91E-05
116 OT DIIS 0.15E+00 0.0 0.00002014 -237.2662823620 -1.80E-05
117 OT DIIS 0.15E+00 0.0 0.00001976 -237.2662982582 -1.59E-05
118 OT DIIS 0.15E+00 0.1 0.00001935 -237.2663150883 -1.68E-05
119 OT DIIS 0.15E+00 0.0 0.00001896 -237.2663286720 -1.36E-05
120 OT DIIS 0.15E+00 0.0 0.00001853 -237.2663426910 -1.40E-05
121 OT DIIS 0.15E+00 0.0 0.00001824 -237.2663536588 -1.10E-05
122 OT DIIS 0.15E+00 0.0 0.00001795 -237.2663642004 -1.05E-05
123 OT DIIS 0.15E+00 0.0 0.00001766 -237.2663741929 -9.99E-06
124 OT DIIS 0.15E+00 0.0 0.00001741 -237.2663832117 -9.02E-06
125 OT DIIS 0.15E+00 0.0 0.00001720 -237.2663908359 -7.62E-06
126 OT DIIS 0.15E+00 0.0 0.00001698 -237.2663994003 -8.56E-06
127 OT DIIS 0.15E+00 0.0 0.00001676 -237.2664067341 -7.33E-06
128 OT DIIS 0.15E+00 0.0 0.00001652 -237.2664145887 -7.85E-06
129 OT DIIS 0.15E+00 0.0 0.00001634 -237.2664210175 -6.43E-06
130 OT DIIS 0.15E+00 0.0 0.00001617 -237.2664277633 -6.75E-06
131 OT DIIS 0.15E+00 0.0 0.00001599 -237.2664343293 -6.57E-06
132 OT DIIS 0.15E+00 0.0 0.00001582 -237.2664416578 -7.33E-06
133 OT DIIS 0.15E+00 0.0 0.00001566 -237.2664480935 -6.44E-06
134 OT DIIS 0.15E+00 0.0 0.00001547 -237.2664557660 -7.67E-06
135 OT DIIS 0.15E+00 0.0 0.00001529 -237.2664624361 -6.67E-06
136 OT DIIS 0.15E+00 0.0 0.00001508 -237.2664700900 -7.65E-06
137 OT DIIS 0.15E+00 0.0 0.00001491 -237.2664768864 -6.80E-06
138 OT DIIS 0.15E+00 0.0 0.00001471 -237.2664848190 -7.93E-06
139 OT DIIS 0.15E+00 0.0 0.00001452 -237.2664915712 -6.75E-06
140 OT DIIS 0.15E+00 0.0 0.00001433 -237.2664992732 -7.70E-06
141 OT DIIS 0.15E+00 0.0 0.00001416 -237.2665060643 -6.79E-06
142 OT DIIS 0.15E+00 0.0 0.00001395 -237.2665141709 -8.11E-06
143 OT DIIS 0.15E+00 0.0 0.00001374 -237.2665207973 -6.63E-06
144 OT DIIS 0.15E+00 0.0 0.00001352 -237.2665279729 -7.18E-06
145 OT DIIS 0.15E+00 0.0 0.00001335 -237.2665336173 -5.64E-06
146 OT DIIS 0.15E+00 0.0 0.00001316 -237.2665403666 -6.75E-06
147 OT DIIS 0.15E+00 0.0 0.00001299 -237.2665456062 -5.24E-06
148 OT DIIS 0.15E+00 0.0 0.00001281 -237.2665514421 -5.84E-06
149 OT DIIS 0.15E+00 0.0 0.00001268 -237.2665560319 -4.59E-06
150 OT DIIS 0.15E+00 0.0 0.00001251 -237.2665611769 -5.14E-06
151 OT DIIS 0.15E+00 0.0 0.00001237 -237.2665652614 -4.08E-06
152 OT DIIS 0.15E+00 0.0 0.00001221 -237.2665698344 -4.57E-06
153 OT DIIS 0.15E+00 0.0 0.00001209 -237.2665731793 -3.34E-06
154 OT DIIS 0.15E+00 0.0 0.00001196 -237.2665772807 -4.10E-06
155 OT DIIS 0.15E+00 0.0 0.00001186 -237.2665803574 -3.08E-06
156 OT DIIS 0.15E+00 0.0 0.00001174 -237.2665840766 -3.72E-06
157 OT DIIS 0.15E+00 0.0 0.00001165 -237.2665873602 -3.28E-06
158 OT DIIS 0.15E+00 0.0 0.00001153 -237.2665911571 -3.80E-06
159 OT DIIS 0.15E+00 0.0 0.00001142 -237.2665941654 -3.01E-06
160 OT DIIS 0.15E+00 0.0 0.00001131 -237.2665979185 -3.75E-06
161 OT DIIS 0.15E+00 0.0 0.00001121 -237.2666010526 -3.13E-06
162 OT DIIS 0.15E+00 0.0 0.00001109 -237.2666051031 -4.05E-06
163 OT DIIS 0.15E+00 0.0 0.00001099 -237.2666084210 -3.32E-06
164 OT DIIS 0.15E+00 0.0 0.00001087 -237.2666123549 -3.93E-06
165 OT DIIS 0.15E+00 0.0 0.00001078 -237.2666161174 -3.76E-06
166 OT DIIS 0.15E+00 0.0 0.00001064 -237.2666207020 -4.58E-06
167 OT DIIS 0.15E+00 0.0 0.00001052 -237.2666243348 -3.63E-06
168 OT DIIS 0.15E+00 0.0 0.00001038 -237.2666288522 -4.52E-06
169 OT DIIS 0.15E+00 0.0 0.00001026 -237.2666325343 -3.68E-06
170 OT DIIS 0.15E+00 0.0 0.00001012 -237.2666368143 -4.28E-06
171 OT DIIS 0.15E+00 0.0 0.00001001 -237.2666403565 -3.54E-06
172 OT DIIS 0.15E+00 0.0 0.00000988 -237.2666442871 -3.93E-06
*** SCF run converged in 172 steps ***
Core-core repulsion energy [eV]: 70309.91179873071087
Core Hamiltonian energy [eV]: -10018.95331332087699
Two-electron integral energy [eV]: -133494.62443892689771
Electronic energy [eV]: -76766.26553278433857
Total energy [eV]: -6456.35373405362498
Atomic reference energy [eV]: 6422.19856796472595
Heat of formation [kcal/mol]: -787.63690370383927
POPULATION ANALYSIS
# Atom Element Kind Atomic population Net charge
1 Ca 1 1.623325 62.376675
2 Ca 1 1.556284 62.443716
3 Ca 1 1.644415 62.355585
4 Ca 1 1.618845 62.381155
5 Ca 1 1.589459 62.410541
6 Ca 1 1.653486 62.346514
7 Ca 1 1.559053 62.440947
8 Ca 1 1.526359 62.473641
9 Ca 1 1.484558 62.515442
10 Ca 1 1.628940 62.371060
11 Ca 1 1.670985 62.329015
12 Ca 1 1.508341 62.491659
13 Ca 1 1.573154 62.426846
14 Ca 1 1.633767 62.366233
15 Ca 1 1.556817 62.443183
16 Ca 1 1.597016 62.402984
17 Ca 1 1.632593 62.367407
18 Ca 1 1.557076 62.442924
19 Ca 1 1.624957 62.375043
20 Ca 1 1.623538 62.376462
21 Ca 1 1.489921 62.510079
22 Ca 1 1.532685 62.467315
23 Ca 1 1.686010 62.313990
24 Ca 1 1.598271 62.401729
25 Ca 1 1.606604 62.393396
26 Ca 1 1.523095 62.476905
27 Ca 1 1.492737 62.507263
28 Ca 1 1.620740 62.379260
29 Ca 1 1.504733 62.495267
30 Ca 1 1.673819 62.326181
31 Ca 1 1.627735 62.372265
32 Ca 1 1.598360 62.401640
33 Ca 1 1.619303 62.380697
34 Se 2 6.375047 185.624953
35 Se 2 6.442396 185.557604
36 Se 2 6.397947 185.602053
37 Se 2 6.330724 185.669276
38 Se 2 6.125855 185.874145
39 Se 2 6.339196 185.660804
40 Se 2 6.261927 185.738073
41 Se 2 6.396513 185.603487
42 Se 2 6.489947 185.510053
43 Se 2 6.258842 185.741158
44 Se 2 6.204841 185.795159
45 Se 2 6.731424 185.268576
46 Se 2 6.498025 185.501975
47 Se 2 6.614939 185.385061
48 Se 2 6.502677 185.497323
49 Se 2 6.215895 185.784105
50 Se 2 6.442225 185.557775
51 Se 2 6.560821 185.439179
52 Se 2 6.699963 185.300037
53 Se 2 6.432610 185.567390
54 Se 2 6.508847 185.491153
55 Se 2 6.533640 185.466360
56 Se 2 6.435996 185.564004
57 Se 2 6.236865 185.763135
58 Se 2 6.267806 185.732194
59 Se 2 6.508484 185.491516
60 Se 2 6.367967 185.632033
61 Se 2 6.382817 185.617183
62 Se 2 6.351061 185.648939
63 Se 2 6.695086 185.304914
64 Se 2 6.468338 185.531662
65 Se 2 6.257522 185.742478
66 Se 2 6.226776 185.773224
# Total charge 264.000000 8184.000000
*** WARNING in qs_scf_post_se.F:584 :: Hirshfeld charges not available ***
*** for semi-empirical calculations! ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -237.266644287112740
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 36 x 4 x 4 1776384 100.0% 0.0% 0.0%
flops 72 x 4 x 4 1976832 100.0% 0.0% 0.0%
flops 4 x 32 x 32 2162688 100.0% 0.0% 0.0%
flops 32 x 4 x 4 4737024 100.0% 0.0% 0.0%
flops 64 x 4 x 4 5271552 100.0% 0.0% 0.0%
flops 36 x 4 x 36 14245632 100.0% 0.0% 0.0%
flops 32 x 4 x 36 37988352 100.0% 0.0% 0.0%
flops 36 x 32 x 4 56844288 100.0% 0.0% 0.0%
flops 72 x 32 x 4 63258624 100.0% 0.0% 0.0%
flops 72 x 4 x 32 63258624 100.0% 0.0% 0.0%
flops 36 x 4 x 32 94832640 100.0% 0.0% 0.0%
flops 4 x 4 x 4 145428096 100.0% 0.0% 0.0%
flops 32 x 32 x 4 151584768 100.0% 0.0% 0.0%
flops 64 x 4 x 32 168689664 100.0% 0.0% 0.0%
flops 64 x 32 x 4 168689664 100.0% 0.0% 0.0%
flops 32 x 4 x 32 252887040 100.0% 0.0% 0.0%
flops 36 x 32 x 36 455860224 100.0% 0.0% 0.0%
flops 32 x 32 x 36 1215627264 100.0% 0.0% 0.0%
flops 4 x 4 x 32 1566732288 100.0% 0.0% 0.0%
flops 72 x 32 x 32 2024275968 100.0% 0.0% 0.0%
flops 36 x 32 x 32 3034644480 100.0% 0.0% 0.0%
flops 4 x 32 x 4 3086696448 100.0% 0.0% 0.0%
flops 64 x 32 x 32 5398069248 100.0% 0.0% 0.0%
flops 32 x 32 x 32 8092385280 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 26.107923E+09 100.0% 0.0% 0.0%
flops max/rank 1.684362E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6030705 100.0% 0.0% 0.0%
number of processed stacks 405300 100.0% 0.0% 0.0%
average stack size 14.9 0.0 0.0
marketing flops 27.690979E+09
-------------------------------------------------------------------------------
# multiplications 3435
max memory usage/rank 62.857216E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1428960
MPI messages size (bytes):
total size 7.402093E+09
min size 0.000000E+00
max size 20.736000E+03
average size 5.180056E+03
MPI breakdown and total messages size (bytes):
size <= 128 579188 921984
128 < size <= 8192 560142 3515099136
8192 < size <= 32768 289630 3886071552
32768 < size <= 131072 0 0
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 32 Suggested: 36 64 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 187
MP_Bcast 25 12.
MP_Allreduce 19451 92.
MP_Alltoall 11552 3252.
MP_Wait 219840
MP_ISend 106826 3223.
MP_IRecv 106826 2740.
MP_Memory 164884
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 61
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
total grid count : 19200 cutoff [a.u.] 1.00
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 1
MP_Bcast 11363 659.
MP_Allreduce 28611 158.
MP_Sync 173
MP_comm_split 172
MP_Recv 63 35904.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 7.1, the CP2K developers group (2019).
CP2K is freely available from https://www.cp2k.org/ .
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://dx.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://dx.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://dx.doi.org/10.1002/wcms.1159
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://dx.doi.org/10.1109/JPROC.2004.840301
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
https://dx.doi.org/10.1063/1.1543154
THIEL, W; VOITYUK, AA.
THEORETICA CHIMICA ACTA, 81 (6), 391-404 (1992).
EXTENSION OF THE MNDO FORMALISM TO D-ORBITALS - INTEGRAL APPROXIMATIONS
AND PRELIMINARY NUMERICAL RESULTS.
https://dx.doi.org/10.1007/BF01134863
DEWAR, MJS; THIEL, W.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 99 (15), 4899-4907 (1977).
GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND
PARAMETERS.
https://dx.doi.org/10.1021/ja00457a004
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.011 0.018 13.243 13.245
qs_energies 1 2.0 0.001 0.001 13.157 13.168
scf_env_do_scf 1 3.0 0.000 0.000 13.114 13.115
scf_env_do_scf_inner_loop 172 4.0 0.019 0.461 12.845 13.104
write_mo_set_to_restart 172 5.0 0.133 4.172 4.185 6.203
qs_scf_new_mos 172 5.0 0.001 0.001 5.917 5.960
qs_scf_loop_do_ot 172 6.0 0.001 0.001 5.916 5.959
ot_scf_mini 172 7.0 0.002 0.003 5.678 5.713
write_mo_set_low 9 6.0 0.000 0.001 4.046 5.325
cp_fm_write_unformatted 9 7.0 3.894 3.955 4.046 5.325
dbcsr_multiply_generic 3435 10.1 0.113 0.128 4.106 4.125
qs_ks_update_qs_env 173 5.0 0.001 0.001 2.715 2.935
ot_mini 172 8.0 0.001 0.001 2.759 2.804
qs_ot_get_derivative 172 9.0 0.001 0.001 2.630 2.666
mp_sum_d 8659 11.1 2.306 2.552 2.306 2.552
dbcsr_dot_sd 2215 9.6 0.011 0.019 2.292 2.530
qs_ot_get_p 173 8.0 0.001 0.001 2.490 2.515
evaluate_core_matrix_traces 172 6.0 0.000 0.000 2.215 2.401
calculate_ptrace_kp 172 7.0 0.000 0.000 2.215 2.401
qs_ot_get_derivative_diag 171 10.0 0.003 0.003 1.993 2.030
multiply_cannon 3435 11.1 0.333 0.404 1.737 1.829
qs_ot_p2m_diag 172 9.0 0.015 0.035 1.608 1.633
make_m2s 6870 11.1 0.094 0.106 1.474 1.514
mp_send_dv 9 8.0 0.152 1.370 0.152 1.370
cp_dbcsr_syevd 172 10.0 0.012 0.013 1.220 1.223
make_images 6870 12.1 0.126 0.146 1.077 1.174
cp_fm_syevd 172 11.0 0.001 0.001 1.096 1.099
cp_fm_redistribute_end 172 12.0 0.874 0.993 0.882 0.996
cp_fm_syevd_base 172 12.0 0.112 0.896 0.112 0.896
mp_waitall_1 219840 13.7 0.580 0.819 0.580 0.819
multiply_cannon_metrocomm3 27480 12.1 0.071 0.080 0.518 0.797
arnoldi_extremal 173 9.0 0.002 0.002 0.657 0.685
arnoldi_normal_ev 173 10.0 0.003 0.003 0.655 0.683
make_images_sizes 6870 13.1 0.006 0.007 0.437 0.650
mp_alltoall_i44 6870 14.1 0.431 0.644 0.431 0.644
mp_sum_l 16851 11.2 0.402 0.635 0.402 0.635
build_subspace 173 11.0 0.020 0.023 0.553 0.572
rebuild_ks_matrix 172 6.0 0.000 0.000 0.499 0.539
build_se_fock_matrix 172 7.0 0.002 0.003 0.499 0.538
dbcsr_matrix_vector_mult 5505 12.0 0.037 0.043 0.401 0.444
qs_ot_get_orbitals 172 8.0 0.000 0.001 0.426 0.443
copy_dbcsr_to_fm 186 10.7 0.002 0.002 0.350 0.403
mp_alltoall_i22 722 12.8 0.293 0.357 0.293 0.357
multiply_cannon_multrec 27480 12.1 0.170 0.336 0.179 0.345
dbcsr_make_images_dense 6520 12.3 0.059 0.067 0.260 0.334
mp_sum_dv 22016 13.2 0.293 0.328 0.293 0.328
dbcsr_desymmetrize_deep 186 11.7 0.004 0.004 0.276 0.328
make_images_data 6870 13.1 0.069 0.091 0.232 0.291
dbcsr_create_new 50069 12.7 0.121 0.138 0.251 0.286
mp_allgather_i34 3435 12.1 0.159 0.282 0.159 0.282
-------------------------------------------------------------------------------
The number of warnings for this run is : 2
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2020-09-28 07:22:39.022
***** ** *** *** ** PROGRAM RAN ON cpn-u28-38.cbls.ccr.buffalo.ed
** **** ****** PROGRAM RAN BY bsmith24
***** ** ** ** ** PROGRAM PROCESS ID 44895
**** ** ******* ** PROGRAM STOPPED IN /panfs/panfs.cbls.ccr.buffalo.edu/scr
atch/grp-alexeyak/brendan/cp2k_md_rep
ository/mndod_cd33se33
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