[CP2K-user] Constraining all atoms problem
ASSIDUO Network
lenardc... at gmail.com
Mon Mar 15 07:44:06 UTC 2021
Hi there everyone. I am just messing around with constraints and decided to
look into constraining all atoms in my DFT computation as to see if I can
get an energy value at exactly that specific distance and angles for the
molecules.
Unfortunately, when analyzing the output .xyz file, I see the atoms did in
fact move. I'm just wondering if this is because DFT computations don't
allow for such a thing, if I did something wrong or if something else is at
play. I have included my .xyz, .out and .inp files.
Thanks in advance,
Lenard
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210315/8b516a9c/attachment.htm>
-------------- next part --------------
DBCSR| CPU Multiplication driver XSMM
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
**** **** ****** ** PROGRAM STARTED AT 2021-03-15 01:21:30.612
***** ** *** *** ** PROGRAM STARTED ON cnode0620
** **** ****** PROGRAM STARTED BY lcarroll
***** ** ** ** ** PROGRAM PROCESS ID 18941
**** ** ******* ** PROGRAM STARTED IN /mnt/lustre/users/lcarroll/H2O/test/f
ixed
CP2K| version string: CP2K version 7.1
CP2K| source code revision number: git:e635599
CP2K| cp2kflags: omp libint fftw3 libxc xsmm spglib
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Dec 23 19:23:12 CET 2019
CP2K| Program compiled on pc9404
CP2K| Program compiled for Linux-x86-64-gfortran
CP2K| Data directory path /home/krack/github/mkrack/cp2k/data
CP2K| Input file name water_26.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./BASIS_MOLOPT
GLOBAL| Potential file name ./GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 1
GLOBAL| Number of threads for this process 16
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz
GLOBAL| CPUID 1002
GLOBAL| Compiled for CPUID 0
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 131918224 131918224 131918224 131918224
MEMORY| MemFree 117405644 117405644 117405644 117405644
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 11693484 11693484 11693484 11693484
MEMORY| Slab 909804 909804 909804 909804
MEMORY| SReclaimable 159084 159084 159084 159084
MEMORY| MemLikelyFree 129258212 129258212 129258212 129258212
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2019) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 6
- Shell sets: 6
- Shells: 22
- Primitive Cartesian functions: 30
- Cartesian basis functions: 48
- Spherical basis functions: 46
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 200
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.]: 0.00
added MOs 20 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 28
Number of orbital functions: 46
Number of independent orbital functions: 46
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.20E+00 13.7 0.70507291 -33.8469401672 -3.38E+01
2 Broy./Diag. 0.20E+00 20.4 0.15115799 -31.4652767690 2.38E+00
3 Broy./Diag. 0.20E+00 22.6 0.14947469 -33.5246634656 -2.06E+00
4 Broy./Diag. 0.20E+00 23.6 0.01798434 -34.6916229841 -1.17E+00
5 Broy./Diag. 0.20E+00 24.6 0.01422117 -34.3176901687 3.74E-01
6 Broy./Diag. 0.20E+00 25.3 0.00104963 -34.3850701974 -6.74E-02
7 Broy./Diag. 0.20E+00 24.6 0.00149958 -34.3920712434 -7.00E-03
8 Broy./Diag. 0.20E+00 24.8 0.00064977 -34.4069592219 -1.49E-02
9 Broy./Diag. 0.20E+00 24.4 0.00085047 -34.4093479319 -2.39E-03
10 Broy./Diag. 0.20E+00 24.6 0.00032713 -34.4084921662 8.56E-04
11 Broy./Diag. 0.20E+00 24.3 0.00062246 -34.4039533816 4.54E-03
12 Broy./Diag. 0.20E+00 24.5 0.00029888 -34.4056799750 -1.73E-03
13 Broy./Diag. 0.20E+00 24.6 0.00010315 -34.4088038457 -3.12E-03
14 Broy./Diag. 0.20E+00 24.2 0.00025307 -34.4077154964 1.09E-03
15 Broy./Diag. 0.20E+00 24.2 0.00007474 -34.4059724617 1.74E-03
16 Broy./Diag. 0.20E+00 24.6 0.00006012 -34.4058341251 1.38E-04
17 Broy./Diag. 0.20E+00 24.5 0.00009877 -34.4047816404 1.05E-03
18 Broy./Diag. 0.20E+00 25.2 0.00007099 -34.4045520346 2.30E-04
19 Broy./Diag. 0.20E+00 25.5 0.00004590 -34.4052869608 -7.35E-04
20 Broy./Diag. 0.20E+00 24.6 0.00006754 -34.4055468261 -2.60E-04
21 Broy./Diag. 0.20E+00 24.4 0.00001347 -34.4050692290 4.78E-04
22 Broy./Diag. 0.20E+00 24.3 0.00002741 -34.4051786602 -1.09E-04
23 Broy./Diag. 0.20E+00 24.5 0.00000759 -34.4054422170 -2.64E-04
24 Broy./Diag. 0.20E+00 24.4 0.00000910 -34.4053664356 7.58E-05
25 Broy./Diag. 0.20E+00 24.6 0.00002177 -34.4053550176 1.14E-05
26 Broy./Diag. 0.20E+00 25.3 0.00000695 -34.4053790744 -2.41E-05
27 Broy./Diag. 0.20E+00 24.9 0.00000739 -34.4053307868 4.83E-05
28 Broy./Diag. 0.20E+00 25.0 0.00000168 -34.4052799599 5.08E-05
29 Broy./Diag. 0.20E+00 25.0 0.00000203 -34.4053028090 -2.28E-05
30 Broy./Diag. 0.20E+00 24.7 0.00000165 -34.4053281243 -2.53E-05
31 Broy./Diag. 0.20E+00 24.5 0.00000138 -34.4053319301 -3.81E-06
32 Broy./Diag. 0.20E+00 24.7 0.00000167 -34.4053189209 1.30E-05
33 Broy./Diag. 0.20E+00 24.2 0.00000245 -34.4053179551 9.66E-07
34 Broy./Diag. 0.20E+00 24.1 0.00000056 -34.4053309845 -1.30E-05
*** SCF run converged in 34 steps ***
Electronic density on regular grids: -15.9999998221 0.0000001779
Core density on regular grids: 15.9999995731 -0.0000004269
Total charge density on r-space grids: -0.0000002490
Total charge density g-space grids: -0.0000002490
Overlap energy of the core charge distribution: 0.00000002938732
Self energy of the core charge distribution: -88.69430999347530
Core Hamiltonian energy: 25.52378555135169
Hartree energy: 37.11682986111843
Exchange-correlation energy: -8.35163643287862
Total energy: -34.40533098449648
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.405315523471309
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -34.4053155235
Used time = 849.029
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 28
Number of orbital functions: 46
Number of independent orbital functions: 46
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 13.1 0.03203660 -34.4068029017 -3.44E+01
2 Broy./Diag. 0.20E+00 19.6 0.00627455 -34.2291896919 1.78E-01
3 Broy./Diag. 0.20E+00 21.9 0.00582031 -34.3372452837 -1.08E-01
4 Broy./Diag. 0.20E+00 22.8 0.00015948 -34.4045546979 -6.73E-02
5 Broy./Diag. 0.20E+00 23.1 0.00015364 -34.4076487806 -3.09E-03
6 Broy./Diag. 0.20E+00 24.1 0.00001602 -34.4078358177 -1.87E-04
7 Broy./Diag. 0.20E+00 24.4 0.00006561 -34.4075080300 3.28E-04
8 Broy./Diag. 0.20E+00 24.2 0.00001093 -34.4077885758 -2.81E-04
9 Broy./Diag. 0.20E+00 24.5 0.00001760 -34.4078672980 -7.87E-05
10 Broy./Diag. 0.20E+00 24.3 0.00000984 -34.4079126910 -4.54E-05
11 Broy./Diag. 0.20E+00 24.2 0.00000742 -34.4078793980 3.33E-05
12 Broy./Diag. 0.20E+00 24.3 0.00000751 -34.4079007519 -2.14E-05
13 Broy./Diag. 0.20E+00 24.1 0.00000386 -34.4079502008 -4.94E-05
14 Broy./Diag. 0.20E+00 24.1 0.00000396 -34.4079192174 3.10E-05
15 Broy./Diag. 0.20E+00 24.6 0.00000261 -34.4079031077 1.61E-05
16 Broy./Diag. 0.20E+00 24.5 0.00000108 -34.4079160888 -1.30E-05
17 Broy./Diag. 0.20E+00 24.2 0.00000143 -34.4079046332 1.15E-05
18 Broy./Diag. 0.20E+00 24.1 0.00000044 -34.4079021890 2.44E-06
*** SCF run converged in 18 steps ***
Electronic density on regular grids: -15.9999998388 0.0000001612
Core density on regular grids: 15.9999995697 -0.0000004303
Total charge density on r-space grids: -0.0000002691
Total charge density g-space grids: -0.0000002691
Overlap energy of the core charge distribution: 0.00000005983282
Self energy of the core charge distribution: -88.69430999347530
Core Hamiltonian energy: 25.64193965902056
Hartree energy: 37.02859408073698
Exchange-correlation energy: -8.38412599514533
Total energy: -34.40790218903027
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.407902747688709
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -34.4079027477
Real energy change = -0.0025872242
Predicted change in energy = -0.0023537298
Scaling factor = 0.0000000000
Step size = 0.0575208774
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 443.120
Convergence check :
Max. step size = 0.0575208774
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0254358459
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0078622179
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0046455927
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 28
Number of orbital functions: 46
Number of independent orbital functions: 46
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 13.1 0.01063695 -34.4078954797 -3.44E+01
2 Broy./Diag. 0.20E+00 19.6 0.00181648 -34.3588604428 4.90E-02
3 Broy./Diag. 0.20E+00 21.8 0.00186810 -34.3899649753 -3.11E-02
4 Broy./Diag. 0.20E+00 22.6 0.00018959 -34.4098912141 -1.99E-02
5 Broy./Diag. 0.20E+00 23.5 0.00007969 -34.4085547596 1.34E-03
6 Broy./Diag. 0.20E+00 24.6 0.00003689 -34.4078475951 7.07E-04
7 Broy./Diag. 0.20E+00 25.0 0.00001897 -34.4079829247 -1.35E-04
8 Broy./Diag. 0.20E+00 25.2 0.00000514 -34.4081186276 -1.36E-04
9 Broy./Diag. 0.20E+00 24.5 0.00000685 -34.4081332006 -1.46E-05
10 Broy./Diag. 0.20E+00 24.5 0.00000189 -34.4081899021 -5.67E-05
11 Broy./Diag. 0.20E+00 24.5 0.00000208 -34.4081776086 1.23E-05
12 Broy./Diag. 0.20E+00 24.6 0.00000317 -34.4081930847 -1.55E-05
13 Broy./Diag. 0.20E+00 24.6 0.00000083 -34.4082246870 -3.16E-05
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -15.9999998584 0.0000001416
Core density on regular grids: 15.9999995517 -0.0000004483
Total charge density on r-space grids: -0.0000003067
Total charge density g-space grids: -0.0000003067
Overlap energy of the core charge distribution: 0.00000009231786
Self energy of the core charge distribution: -88.69430999347530
Core Hamiltonian energy: 25.71485150384419
Hartree energy: 36.97652128912962
Exchange-correlation energy: -8.40528757885802
Total energy: -34.40822468704165
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408214307245522
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -34.4082143072
Real energy change = -0.0003115596
Predicted change in energy = -0.0004940447
Scaling factor = 0.0000000000
Step size = 0.0327284311
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 325.335
Convergence check :
Max. step size = 0.0327284311
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0162664735
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0033575567
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0019153445
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 28
Number of orbital functions: 46
Number of independent orbital functions: 46
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 12.9 0.00911216 -34.4080451571 -3.44E+01
2 Broy./Diag. 0.20E+00 19.0 0.00158421 -34.4609570539 -5.29E-02
3 Broy./Diag. 0.20E+00 22.0 0.00194433 -34.4279514715 3.30E-02
4 Broy./Diag. 0.20E+00 22.8 0.00037971 -34.4060737856 2.19E-02
5 Broy./Diag. 0.20E+00 24.4 0.00012094 -34.4082403453 -2.17E-03
6 Broy./Diag. 0.20E+00 25.4 0.00003093 -34.4086851092 -4.45E-04
7 Broy./Diag. 0.20E+00 26.1 0.00001118 -34.4084089073 2.76E-04
8 Broy./Diag. 0.20E+00 24.6 0.00000375 -34.4083423293 6.66E-05
9 Broy./Diag. 0.20E+00 24.7 0.00000785 -34.4083519518 -9.62E-06
10 Broy./Diag. 0.20E+00 24.6 0.00000288 -34.4083299862 2.20E-05
11 Broy./Diag. 0.20E+00 24.7 0.00000325 -34.4083280516 1.93E-06
12 Broy./Diag. 0.20E+00 25.4 0.00000272 -34.4083069908 2.11E-05
13 Broy./Diag. 0.20E+00 24.5 0.00000125 -34.4082823304 2.47E-05
14 Broy./Diag. 0.20E+00 24.5 0.00000090 -34.4082874258 -5.10E-06
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -15.9999998655 0.0000001345
Core density on regular grids: 15.9999995511 -0.0000004489
Total charge density on r-space grids: -0.0000003144
Total charge density g-space grids: -0.0000003144
Overlap energy of the core charge distribution: 0.00000008247353
Self energy of the core charge distribution: -88.69430999347530
Core Hamiltonian energy: 25.69570233010278
Hartree energy: 36.99003461871709
Exchange-correlation energy: -8.39971446362753
Total energy: -34.40828742580943
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408292929297495
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -34.4082929293
Real energy change = -0.0000786221
Predicted change in energy = -0.0000667948
Scaling factor = 0.0000000000
Step size = 0.0098360577
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 352.804
Convergence check :
Max. step size = 0.0098360577
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0054199935
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0009832355
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0003445520
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 28
Number of orbital functions: 46
Number of independent orbital functions: 46
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 13.1 0.00647662 -34.4081357575 -3.44E+01
2 Broy./Diag. 0.20E+00 19.2 0.00105649 -34.3709818881 3.72E-02
3 Broy./Diag. 0.20E+00 22.0 0.00141635 -34.3950496574 -2.41E-02
4 Broy./Diag. 0.20E+00 22.5 0.00033151 -34.4108657161 -1.58E-02
5 Broy./Diag. 0.20E+00 23.3 0.00009432 -34.4085988932 2.27E-03
6 Broy./Diag. 0.20E+00 24.2 0.00002995 -34.4081689440 4.30E-04
7 Broy./Diag. 0.20E+00 24.3 0.00000729 -34.4083040811 -1.35E-04
8 Broy./Diag. 0.20E+00 24.3 0.00000096 -34.4083282899 -2.42E-05
*** SCF run converged in 8 steps ***
Electronic density on regular grids: -15.9999998750 0.0000001250
Core density on regular grids: 15.9999995541 -0.0000004459
Total charge density on r-space grids: -0.0000003209
Total charge density g-space grids: -0.0000003209
Overlap energy of the core charge distribution: 0.00000008118286
Self energy of the core charge distribution: -88.69430999347530
Core Hamiltonian energy: 25.69314888444240
Hartree energy: 36.99176844739574
Exchange-correlation energy: -8.39893570943715
Total energy: -34.40832828989145
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408317335491951
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -34.4083173355
Real energy change = -0.0000244062
Predicted change in energy = -0.0000152310
Scaling factor = 0.0000000000
Step size = 0.0139669063
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 199.999
Convergence check :
Max. step size = 0.0139669063
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0049135018
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0007443798
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0003588648
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 28
Number of orbital functions: 46
Number of independent orbital functions: 46
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 12.8 0.01492864 -34.4081494594 -3.44E+01
2 Broy./Diag. 0.20E+00 18.9 0.00070755 -34.4336319104 -2.55E-02
3 Broy./Diag. 0.20E+00 22.4 0.00106734 -34.4165267346 1.71E-02
4 Broy./Diag. 0.20E+00 22.8 0.00027957 -34.4057643562 1.08E-02
5 Broy./Diag. 0.20E+00 24.1 0.00008098 -34.4082819900 -2.52E-03
6 Broy./Diag. 0.20E+00 25.1 0.00004063 -34.4086238449 -3.42E-04
7 Broy./Diag. 0.20E+00 25.3 0.00000681 -34.4084173130 2.07E-04
8 Broy./Diag. 0.20E+00 25.1 0.00000595 -34.4083889569 2.84E-05
9 Broy./Diag. 0.20E+00 26.2 0.00000243 -34.4083871428 1.81E-06
10 Broy./Diag. 0.20E+00 26.1 0.00000414 -34.4083864827 6.60E-07
11 Broy./Diag. 0.20E+00 26.6 0.00000161 -34.4083843288 2.15E-06
12 Broy./Diag. 0.20E+00 27.0 0.00000194 -34.4083684709 1.59E-05
13 Broy./Diag. 0.20E+00 26.3 0.00000070 -34.4083550727 1.34E-05
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -15.9999998826 0.0000001174
Core density on regular grids: 15.9999995464 -0.0000004536
Total charge density on r-space grids: -0.0000003362
Total charge density g-space grids: -0.0000003362
Overlap energy of the core charge distribution: 0.00000008063214
Self energy of the core charge distribution: -88.69430999347530
Core Hamiltonian energy: 25.69212423229536
Hartree energy: 36.99241889643771
Exchange-correlation energy: -8.39858828855662
Total energy: -34.40835507266673
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408360000317558
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -34.4083600003
Real energy change = -0.0000426648
Predicted change in energy = -0.0000254698
Scaling factor = 0.0000000000
Step size = 0.0338465961
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 336.143
Convergence check :
Max. step size = 0.0338465961
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0114248394
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0007483076
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0004472820
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 28
Number of orbital functions: 46
Number of independent orbital functions: 46
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 13.0 0.05522694 -34.4062694576 -3.44E+01
2 Broy./Diag. 0.20E+00 19.4 0.00123047 -34.4410866720 -3.48E-02
3 Broy./Diag. 0.20E+00 22.2 0.00204998 -34.4164912361 2.46E-02
4 Broy./Diag. 0.20E+00 23.0 0.00064940 -34.3999252580 1.66E-02
5 Broy./Diag. 0.20E+00 24.1 0.00018455 -34.4075856651 -7.66E-03
6 Broy./Diag. 0.20E+00 24.7 0.00011741 -34.4091850648 -1.60E-03
7 Broy./Diag. 0.20E+00 24.9 0.00001652 -34.4086338906 5.51E-04
8 Broy./Diag. 0.20E+00 24.9 0.00001249 -34.4085374933 9.64E-05
9 Broy./Diag. 0.20E+00 24.8 0.00000308 -34.4084952935 4.22E-05
10 Broy./Diag. 0.20E+00 24.8 0.00001085 -34.4085101509 -1.49E-05
11 Broy./Diag. 0.20E+00 24.4 0.00000220 -34.4085024749 7.68E-06
12 Broy./Diag. 0.20E+00 24.5 0.00000298 -34.4084713457 3.11E-05
13 Broy./Diag. 0.20E+00 24.6 0.00000148 -34.4084439620 2.74E-05
14 Broy./Diag. 0.20E+00 24.4 0.00000088 -34.4084558149 -1.19E-05
*** SCF run converged in 14 steps ***
Electronic density on regular grids: -15.9999998800 0.0000001200
Core density on regular grids: 15.9999995515 -0.0000004485
Total charge density on r-space grids: -0.0000003285
Total charge density g-space grids: -0.0000003285
Overlap energy of the core charge distribution: 0.00000007222045
Self energy of the core charge distribution: -88.69430999347530
Core Hamiltonian energy: 25.67283630178074
Hartree energy: 37.00626063029243
Exchange-correlation energy: -8.39324282574037
Total energy: -34.40845581492204
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408453819011889
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -34.4084538190
Real energy change = -0.0000938187
Predicted change in energy = -0.0000760195
Scaling factor = 0.0000000000
Step size = 0.1228828050
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 350.964
Convergence check :
Max. step size = 0.1228828050
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0412614359
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0042232431
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0020941873
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 28
Number of orbital functions: 46
Number of independent orbital functions: 46
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 13.0 0.01883028 -34.4066109139 -3.44E+01
2 Broy./Diag. 0.20E+00 20.5 0.00227272 -34.3554009644 5.12E-02
3 Broy./Diag. 0.20E+00 22.6 0.00454865 -34.3957902739 -4.04E-02
4 Broy./Diag. 0.20E+00 23.1 0.00095979 -34.4230045091 -2.72E-02
5 Broy./Diag. 0.20E+00 24.1 0.00034185 -34.4104530750 1.26E-02
6 Broy./Diag. 0.20E+00 24.9 0.00028944 -34.4074084307 3.04E-03
7 Broy./Diag. 0.20E+00 25.4 0.00004481 -34.4087738149 -1.37E-03
8 Broy./Diag. 0.20E+00 25.1 0.00012479 -34.4089646129 -1.91E-04
9 Broy./Diag. 0.20E+00 24.9 0.00001810 -34.4088239076 1.41E-04
10 Broy./Diag. 0.20E+00 25.0 0.00002801 -34.4086588112 1.65E-04
11 Broy./Diag. 0.20E+00 24.9 0.00000424 -34.4084853298 1.73E-04
12 Broy./Diag. 0.20E+00 24.8 0.00000788 -34.4085471416 -6.18E-05
13 Broy./Diag. 0.20E+00 24.5 0.00000750 -34.4085771486 -3.00E-05
14 Broy./Diag. 0.20E+00 24.5 0.00000299 -34.4085014793 7.57E-05
15 Broy./Diag. 0.20E+00 24.4 0.00000366 -34.4084930248 8.45E-06
16 Broy./Diag. 0.20E+00 24.5 0.00000200 -34.4085339704 -4.09E-05
17 Broy./Diag. 0.20E+00 24.4 0.00000172 -34.4085359962 -2.03E-06
18 Broy./Diag. 0.20E+00 24.4 0.00000148 -34.4085195245 1.65E-05
19 Broy./Diag. 0.20E+00 25.2 0.00000123 -34.4085065018 1.30E-05
20 Broy./Diag. 0.20E+00 25.6 0.00000112 -34.4085152204 -8.72E-06
21 Broy./Diag. 0.20E+00 24.9 0.00000147 -34.4085226524 -7.43E-06
22 Broy./Diag. 0.20E+00 25.1 0.00000105 -34.4085090758 1.36E-05
23 Broy./Diag. 0.20E+00 25.4 0.00000075 -34.4085033833 5.69E-06
*** SCF run converged in 23 steps ***
Electronic density on regular grids: -15.9999998614 0.0000001386
Core density on regular grids: 15.9999995507 -0.0000004493
Total charge density on r-space grids: -0.0000003107
Total charge density g-space grids: -0.0000003107
Overlap energy of the core charge distribution: 0.00000007351173
Self energy of the core charge distribution: -88.69430999347530
Core Hamiltonian energy: 25.67571853667866
Hartree energy: 37.00416664889033
Exchange-correlation energy: -8.39407864892638
Total energy: -34.40850338332096
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408506555645047
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -34.4085065556
Real energy change = -0.0000527366
Predicted change in energy = -0.0000387185
Scaling factor = 0.0000000000
Step size = 0.0503053596
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 578.876
Convergence check :
Max. step size = 0.0503053596
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0170403555
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0034567216
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0017736760
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 28
Number of orbital functions: 46
Number of independent orbital functions: 46
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 13.2 0.00712784 -34.4081538292 -3.44E+01
2 Broy./Diag. 0.20E+00 20.4 0.00084269 -34.3771171996 3.10E-02
3 Broy./Diag. 0.20E+00 22.9 0.00146998 -34.3984228899 -2.13E-02
4 Broy./Diag. 0.20E+00 23.6 0.00035909 -34.4117428693 -1.33E-02
5 Broy./Diag. 0.20E+00 24.4 0.00013573 -34.4079212766 3.82E-03
6 Broy./Diag. 0.20E+00 25.5 0.00007235 -34.4072862138 6.35E-04
7 Broy./Diag. 0.20E+00 25.1 0.00001299 -34.4082166274 -9.30E-04
8 Broy./Diag. 0.20E+00 25.4 0.00003784 -34.4082268234 -1.02E-05
9 Broy./Diag. 0.20E+00 25.4 0.00000630 -34.4083243643 -9.75E-05
10 Broy./Diag. 0.20E+00 25.6 0.00001192 -34.4083856230 -6.13E-05
11 Broy./Diag. 0.20E+00 25.5 0.00000271 -34.4084120561 -2.64E-05
12 Broy./Diag. 0.20E+00 25.6 0.00000523 -34.4084381045 -2.60E-05
13 Broy./Diag. 0.20E+00 25.2 0.00000269 -34.4084491844 -1.11E-05
14 Broy./Diag. 0.20E+00 25.1 0.00000144 -34.4084200658 2.91E-05
15 Broy./Diag. 0.20E+00 25.0 0.00000154 -34.4084205121 -4.46E-07
16 Broy./Diag. 0.20E+00 25.0 0.00000078 -34.4084304337 -9.92E-06
*** SCF run converged in 16 steps ***
Electronic density on regular grids: -15.9999998680 0.0000001320
Core density on regular grids: 15.9999995466 -0.0000004534
Total charge density on r-space grids: -0.0000003214
Total charge density g-space grids: -0.0000003214
Overlap energy of the core charge distribution: 0.00000009924883
Self energy of the core charge distribution: -88.69430999347530
Core Hamiltonian energy: 25.72844445589917
Hartree energy: 36.96614739944739
Exchange-correlation energy: -8.40871239478009
Total energy: -34.40843043365999
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408437044588787
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -34.4084370446
Real energy change = 0.0000695111
Predicted change in energy = -0.0000899731
Scaling factor = 0.0000000000
Step size = 0.0199802133
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 410.604
Convergence check :
Max. step size = 0.0199802133
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0089417825
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0060366639
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0030447789
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 28
Number of orbital functions: 46
Number of independent orbital functions: 46
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 13.4 0.01307217 -34.4079150932 -3.44E+01
2 Broy./Diag. 0.20E+00 20.4 0.00240661 -34.4907762673 -8.29E-02
3 Broy./Diag. 0.20E+00 22.6 0.00281176 -34.4399883957 5.08E-02
4 Broy./Diag. 0.20E+00 23.3 0.00049564 -34.4061497430 3.38E-02
5 Broy./Diag. 0.20E+00 24.3 0.00016734 -34.4085165584 -2.37E-03
6 Broy./Diag. 0.20E+00 25.2 0.00009586 -34.4089864494 -4.70E-04
7 Broy./Diag. 0.20E+00 25.5 0.00001944 -34.4085321133 4.54E-04
8 Broy./Diag. 0.20E+00 25.3 0.00002571 -34.4084675765 6.45E-05
9 Broy./Diag. 0.20E+00 25.2 0.00001687 -34.4084882861 -2.07E-05
10 Broy./Diag. 0.20E+00 25.4 0.00000722 -34.4085177017 -2.94E-05
11 Broy./Diag. 0.20E+00 25.2 0.00000369 -34.4085588058 -4.11E-05
12 Broy./Diag. 0.20E+00 25.5 0.00000349 -34.4085382244 2.06E-05
13 Broy./Diag. 0.20E+00 26.3 0.00000159 -34.4085092599 2.90E-05
14 Broy./Diag. 0.20E+00 26.2 0.00000247 -34.4085318643 -2.26E-05
15 Broy./Diag. 0.20E+00 25.2 0.00000134 -34.4085472262 -1.54E-05
16 Broy./Diag. 0.20E+00 25.0 0.00000088 -34.4085408042 6.42E-06
*** SCF run converged in 16 steps ***
Electronic density on regular grids: -15.9999998599 0.0000001401
Core density on regular grids: 15.9999995483 -0.0000004517
Total charge density on r-space grids: -0.0000003116
Total charge density g-space grids: -0.0000003116
Overlap energy of the core charge distribution: 0.00000008229800
Self energy of the core charge distribution: -88.69430999347530
Core Hamiltonian energy: 25.69530106409425
Hartree energy: 36.99000813855491
Exchange-correlation energy: -8.39954009562936
Total energy: -34.40854080415750
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408539674819338
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -34.4085396748
Real energy change = -0.0001026302
Predicted change in energy = -0.0001011614
Scaling factor = 0.0000000000
Step size = 0.0181049946
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 411.425
Convergence check :
Max. step size = 0.0181049946
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0069779205
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0000708256
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0000277698
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 10
--------------------------
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 28
Number of orbital functions: 46
Number of independent orbital functions: 46
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 13.2 0.00971740 -34.4077943699 -3.44E+01
2 Broy./Diag. 0.20E+00 21.2 0.00192625 -34.3397863252 6.80E-02
3 Broy./Diag. 0.20E+00 23.7 0.00258570 -34.3852615472 -4.55E-02
4 Broy./Diag. 0.20E+00 24.1 0.00063262 -34.4140113850 -2.87E-02
5 Broy./Diag. 0.20E+00 25.0 0.00019816 -34.4082688341 5.74E-03
6 Broy./Diag. 0.20E+00 26.2 0.00012825 -34.4079731435 2.96E-04
7 Broy./Diag. 0.20E+00 25.8 0.00001903 -34.4087008736 -7.28E-04
8 Broy./Diag. 0.20E+00 25.9 0.00005204 -34.4087462577 -4.54E-05
9 Broy./Diag. 0.20E+00 25.9 0.00001197 -34.4086529048 9.34E-05
10 Broy./Diag. 0.20E+00 25.8 0.00001228 -34.4086052111 4.77E-05
11 Broy./Diag. 0.20E+00 25.7 0.00000240 -34.4085328867 7.23E-05
12 Broy./Diag. 0.20E+00 25.6 0.00000511 -34.4085681112 -3.52E-05
13 Broy./Diag. 0.20E+00 25.2 0.00000503 -34.4085807883 -1.27E-05
14 Broy./Diag. 0.20E+00 25.2 0.00000184 -34.4085329948 4.78E-05
15 Broy./Diag. 0.20E+00 25.3 0.00000222 -34.4085294886 3.51E-06
16 Broy./Diag. 0.20E+00 25.2 0.00000083 -34.4085472034 -1.77E-05
*** SCF run converged in 16 steps ***
Electronic density on regular grids: -15.9999998613 0.0000001387
Core density on regular grids: 15.9999995471 -0.0000004529
Total charge density on r-space grids: -0.0000003141
Total charge density g-space grids: -0.0000003141
Overlap energy of the core charge distribution: 0.00000008223435
Self energy of the core charge distribution: -88.69430999347530
Core Hamiltonian energy: 25.69516374513467
Hartree energy: 36.99010952787763
Exchange-correlation energy: -8.39951056518933
Total energy: -34.40854720341798
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408539715702545
-------- Informations at step = 10 ------------
Optimization Method = BFGS
Total Energy = -34.4085397157
Real energy change = -0.0000000409
Predicted change in energy = -0.0000000888
Scaling factor = 0.0000000000
Step size = 0.0015047873
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 416.835
Convergence check :
Max. step size = 0.0015047873
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0005521915
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0000446482
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0000269158
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED ***
*******************************************************************************
Reevaluating energy at the minimum
Number of electrons: 16
Number of occupied orbitals: 8
Number of molecular orbitals: 28
Number of orbital functions: 46
Number of independent orbital functions: 46
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.20E+00 13.3 0.00489625 -34.4083386023 -3.44E+01
2 Broy./Diag. 0.20E+00 19.9 0.00103732 -34.4451139248 -3.68E-02
3 Broy./Diag. 0.20E+00 22.5 0.00137568 -34.4209977997 2.41E-02
4 Broy./Diag. 0.20E+00 23.2 0.00032703 -34.4056976865 1.53E-02
5 Broy./Diag. 0.20E+00 24.2 0.00010381 -34.4086718073 -2.97E-03
6 Broy./Diag. 0.20E+00 24.9 0.00006721 -34.4088318456 -1.60E-04
7 Broy./Diag. 0.20E+00 25.3 0.00001018 -34.4084654929 3.66E-04
8 Broy./Diag. 0.20E+00 25.0 0.00002717 -34.4084369336 2.86E-05
9 Broy./Diag. 0.20E+00 25.4 0.00000655 -34.4084852599 -4.83E-05
10 Broy./Diag. 0.20E+00 25.2 0.00000631 -34.4085113426 -2.61E-05
11 Broy./Diag. 0.20E+00 25.2 0.00000134 -34.4085504841 -3.91E-05
12 Broy./Diag. 0.20E+00 25.1 0.00000264 -34.4085302531 2.02E-05
13 Broy./Diag. 0.20E+00 25.2 0.00000247 -34.4085219448 8.31E-06
14 Broy./Diag. 0.20E+00 25.1 0.00000106 -34.4085443623 -2.24E-05
15 Broy./Diag. 0.20E+00 25.1 0.00000132 -34.4085456859 -1.32E-06
16 Broy./Diag. 0.20E+00 25.1 0.00000051 -34.4085370407 8.65E-06
*** SCF run converged in 16 steps ***
Electronic density on regular grids: -15.9999998613 0.0000001387
Core density on regular grids: 15.9999995471 -0.0000004529
Total charge density on r-space grids: -0.0000003141
Total charge density g-space grids: -0.0000003141
Overlap energy of the core charge distribution: 0.00000008223435
Self energy of the core charge distribution: -88.69430999347530
Core Hamiltonian energy: 25.69517077882238
Hartree energy: 36.99010589149148
Exchange-correlation energy: -8.39950379977883
Total energy: -34.40853704070592
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.408537040705916
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 5 x 28 x 5 761600 0.0% 100.0% 0.0%
flops 13 x 28 x 5 990080 0.0% 100.0% 0.0%
flops 5 x 28 x 13 990080 0.0% 100.0% 0.0%
flops 13 x 28 x 13 1287104 0.0% 100.0% 0.0%
flops 5 x 5 x 28 3122000 0.0% 100.0% 0.0%
flops 13 x 5 x 28 3246880 0.0% 100.0% 0.0%
flops 5 x 13 x 28 3246880 0.0% 100.0% 0.0%
flops 13 x 13 x 28 6331416 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 19.976040E+06 0.0% 100.0% 0.0%
flops max/rank 19.976040E+06 0.0% 100.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 5907 0.0% 100.0% 0.0%
number of processed stacks 2861 0.0% 100.0% 0.0%
average stack size 0.0 2.1 0.0
marketing flops 11.578752E+06
-------------------------------------------------------------------------------
# multiplications 257
max memory usage/rank 38.356926E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 0
MPI messages size (bytes):
total size 0.000000E+00
min size 0.000000E+00
max size 0.000000E+00
average size 0.000000E+00
MPI breakdown and total messages size (bytes):
size <= 128 0 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 36581
-------------------------------------------------------------------------------
- -
- 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
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://dx.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://dx.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://dx.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://dx.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://dx.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://dx.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://dx.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://dx.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://dx.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 0.077 0.077 5103.331 5103.331
cp_geo_opt 1 2.0 0.000 0.000 5068.960 5068.960
geoopt_bfgs 1 3.0 0.002 0.002 5068.960 5068.960
cp_eval_at 12 4.0 0.001 0.001 5068.862 5068.862
qs_energies 12 5.9 0.001 0.001 4924.263 4924.263
scf_env_do_scf 12 6.9 0.001 0.001 4790.153 4790.153
scf_env_do_scf_inner_loop 201 7.9 0.028 0.028 4790.152 4790.152
qs_forces 11 5.0 0.001 0.001 4675.050 4675.050
rebuild_ks_matrix 212 9.8 0.000 0.000 3012.752 3012.752
qs_ks_build_kohn_sham_matrix 212 10.8 0.029 0.029 3012.751 3012.751
qs_ks_update_qs_env 201 8.9 0.002 0.002 2868.185 2868.185
pw_transfer 4446 13.4 0.293 0.293 2542.574 2542.574
fft_wrap_pw1pw2 4022 14.4 0.042 0.042 2528.145 2528.145
fft_wrap_pw1pw2_250 2747 15.4 90.283 90.283 2450.388 2450.388
qs_vxc_create 212 11.8 0.003 0.003 2170.552 2170.552
xc_vxc_pw_create 212 12.8 92.892 92.892 2170.550 2170.550
fft3d_s 4023 16.4 1561.256 1561.256 1561.268 1561.268
gspace_mixing 189 8.9 55.656 55.656 1270.402 1270.402
xc_rho_set_and_dset_create 212 13.8 7.472 7.472 1266.528 1266.528
broyden_mixing 189 9.9 1027.746 1027.746 1027.747 1027.747
qs_rho_update_rho 213 9.0 0.001 0.001 689.517 689.517
calculate_rho_elec 213 10.0 199.228 199.228 689.516 689.516
pw_scatter_s 2098 16.6 663.273 663.273 663.273 663.273
density_rs2pw 213 11.0 0.012 0.012 484.865 484.865
xc_functional_eval 212 14.8 0.002 0.002 369.528 369.528
pbe_lda_eval 212 15.8 369.526 369.526 369.526 369.526
pw_poisson_solve 212 11.8 293.662 293.662 308.310 308.310
sum_up_and_integrate 212 11.8 22.116 22.116 294.266 294.266
integrate_v_rspace 212 12.8 0.592 0.592 272.150 272.150
potential_pw2rs 212 13.8 3.569 3.569 271.422 271.422
pw_gather_s 1924 16.2 209.513 209.513 209.513 209.513
qs_ks_update_qs_env_forces 11 6.0 0.000 0.000 144.573 144.573
init_scf_run 12 6.9 0.001 0.001 118.844 118.844
scf_env_initial_rho_setup 12 7.9 0.000 0.000 118.834 118.834
-------------------------------------------------------------------------------
The number of warnings for this run is : 0
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-03-15 02:46:34.135
***** ** *** *** ** PROGRAM RAN ON cnode0620
** **** ****** PROGRAM RAN BY lcarroll
***** ** ** ** ** PROGRAM PROCESS ID 18941
**** ** ******* ** PROGRAM STOPPED IN /mnt/lustre/users/lcarroll/H2O/test/f
ixed
-------------- next part --------------
A non-text attachment was scrubbed...
Name: H2O-pos-1.xyz
Type: chemical/x-xyz
Size: 3951 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210315/8b516a9c/attachment.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: water-26.xyz
Type: chemical/x-xyz
Size: 408 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210315/8b516a9c/attachment-0001.xyz>
-------------- next part --------------
&GLOBAL
PROJECT H2O
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&SUBSYS
&CELL
ABC 30 30 30
&END CELL
&COORD
@INCLUDE 'water_26.xyz'
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME ./BASIS_MOLOPT
POTENTIAL_FILE_NAME ./GTH_POTENTIALS
&QS
EPS_DEFAULT 1.0E-7
&END QS
&MGRID
CUTOFF [Ry] 500
&END MGRID
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-06
MAX_SCF 200
ADDED_MOS 20
CHOLESKY INVERSE
&DIAGONALIZATION T
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING T
ALPHA 0.2
METHOD BROYDEN_MIXING
BETA 0.5
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
DENSITY_CUTOFF 1.0E-10
GRADIENT_CUTOFF 1.0E-10
TAU_CUTOFF 1.0E-10
&XC_GRID
XC_SMOOTH_RHO NN10
XC_DERIV PW
&END XC_GRID
&XC_FUNCTIONAL NO_SHORTCUT
&PBE T
PARAMETRIZATION ORIG
&END PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
OPTIMIZER BFGS
&END GEO_OPT
&CONTRAINT
&COMPONENTS_TO_FIX XYZ
LIST 1..6
&END
&END
&END MOTION
More information about the CP2K-user
mailing list