[CP2K-user] Spin contamination problem
Jonathan Campeggio
jonathan... at gmail.com
Mon Jul 12 12:09:34 UTC 2021
Sorry, I have problems in loading multiple files here. This is the output
**** **** ****** ** PROGRAM STARTED AT 2021-07-10
09:28:04.839
***** ** *** *** ** PROGRAM STARTED ON
nd01
** **** ****** PROGRAM STARTED BY
jonny
***** ** ** ** ** PROGRAM PROCESS ID
17259
**** ** ******* ** PROGRAM STARTED IN
/a/nd04/jonny/home/oh_radical_point_1
CP2K| version string: CP2K
version 6.1
CP2K| source code revision number:
svn:18464
CP2K| cp2kflags: libint fftw3 libxc elpa=201605 elpa_qr parallel mpi3
scalapack
CP2K| libderiv_max_am1=5 libint_max_am=6
CP2K| is freely available from
https://www.cp2k.org/
CP2K| Program compiled at Sun Mar 22 16:45:27 UTC
2020
CP2K| Program compiled on
lcy01-amd64-017
CP2K| Program compiled for
Linux-x86_64-gfortran
CP2K| Data directory path
/usr/share/cp2k
CP2K| Input file name
point_1.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
./point_1.xyz
GLOBAL| Method name
CP2K
GLOBAL| Project name
Pd_single_point
GLOBAL| Preferred FFT library
FFTW3
GLOBAL| Preferred diagonalization
lib. SL
GLOBAL| Run type
ENERGY_FORCE
GLOBAL| All-to-all communication in single
precision F
GLOBAL| FFTs using library dependent
lengths F
GLOBAL| Global print
level LOW
GLOBAL| Total number of message passing
processes 1
GLOBAL| Number of threads for this
process 1
GLOBAL| This output is from
process 0
GLOBAL| CPU model name : Intel(R) Core(TM) i5-2400 CPU @ 3.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max
average
MEMORY| MemTotal 8062928 8062928 8062928
8062928
MEMORY| MemFree 6836088 6836088 6836088
6836088
MEMORY| Buffers 166664 166664 166664
166664
MEMORY| Cached 372492 372492 372492
372492
MEMORY| Slab 250616 250616 250616
250616
MEMORY| SReclaimable 150772 150772 150772
150772
MEMORY| MemLikelyFree 7526016 7526016 7526016
7526016
GENERATE| Preliminary Number of Bonds
generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
**
**
** ##### ##
## **
** ## ## ## ##
## **
** ## ## ##
###### **
** ## ## ## ## ## ##### ## ## #### ## #####
##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ##
## **
** ## ## ## ## ## ## ## #### ### ## ######
###### **
** ## ### ## ## ## ## ## ## ## ## ##
## **
** ####### ##### ## ##### ## ## #### ## #####
## **
** ##
## **
**
**
** ... make the atoms
dance **
**
**
** Copyright (C) by CP2K developers group (2000 -
2018) **
**
**
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic
kinds: 3
-
Atoms: 50
- Shell
sets: 50
-
Shells: 344
- Primitive Cartesian
functions: 302
- Cartesian basis functions:
1459
- Spherical basis functions:
1218
Maximum angular momentum of- Orbital basis
functions: 3
- Local part of the GTH
pseudopotential: 2
- Non-local part of the GTH
pseudopotential: 4
SCF PARAMETERS Density guess:
RESTART
--------------------------------------------------------
max_scf:
1000
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf:
1.00E-07
eps_scf_history:
0.00E+00
eps_diis:
1.00E-01
eps_eigval:
1.00E-05
--------------------------------------------------------
level_shift [a.u.]:
0.00
added MOs
50 50
--------------------------------------------------------
Mixing method:
BROYDEN_MIXING
charge density mixing in
g-space
--------------------------------------------------------
Smear method:
FERMI_DIRAC
Electronic temperature [K]:
298.1
Electronic temperature [a.u.]:
9.44E-04
Accuracy threshold:
1.00E-10
--------------------------------------------------------
No outer SCF
Spin 1
Number of
electrons: 436
Number of occupied
orbitals: 436
Number of molecular
orbitals: 486
Spin 2
Number of
electrons: 435
Number of occupied
orbitals: 435
Number of molecular
orbitals: 485
Number of orbital functions:
1218
Number of independent orbital functions:
1218
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 42.2 0.00000047 -6124.7791051941
-6.12E+03
2 Broy./Diag. 0.40E+00 59.8 0.00000026 -6124.7907146053
-1.16E-02
3 Broy./Diag. 0.40E+00 60.1 0.00000061 -6124.7907145114
9.39E-08
4 Broy./Diag. 0.40E+00 60.3 0.00000014 -6124.7907145614
-4.99E-08
5 Broy./Diag. 0.40E+00 60.4 0.00000013 -6124.7907146848
-1.23E-07
6 Broy./Diag. 0.40E+00 60.7 0.00000008 -6124.7907146119
7.29E-08
*** SCF run converged in 6 steps ***
Electronic density on regular grids: -871.0000000001
-0.0000000001
Core density on regular grids: 870.9999999993
-0.0000000007
Total charge density on r-space grids: -0.0000000008
Total charge density g-space grids: -0.0000000004
Overlap energy of the core charge distribution:
0.00000002237996
Self energy of the core charge distribution:
-10743.27375827531432
Core Hamiltonian energy:
2550.10015886025531
Hartree energy:
2679.29895067806774
Exchange-correlation energy:
-610.16049081613528
Dispersion energy:
-0.74396569047366
Electronic entropic energy:
-0.01160939065201
Fermi energy:
0.02745834404339
Total energy:
-6124.79071461185231
Integrated absolute spin density :
0.0007255553
WARNING: S**2 computation does not yet treat fractional occupied orbitals
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
-6124.790714584649322
-------------------------------------------------------------------------------
-
-
- DBCSR
STATISTICS -
-
-
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS
SMM ACC
flops 5 x 5 x 5 250 100.0% 0.0%
0.0%
flops 5 x 6 x 5 300 100.0% 0.0%
0.0%
flops 13 x 5 x 5 650 100.0% 0.0%
0.0%
flops 5 x 5 x 13 650 100.0% 0.0%
0.0%
flops 13 x 6 x 5 780 100.0% 0.0%
0.0%
flops 5 x 6 x 13 780 100.0% 0.0%
0.0%
flops 13 x 5 x 13 1690 100.0% 0.0%
0.0%
flops 13 x 6 x 13 2028 100.0% 0.0%
0.0%
flops 5 x 32 x 5 48000 100.0% 0.0%
0.0%
flops 5 x 5 x 25 60000 100.0% 0.0%
0.0%
flops 25 x 5 x 5 60000 100.0% 0.0%
0.0%
flops 5 x 6 x 25 72000 100.0% 0.0%
0.0%
flops 25 x 6 x 5 72000 100.0% 0.0%
0.0%
flops 13 x 32 x 5 124800 100.0% 0.0%
0.0%
flops 5 x 32 x 13 124800 100.0% 0.0%
0.0%
flops 13 x 5 x 25 156000 100.0% 0.0%
0.0%
flops 25 x 5 x 13 156000 100.0% 0.0%
0.0%
flops 13 x 6 x 25 187200 100.0% 0.0%
0.0%
flops 25 x 6 x 13 187200 100.0% 0.0%
0.0%
flops 5 x 5 x 485 194000 100.0% 0.0%
0.0%
flops 5 x 5 x 486 194400 100.0% 0.0%
0.0%
flops 13 x 32 x 13 324480 100.0% 0.0%
0.0%
flops 5 x 13 x 485 504400 100.0% 0.0%
0.0%
flops 5 x 13 x 486 505440 100.0% 0.0%
0.0%
flops 13 x 13 x 485 1311440 100.0% 0.0%
0.0%
flops 13 x 13 x 486 1314144 100.0% 0.0%
0.0%
flops 5 x 32 x 25 11520000 100.0% 0.0%
0.0%
flops 25 x 32 x 5 11520000 100.0% 0.0%
0.0%
flops 25 x 5 x 25 14400000 100.0% 0.0%
0.0%
flops 25 x 6 x 25 17280000 100.0% 0.0%
0.0%
flops 5 x 25 x 485 23280000 100.0% 0.0%
0.0%
flops 25 x 5 x 485 23280000 100.0% 0.0%
0.0%
flops 5 x 25 x 486 23328000 100.0% 0.0%
0.0%
flops 25 x 5 x 486 23328000 100.0% 0.0%
0.0%
flops 13 x 32 x 25 29952000 100.0% 0.0%
0.0%
flops 25 x 32 x 13 29952000 100.0% 0.0%
0.0%
flops 13 x 25 x 485 60528000 100.0% 0.0%
0.0%
flops 25 x 13 x 485 60528000 100.0% 0.0%
0.0%
flops 13 x 25 x 486 60652800 100.0% 0.0%
0.0%
flops 25 x 13 x 486 60652800 100.0% 0.0%
0.0%
flops 25 x 32 x 25 2764800000 100.0% 0.0%
0.0%
flops 25 x 25 x 485 5703600000 100.0% 0.0%
0.0%
flops 25 x 25 x 486 5715360000 100.0% 0.0%
0.0%
flops inhomo. stacks 0 0.0% 0.0%
0.0%
flops total 14.639565E+09 100.0% 0.0%
0.0%
flops max/rank 14.639565E+09 100.0% 0.0%
0.0%
matmuls inhomo. stacks 0 0.0% 0.0%
0.0%
matmuls total 100400 100.0% 0.0%
0.0%
number of processed stacks 252 100.0% 0.0%
0.0%
average stack size 398.4 0.0
0.0
marketing flops 24.101331E+09
-------------------------------------------------------------------------------
# multiplications 18
max memory usage/rank 6.045164E+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]
5766
-------------------------------------------------------------------------------
-
-
- MESSAGE PASSING
PERFORMANCE -
-
-
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 20
MP_Bcast 1042 10339.
MP_Allreduce 369 76.
MP_Sync 4
MP_Alltoall 454 4340998.
MP_Wait 432
MP_ISend 72 17889.
MP_IRecv 72 17889.
MP_Memory 1416
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
-
-
- R E F E R E N C E
S -
-
-
-------------------------------------------------------------------------------
CP2K version 6.1, the CP2K developers group (2018).
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.
http://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.
http://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1),
15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
http://dx.doi.org/10.1002/wcms.1159
Grimme, S; Ehrlich, S; Goerigk, L.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional
theory.
http://dx.doi.org/10.1002/jcc.21759
Grimme, S; Antony, J; Ehrlich, S; Krieg, H.
JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
A consistent and accurate ab initio parametrization of density
functional dispersion correction (DFT-D) for the 94 elements H-Pu.
http://dx.doi.org/10.1063/1.3382344
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.
http://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.
http://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.
http://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.
http://dx.doi.org/10.1109/JPROC.2004.840301
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
http://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.
http://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.
http://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.
http://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 0.080 0.080 488.790
488.790
qs_forces 1 2.0 0.000 0.000 486.655
486.655
qs_energies 1 3.0 0.000 0.000 398.029
398.029
scf_env_do_scf 1 4.0 0.000 0.000 360.614
360.614
scf_env_do_scf_inner_loop 6 5.0 0.001 0.001 360.613
360.613
rebuild_ks_matrix 7 6.6 0.000 0.000 236.187
236.187
qs_ks_build_kohn_sham_matrix 7 7.6 0.001 0.001 236.187
236.187
qs_ks_update_qs_env 6 6.0 0.000 0.000 182.691
182.691
sum_up_and_integrate 7 8.6 0.138 0.138 162.464
162.464
integrate_v_rspace 14 9.6 155.037 155.037 162.327
162.327
qs_rho_update_rho 7 6.0 0.000 0.000 117.630
117.630
calculate_rho_elec 14 7.0 104.725 104.725 117.630
117.630
qs_vxc_create 7 8.6 0.000 0.000 69.231
69.231
xc_vxc_pw_create 7 9.6 1.328 1.328 69.231
69.231
qs_scf_new_mos 6 6.0 0.000 0.000 69.080
69.080
pw_transfer 256 10.3 0.017 0.017 64.427
64.427
eigensolver 12 7.0 0.001 0.001 64.240
64.240
fft_wrap_pw1pw2 242 11.3 0.002 0.002 64.140
64.140
fft_wrap_pw1pw2_250 158 12.3 4.420 4.420 62.342
62.342
qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 53.522
53.522
cp_fm_syevd 14 8.1 0.000 0.000 43.716
43.716
cp_fm_syevd_base 14 9.1 43.716 43.716 43.716
43.716
xc_rho_set_and_dset_create 7 10.6 0.954 0.954 42.051
42.051
fft3d_s 243 13.3 38.448 38.448 38.476
38.476
build_core_hamiltonian_matrix_ 1 3.0 0.000 0.000 35.104
35.104
xc_functional_eval 7 11.6 0.000 0.000 23.623
23.623
pbe_lsd_eval 7 12.6 23.623 23.623 23.623
23.623
init_scf_run 1 4.0 0.000 0.000 22.252
22.252
scf_env_initial_rho_setup 1 5.0 0.000 0.000 21.886
21.886
cp_fm_cholesky_restore 36 8.0 20.555 20.555 20.555
20.555
qs_energies_init_hamiltonians 1 4.0 0.000 0.000 14.316
14.316
build_core_hamiltonian_matrix 1 5.0 0.000 0.000 13.367
13.367
density_rs2pw 14 8.0 0.001 0.001 12.806
12.806
build_core_ppnl_forces 1 4.0 12.281 12.281 12.288
12.288
pw_gather_s 113 12.9 11.093 11.093 11.093
11.093
build_core_ppl_forces 1 4.0 10.259 10.259 10.266
10.266
pw_scatter_s 129 13.7 10.068 10.068 10.068
10.068
-------------------------------------------------------------------------------
The number of warnings for this run is : 0
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-07-10
09:36:14.694
***** ** *** *** ** PROGRAM RAN ON
nd01
** **** ****** PROGRAM RAN BY
jonny
***** ** ** ** ** PROGRAM PROCESS ID
17259
**** ** ******* ** PROGRAM STOPPED IN
/a/nd04/jonny/home/oh_radical_point_1
Il giorno lunedì 12 luglio 2021 alle 14:04:59 UTC+2 Jonathan Campeggio ha
scritto:
>
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