[CP2K-user] [CP2K:20444] Output files and process based on LRTDDFT
许旭辉
996352258xxh at gmail.com
Fri Jul 12 03:35:05 UTC 2024
Dear Developer,
Sorry to bother you!
I am a rookie in CP2K and find it quite challenging to apply the LR-TDDFT
method for NA-MD. However, when I try to use this module to calculate the
periodic system, I encounter some issues:
1. What is the difference between .tdwfn and .wfn files? Does the .tdwfn
file represent the wavefunction of the LR-TDDFT calculation?
2. After diagonalizing the KS-Hamiltonian matrix from the .csr files, I
found that the eigenvalues are completely different from the energies in
out.log. How can I resolve this discrepancy?
3. Can you explain the differences between the following overlap
matrix files:
- S_SPIN_1-1_0.csr
- S_SPIN_2-1_0.csr
- S_SPIN_3-1_0.csr
- S_SPIN_4-1_0.csr
Additionally, is there a detailed link or documentation that explains the
output files in depth, including their format and content arrangement?
Thank you for your help!
Best regards,
Xuhui Xu
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2.1013e-03
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9.5377e-03
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1.0124e-01
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1.4611e-01
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4.0113e-01
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5.6703e-01
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6.8762e-01
6.9640e-01
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7.5035e-01
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9.0651e-01
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1.0614e+00
1.1782e+00
1.3938e+00
1.6152e+00
1.6567e+00
2.1054e+00
2.1297e+00
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5.3279e+00
6.9093e+00
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1.0671e+01
1.0694e+01
1.0713e+01
1.0792e+01
1.0850e+01
1.0921e+01
1.1729e+01
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Runnong on hosts
Time is data
Directory is /es01/yeesuan/yeesuan623/works/xxh/LRTDDFT/new
this job runs on the following nodes:
n01337
DBCSR| CPU Multiplication driver XSMM (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 56
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 2024-07-06 21:39:49.697
***** ** *** *** ** PROGRAM STARTED ON n01337
** **** ****** PROGRAM STARTED BY yeesuan623
***** ** ** ** ** PROGRAM PROCESS ID 78693
**** ** ******* ** PROGRAM STARTED IN /es01/yeesuan/yeesuan623/works/xxh/LR
TDDFT/new
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number: git:b4a17a5
CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi_f08 scalapack c
CP2K| osma xsmm plumed2 spglib mkl sirius libvori libbqb libvdwxc hd
CP2K| df5
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Feb 5 14:56:31 CST 2024
CP2K| Program compiled on n07148
CP2K| Program compiled for local
CP2K| Data directory path /es01/yeesuan/yeesuan623/yeesuan/software/cp2k-202
CP2K| Input file name new.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT_UZH
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name test_for_periodic
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
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 56
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) Gold 6258R CPU @ 2.70GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 196493924 196493924 196493924 196493924
MEMORY| MemFree 164138388 164138388 164138636 164138516
MEMORY| Buffers 280948 280948 280948 280948
MEMORY| Cached 2950308 2950308 2950308 2950308
MEMORY| Slab 1233836 1233836 1233836 1233836
MEMORY| SReclaimable 254712 254712 254712 254712
MEMORY| MemLikelyFree 167624356 167624356 167624604 167624484
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 6
- Shell sets: 6
- Shells: 50
- Primitive Cartesian functions: 28
- Cartesian basis functions: 154
- Spherical basis functions: 138
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 36
- Shells: 36
- Primitive Cartesian functions: 50
- Cartesian basis functions: 118
- Spherical basis functions: 104
Maximum angular momentum 3
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 10
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 900
No outer loop optimization
step_size 5.00E-01
Number of electrons: 52
Number of occupied orbitals: 26
Number of molecular orbitals: 26
Number of orbital functions: 138
Number of independent orbital functions: 138
Extrapolation method: initial_guess
MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 0
MO|
MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation
MO| 1 0.000000 0.000000 2.000000
MO| 2 0.000000 0.000000 2.000000
MO| 3 0.000000 0.000000 2.000000
MO| 4 0.000000 0.000000 2.000000
MO| 5 0.000000 0.000000 2.000000
MO| 6 0.000000 0.000000 2.000000
MO| 7 0.000000 0.000000 2.000000
MO| 8 0.000000 0.000000 2.000000
MO| 9 0.000000 0.000000 2.000000
MO| 10 0.000000 0.000000 2.000000
MO| 11 0.000000 0.000000 2.000000
MO| 12 0.000000 0.000000 2.000000
MO| 13 0.000000 0.000000 2.000000
MO| 14 0.000000 0.000000 2.000000
MO| 15 0.000000 0.000000 2.000000
MO| 16 0.000000 0.000000 2.000000
MO| 17 0.000000 0.000000 2.000000
MO| 18 0.000000 0.000000 2.000000
MO| 19 0.000000 0.000000 2.000000
MO| 20 0.000000 0.000000 2.000000
MO| 21 0.000000 0.000000 2.000000
MO| 22 0.000000 0.000000 2.000000
MO| 23 0.000000 0.000000 2.000000
MO| 24 0.000000 0.000000 2.000000
MO| 25 0.000000 0.000000 2.000000
MO| 26 0.000000 0.000000 2.000000
MO| Sum: 52.000000
MO| E(Fermi): 0.000000 a.u. 0.000000 eV
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*** WARNING in hfx_admm_utils.F:1406 :: ADMM requested without a ***
*** DFT%XC%HF section. It will be ignored for the SCF. ***
1 OT DIIS 0.15E+00 3.0 0.44082231 -134.7478736111 -1.35E+02
2 OT DIIS 0.15E+00 4.2 0.23261265 -153.6767527146 -1.89E+01
3 OT DIIS 0.15E+00 4.3 0.19970490 -163.4832252231 -9.81E+00
4 OT DIIS 0.15E+00 4.3 0.20136408 -166.5949326480 -3.11E+00
5 OT DIIS 0.15E+00 4.2 0.09535092 -169.6154740642 -3.02E+00
6 OT DIIS 0.15E+00 4.2 0.08861459 -171.4459545463 -1.83E+00
7 OT DIIS 0.15E+00 4.3 0.05847637 -172.5813419722 -1.14E+00
8 OT DIIS 0.15E+00 4.3 0.05415829 -173.3246151314 -7.43E-01
9 OT DIIS 0.15E+00 4.3 0.05929625 -174.0297507882 -7.05E-01
10 OT DIIS 0.15E+00 4.2 0.03891943 -174.1704184978 -1.41E-01
Leaving inner SCF loop after reaching 10 steps.
Electronic density on regular grids: -52.0000000000 0.0000000000
Core density on regular grids: 52.0000000000 -0.0000000000
Total charge density on r-space grids: -0.0000000000
Total charge density g-space grids: -0.0000000000
Overlap energy of the core charge distribution: 0.00000000000796
Self energy of the core charge distribution: -352.25771164308082
Core Hamiltonian energy: 83.18703461030680
Hartree energy: 119.90218111134985
Exchange-correlation energy: -25.00192257640946
Total energy: -174.17041849782566
outer SCF iter = 1 RMS gradient = 0.39E-01 energy = -174.1704184978
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 8.7 0.06633243 -174.4284945422 -2.58E-01
2 OT DIIS 0.15E+00 4.2 0.25271098 -174.5616256588 -1.33E-01
3 OT DIIS 0.15E+00 4.2 0.22949687 -174.8381597315 -2.77E-01
4 OT DIIS 0.15E+00 4.2 0.11895405 -175.4897898012 -6.52E-01
5 OT DIIS 0.15E+00 4.2 0.04838461 -175.8023606929 -3.13E-01
6 OT DIIS 0.15E+00 4.3 0.09126888 -175.7626241391 3.97E-02
7 OT DIIS 0.15E+00 4.3 0.04553253 -175.9366385528 -1.74E-01
8 OT DIIS 0.15E+00 4.3 0.02165889 -176.0089409449 -7.23E-02
9 OT DIIS 0.15E+00 4.3 0.01747131 -176.0667736383 -5.78E-02
10 OT DIIS 0.15E+00 4.2 0.01916627 -176.0757950811 -9.02E-03
Leaving inner SCF loop after reaching 10 steps.
Electronic density on regular grids: -51.9999999997 0.0000000003
Core density on regular grids: 52.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000002
Total charge density g-space grids: 0.0000000002
Overlap energy of the core charge distribution: 0.00000000000796
Self energy of the core charge distribution: -352.25771164308082
Core Hamiltonian energy: 80.56522425886422
Hartree energy: 120.58986937794582
Exchange-correlation energy: -24.97317707486256
Total energy: -176.07579508112539
outer SCF iter = 2 RMS gradient = 0.19E-01 energy = -176.0757950811
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 8.6 0.00893776 -176.0954492248 -1.97E-02
2 OT DIIS 0.15E+00 4.3 0.03971979 -176.0485422991 4.69E-02
3 OT DIIS 0.15E+00 4.3 0.01449873 -176.1024271368 -5.39E-02
4 OT DIIS 0.15E+00 4.3 0.00650438 -176.1078540504 -5.43E-03
5 OT DIIS 0.15E+00 4.5 0.00305765 -176.1099898665 -2.14E-03
6 OT DIIS 0.15E+00 4.3 0.00083105 -176.1104862855 -4.96E-04
7 OT DIIS 0.15E+00 4.3 0.00056614 -176.1105202981 -3.40E-05
8 OT DIIS 0.15E+00 4.3 0.00018896 -176.1105367503 -1.65E-05
9 OT DIIS 0.15E+00 4.3 0.00003908 -176.1105408958 -4.15E-06
10 OT DIIS 0.15E+00 4.3 0.00001260 -176.1105413764 -4.81E-07
Leaving inner SCF loop after reaching 10 steps.
Electronic density on regular grids: -51.9999999997 0.0000000003
Core density on regular grids: 52.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000003
Total charge density g-space grids: 0.0000000003
Overlap energy of the core charge distribution: 0.00000000000796
Self energy of the core charge distribution: -352.25771164308082
Core Hamiltonian energy: 80.69319408161687
Hartree energy: 120.45483243307572
Exchange-correlation energy: -25.00085624800495
Total energy: -176.11054137638524
outer SCF iter = 3 RMS gradient = 0.13E-04 energy = -176.1105413764
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 8.5 0.00003156 -176.1105413637 1.26E-08
2 OT DIIS 0.15E+00 4.2 0.00022475 -176.1105398192 1.54E-06
3 OT DIIS 0.15E+00 4.2 0.00003902 -176.1105413419 -1.52E-06
4 OT DIIS 0.15E+00 4.2 0.00000248 -176.1105414064 -6.45E-08
5 OT DIIS 0.15E+00 4.3 0.00000498 -176.1105414058 5.45E-10
6 OT DIIS 0.15E+00 4.2 0.00000053 -176.1105414074 -1.55E-09
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -51.9999999997 0.0000000003
Core density on regular grids: 52.0000000000 -0.0000000000
Total charge density on r-space grids: 0.0000000003
Total charge density g-space grids: 0.0000000003
Overlap energy of the core charge distribution: 0.00000000000796
Self energy of the core charge distribution: -352.25771164308082
Core Hamiltonian energy: 80.69316507083110
Hartree energy: 120.45485989829373
Exchange-correlation energy: -25.00085473344986
Total energy: -176.11054140739787
outer SCF iter = 4 RMS gradient = 0.53E-06 energy = -176.1105414074
outer SCF loop converged in 4 iterations or 36 steps
MO| EIGENVALUES AND OCCUPATION NUMBERS
MO|
MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation
MO| 1 -1.909746 -51.966827 2.000000
MO| 2 -1.909745 -51.966816 2.000000
MO| 3 -0.962381 -26.187732 2.000000
MO| 4 -0.962381 -26.187731 2.000000
MO| 5 -0.962381 -26.187717 2.000000
MO| 6 -0.962381 -26.187717 2.000000
MO| 7 -0.959844 -26.118680 2.000000
MO| 8 -0.959841 -26.118611 2.000000
MO| 9 -0.266191 -7.243427 2.000000
MO| 10 -0.262112 -7.132433 2.000000
MO| 11 -0.226396 -6.160538 2.000000
MO| 12 -0.220079 -5.988655 2.000000
MO| 13 0.055006 1.496785 2.000000
MO| 14 0.076270 2.075413 2.000000
MO| 15 0.170425 4.637487 2.000000
MO| 16 0.179074 4.872847 2.000000
MO| 17 0.179074 4.872848 2.000000
MO| 18 0.179347 4.880285 2.000000
MO| 19 0.179347 4.880285 2.000000
MO| 20 0.211967 5.767925 2.000000
MO| 21 0.211967 5.767925 2.000000
MO| 22 0.212737 5.788868 2.000000
MO| 23 0.212737 5.788868 2.000000
MO| 24 0.220853 6.009729 2.000000
MO| 25 0.272291 7.409422 2.000000
MO| 26 0.299166 8.140726 2.000000
MO| Sum: 52.000000
MO| E(Fermi): 0.299166 a.u. 8.140726 eV
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
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*******************************************************************************
KERNEL| FULL
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized}
KERNEL| Spin symmetry of excitations Singlet
TDDFPT| Number of states calculated 10
TDDFPT| Number of Davidson iterations 100
TDDFPT| Davidson iteration convergence 0.367E-06
TDDFPT| Max. number of Krylov space vectors 5000
TDDFPT| Molecular Orbitals: Spin AOs Occ Virt Total
TDDFPT| 1 138 26 112 138
*** WARNING in qs_tddfpt2_restart.F:208 :: User requested to restart the ***
*** TDDFPT wave functions from the file 'LRTDFT.tdwfn' which does not ***
*** exist. Guess wave functions will be constructed using Kohn-Sham ***
*** orbitals. ***
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 26 27 1.91087
2 26 28 1.91087
3 26 29 1.91589
4 26 30 1.91589
5 26 31 1.93598
6 26 32 1.93598
7 26 33 1.99172
8 26 34 1.99172
9 25 27 2.64217
10 25 28 2.64217
Number of active states: 2912
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
1 34.0 6.6057E-03 0
2 34.0 2.1603E-03 0
3 34.0 2.6814E-05 0
4 34.0 3.6919E-07 9
5 34.0 8.4805E-09 10
------------------------- Restart Davidson iterations -------------------------
6 33.9 4.7184E-16 10
-------------------------------------------------------------------------------
- TDDFPT run converged in 6 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 1.97793 5.8238E-04 -2.9677E-04 2.8762E-05 2.07437E-08
TDDFPT| 2 1.97793 -2.6707E-04 -5.7666E-04 -5.2960E-07 1.95707E-08
TDDFPT| 3 1.98373 5.5621E-05 -2.7455E-05 1.2283E-06 1.87064E-10
TDDFPT| 4 1.98373 -1.8956E-05 -3.9098E-05 -7.8053E-07 9.17875E-11
TDDFPT| 5 2.06002 -2.3438E+00 -4.4456E+00 -3.7578E-05 1.27471E+00
TDDFPT| 6 2.06003 -4.4456E+00 2.3438E+00 -4.5934E-06 1.27472E+00
TDDFPT| 7 2.11195 -9.6150E-04 -1.8325E-03 1.4025E-06 2.21582E-07
TDDFPT| 8 2.11195 -1.8150E-03 9.6905E-04 -4.2593E-05 2.19133E-07
TDDFPT| 9 2.69927 -1.0929E-03 4.8256E-04 5.8891E-05 9.46236E-08
TDDFPT| 10 2.69927 5.7202E-04 1.2153E-03 -2.4980E-05 1.19359E-07
TDDFPT : CheckSum = 0.253743E+00
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 1.97793 eV
26 27 0.995928
25 29 0.083821
2 1.97793 eV
26 28 -0.995929
25 30 -0.083817
3 1.98373 eV
26 29 -0.995873
25 27 -0.084361
4 1.98373 eV
26 30 0.995873
25 28 0.084361
5 2.06002 eV
26 31 0.983353
25 33 0.173335
6 2.06003 eV
26 32 0.983353
25 34 0.173338
7 2.11195 eV
26 33 0.978073
25 31 0.201205
8 2.11195 eV
26 34 0.978072
25 32 0.201205
9 2.69927 eV
25 27 0.995992
26 29 -0.083346
10 2.69927 eV
25 28 -0.995992
26 30 0.083346
-------------------------------------------------------------------------------
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -176.110541407397875
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 17 x 16 x 17 295936 0.0% 100.0% 0.0%
flops 17 x 16 x 35 304640 0.0% 100.0% 0.0%
flops 35 x 16 x 17 304640 0.0% 100.0% 0.0%
flops 35 x 16 x 35 313600 0.0% 100.0% 0.0%
flops 17 x 32 x 17 1775616 0.0% 100.0% 0.0%
flops 17 x 32 x 35 1827840 0.0% 100.0% 0.0%
flops 35 x 32 x 17 1827840 0.0% 100.0% 0.0%
flops 35 x 32 x 35 1881600 0.0% 100.0% 0.0%
flops 26 x 13 x 26 1898208 0.0% 100.0% 0.0%
flops 13 x 26 x 26 3163680 0.0% 100.0% 0.0%
flops 13 x 13 x 26 3163680 0.0% 100.0% 0.0%
flops 17 x 26 x 26 4229056 0.0% 100.0% 0.0%
flops 34 x 26 x 26 8458112 0.0% 100.0% 0.0%
flops 34 x 26 x 17 9617920 0.0% 100.0% 0.0%
flops 34 x 26 x 35 9900800 0.0% 100.0% 0.0%
flops 26 x 26 x 26 12865632 0.0% 100.0% 0.0%
flops 26 x 26 x 17 13606528 0.0% 100.0% 0.0%
flops 26 x 26 x 35 14006720 0.0% 100.0% 0.0%
flops 35 x 17 x 26 14572740 0.0% 100.0% 0.0%
flops 87 x 26 x 26 21642816 0.0% 100.0% 0.0%
flops 17 x 17 x 26 23593960 0.0% 100.0% 0.0%
flops 17 x 35 x 26 24287900 0.0% 100.0% 0.0%
flops 87 x 26 x 17 24610560 0.0% 100.0% 0.0%
flops 87 x 26 x 35 25334400 0.0% 100.0% 0.0%
flops 35 x 35 x 26 30002700 0.0% 100.0% 0.0%
flops 35 x 26 x 17 81929120 0.0% 100.0% 0.0%
flops 35 x 26 x 35 84338800 0.0% 100.0% 0.0%
flops 17 x 26 x 17 84397248 0.0% 100.0% 0.0%
flops 17 x 26 x 35 86879520 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 591.031812E+06 0.0% 100.0% 0.0%
flops max/rank 361.234028E+06 0.0% 100.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 19395 0.0% 100.0% 0.0%
number of processed stacks 13783 0.0% 100.0% 0.0%
average stack size 0.0 1.4 0.0
marketing flops 663.021888E+06
-------------------------------------------------------------------------------
# multiplications 1200
max memory usage/rank 456.491008E+06
# max total images/rank 7
# max 3D layers 1
# MPI messages exchanged 3158400
MPI messages size (bytes):
total size 1.100617E+09
min size 0.000000E+00
max size 24.360000E+03
average size 348.472900E+00
MPI breakdown and total messages size (bytes):
size <= 128 3017730 0
128 < size <= 8192 92202 387813920
8192 < size <= 32768 48468 712802848
32768 < size <= 131072 0 0
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:291 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 56 Suggested: 49 121 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 30 12.
MP_Allreduce 5800 8.
MP_Gather 10 4.
MP_Alltoall 12330 11950.
MP_ISend 119012 717.
MP_IRecv 117664 293.
MP_Recv 825 1036.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
5 collocate general CPU 636896 17.13%
5 integrate general CPU 609792 16.41%
6 collocate general CPU 505636 13.60%
6 integrate general CPU 494400 13.30%
4 collocate general CPU 378452 10.18%
4 integrate general CPU 314304 8.46%
2 collocate general CPU 244656 6.58%
1 collocate general CPU 234288 6.30%
0 collocate general CPU 157974 4.25%
3 collocate general CPU 140688 3.78%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 436
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 5
MP_Bcast 1341 2695751.
MP_Allreduce 4912 166.
MP_Sync 514
MP_Alltoall 3320 401582.
MP_SendRecv 29535 12849.
MP_ISendRecv 21120 12800.
MP_Wait 22150
MP_comm_split 50
MP_ISend 5366 22.
MP_IRecv 5784 21.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 2024.1, the CP2K developers group (2024).
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
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
Heinecke, A; Henry, G; Hutchinson, M; Pabst, H.
Proceedings of Intl. Supercomputing Conference, 981-991 (2016).
LIBXSMM: Accelerating Small Matrix Multiplications
by Runtime Code Generation.
https://doi.org/10.1109/SC.2016.83
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
Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T;
Heinecke, A; Bungartz, H; Lederer, H.
Journal of Physics: Condensed Matter, 26 (21), (2014).
The ELPA library: scalable parallel eigenvalue solutions for
electronic structure
theory and computational science.
https://doi.org/10.1088/0953-8984/26/21/213201
Guidon, M; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (8), 2348-2364 (2010).
Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.
https://doi.org/10.1021/ct1002225
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
https://doi.org/10.1063/1.2770708
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
Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J.
CHIMIA, 59 (7-8), 499-503 (2005).
Ground and excited state density functional calculations with the
Gaussian and augmented-plane-wave method.
https://doi.org/10.2533/000942905777676164
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
https://doi.org/10.1063/1.1543154
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://doi.org/10.1080/002689797170220
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
https://doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.017 0.019 372.722 372.722
qs_energies 1 2.0 0.001 0.002 372.458 372.459
qs_energies_properties 1 3.0 0.000 0.000 207.907 207.908
tddfpt 1 4.0 0.000 0.001 207.907 207.908
transfer_rs2pw 537 10.6 0.003 0.004 201.146 207.883
transfer_rs2pw_200 135 11.6 0.200 0.226 200.849 207.674
mp_sendrecv_dv 29535 12.6 200.871 207.610 200.871 207.610
tddfpt_energies 1 5.0 0.001 0.003 205.731 205.732
tddfpt_davidson_solver 2 6.0 0.003 0.004 203.917 203.918
tddfpt_compute_Aop_evects 6 7.0 0.001 0.001 203.579 203.580
fhxc_kernel 6 8.0 0.002 0.005 203.442 203.444
calculate_rho_elec 134 8.6 0.006 0.011 200.297 200.307
density_rs2pw 134 9.6 0.005 0.006 193.611 200.009
grid_collocate_task_list 134 9.6 6.669 199.150 6.669 199.150
qs_rho_update_rho_low 98 7.5 0.001 0.004 172.623 172.627
integrate_v_rspace 96 9.0 0.003 0.005 5.210 155.257
mp_alltoall_i22 1542 11.5 150.314 155.139 150.314 155.139
grid_integrate_task_list 96 10.0 4.753 154.801 4.753 154.801
scf_env_do_scf 1 3.0 0.000 0.001 154.220 154.220
scf_env_do_scf_inner_loop 36 4.0 0.001 0.006 143.536 143.537
cp_dbcsr_sm_fm_multiply 249 8.4 0.004 0.006 94.372 97.374
dbcsr_complete_redistribute 1073 10.5 0.033 0.059 94.090 97.113
copy_fm_to_dbcsr 631 9.7 0.002 0.003 93.929 96.955
qs_ks_update_qs_env 40 5.0 0.001 0.001 89.296 89.300
rebuild_ks_matrix 36 6.0 0.000 0.001 89.292 89.295
qs_ks_build_kohn_sham_matrix 36 7.0 0.007 0.015 89.292 89.295
copy_dbcsr_to_fm 427 9.3 0.006 0.010 56.649 58.459
dbcsr_desymmetrize_deep 432 10.3 0.007 0.012 56.528 58.340
sum_up_and_integrate 36 8.0 0.001 0.002 1.967 58.261
admm_mo_merge_ks_matrix 36 8.0 0.000 0.001 56.403 58.186
merge_ks_matrix_none 36 9.0 0.001 0.004 56.403 58.186
admm_mo_calc_rho_aux 36 8.0 0.001 0.003 27.846 27.848
init_scf_loop 4 4.0 0.000 0.001 10.682 10.683
qs_energies_init_hamiltonians 1 3.0 0.000 0.001 8.379 8.379
qs_env_update_s_mstruct 1 4.0 0.000 0.000 7.998 8.347
calculate_rho_core 1 5.0 0.000 0.001 7.997 8.346
build_core_hamiltonian_matrix 1 4.0 0.000 0.000 0.351 8.314
-------------------------------------------------------------------------------
The number of warnings for this run is : 3
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2024-07-06 21:46:04.667
***** ** *** *** ** PROGRAM RAN ON n01337
** **** ****** PROGRAM RAN BY yeesuan623
***** ** ** ** ** PROGRAM PROCESS ID 78693
**** ** ******* ** PROGRAM STOPPED IN /es01/yeesuan/yeesuan623/works/xxh/LR
TDDFT/new
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