[CP2K-user] [CP2K:11393] Convergence difference with different number of pocessors for an input
Mohammad Shakiba
mshakiba.k... at gmail.com
Sun Mar 10 20:24:19 UTC 2019
Thanks for fixing the input problems. I changed the PSOLVER to MT and add
PERIODIC NONE in the CELL section. Its convergence was better when started
but does not change from 0.01 in further steps.
I tried that with a test input of cp2k in the 'test' folder
('/test/QS/benchmark/H2O-64.inp') with 32, 16 and 4 number of cores with
OMP_NUM_THREADS=1. The results are attached. The input with 32 number of
cores diverges and stops. With the other two also it does not converge for
the time I put them for a short run.
I have 88 CPU cores on one node. Do you think the problem is with
compiling? I used the method in
https://xconfigure.readthedocs.io/en/latest/cp2k/README/ with
source /opt/intel/compilers_and_libraries_2017.1.132/linux/bin/compilervars.sh intel64
and libxsmm-1.9 since I could not install that with
./install_cp2k_toolchain --with-gcc=install (there was gcc 4.4 installed on
the cluster but with ifort 17.0.1). I also used both cp2k 6.1 and cp2k 7.0
with 'psmp' and 'popt' versions but it did not change.
Besides all the problems above, I have one more question: does this happen
when we use a high number of processors with cp2k or with a higher the
number of processors we always get a better performance?
Thanks.
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DBCSR| Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 30000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2019-03-10 23:27:00.496
***** ** *** *** ** PROGRAM STARTED ON HPC-BAHONAR
** **** ****** PROGRAM STARTED BY 97425008
***** ** ** ** ** PROGRAM PROCESS ID 46180
**** ** ******* ** PROGRAM STARTED IN /home/97425008/CP2K-INPUTS/MOF-Water
CP2K| version string: CP2K version 6.1
CP2K| source code revision number: svn:18464
CP2K| cp2kflags: omp fftw3 parallel mpi3 scalapack smm_vec smm xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Sat Mar 9 09:30:13 +0330 2019
CP2K| Program compiled on HPC-BAHONAR
CP2K| Program compiled for Linux-x86-64-intelx
CP2K| Data directory path /home/97425008/cp2k-6.1/data
CP2K| Input file name /home/97425008/cp2k-6.1/tests/QS/benchmark/H2O-64.
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_BASIS_SETS
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-64
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
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 4
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 65854928 65854928 65854928 65854928
MEMORY| MemFree 16540328 16540328 16540824 16540452
MEMORY| Buffers 552880 552880 552880 552880
MEMORY| Cached 40418072 40418072 40418072 40418072
MEMORY| Slab 1688132 1688132 1688132 1688132
MEMORY| SReclaimable 1530376 1530376 1530376 1530376
MEMORY| MemLikelyFree 59041656 59041656 59042152 59041780
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: 2
- Atoms: 192
- Shell sets: 384
- Shells: 1152
- Primitive Cartesian functions: 1344
- Cartesian basis functions: 2688
- Spherical basis functions: 2560
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: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVE
MD| Number of Time Steps 10
MD| Time Step [fs] 0.50
MD| Temperature [K] 300.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 H2O-64-pos-1.xyz
MD| Velocities 1 H2O-64-vel-1.xyz
MD| Energies 1 H2O-64-1.ener
MD| Dump 20 H2O-64-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.174175353E+09 0.187507692E+09 0.199545123E+09
ROT| X -0.734964520 0.242599134 0.633224142
ROT| Y -0.044883650 0.914361712 -0.402402930
ROT| Z -0.676618513 -0.324173287 -0.661134682
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 192
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 573
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: -0.000000000000 -0.000000000000 -0.000000000000
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.4 0.28932689 -343.8856752126 -3.44E+02
2 OT SD 0.15E+00 2.9 33.83756002 35573.9846024150 3.59E+04
3 OT DIIS 0.15E+00 2.9 17.40684876 27294.8908370045 -8.28E+03
4 OT SD 0.15E+00 2.9 55.03506367 56015.9794115364 2.87E+04
5 OT SD 0.15E+00 2.9 21.51832639 25032.2055492260 -3.10E+04
6 OT SD 0.15E+00 2.9 8.79553206 18574.3778051525 -6.46E+03
7 OT DIIS 0.15E+00 3.0 15.77370128 18940.0496060415 3.66E+02
8 OT SD 0.15E+00 2.9 12.09765592 13437.1335844302 -5.50E+03
9 OT SD 0.15E+00 2.9 18.47810181 20567.3376681912 7.13E+03
10 OT DIIS 0.15E+00 2.9 6.63802458 12546.5111957275 -8.02E+03
11 OT DIIS 0.15E+00 2.9 14.69498937 17046.9883381130 4.50E+03
12 OT DIIS 0.15E+00 2.9 15.19530032 12354.9268551125 -4.69E+03
13 OT DIIS 0.15E+00 2.9 10.56069020 14530.3959929896 2.18E+03
14 OT DIIS 0.15E+00 2.9 6.65071139 12639.2896504234 -1.89E+03
15 OT DIIS 0.15E+00 2.9 7.88825403 12415.6639207768 -2.24E+02
16 OT DIIS 0.15E+00 2.9 6.56016404 11082.0522786315 -1.33E+03
17 OT DIIS 0.15E+00 2.9 5.90935997 11205.0713009852 1.23E+02
18 OT DIIS 0.15E+00 2.9 6.24557823 10395.1782241109 -8.10E+02
19 OT DIIS 0.15E+00 2.9 5.47718153 9594.6101700284 -8.01E+02
20 OT DIIS 0.15E+00 2.9 5.05883341 9687.0863430479 9.25E+01
21 OT DIIS 0.15E+00 2.9 5.23873305 8660.9648372835 -1.03E+03
22 OT DIIS 0.15E+00 2.9 5.63697062 9207.1950634291 5.46E+02
23 OT DIIS 0.15E+00 2.8 4.98331398 8175.1242526475 -1.03E+03
24 OT DIIS 0.15E+00 2.8 5.56368908 8683.9912066851 5.09E+02
25 OT DIIS 0.15E+00 2.9 4.95133354 8420.7166163216 -2.63E+02
26 OT DIIS 0.15E+00 2.8 5.12868076 8691.8364072452 2.71E+02
27 OT DIIS 0.15E+00 2.9 4.87473492 8049.3216368971 -6.43E+02
28 OT DIIS 0.15E+00 2.9 4.61621831 6896.6050137250 -1.15E+03
29 OT DIIS 0.15E+00 2.9 5.21382677 8103.7740042780 1.21E+03
30 OT DIIS 0.15E+00 2.9 4.77565957 8563.0239967947 4.59E+02
31 OT DIIS 0.15E+00 2.9 5.10065779 8163.2855771631 -4.00E+02
32 OT DIIS 0.15E+00 2.9 4.97470416 8101.6625484003 -6.16E+01
33 OT DIIS 0.15E+00 2.9 4.19471320 6749.5449851340 -1.35E+03
34 OT DIIS 0.15E+00 2.9 4.51384298 7292.3715403917 5.43E+02
35 OT DIIS 0.15E+00 2.9 4.79423507 7309.5431846647 1.72E+01
36 OT DIIS 0.15E+00 2.9 4.16690159 6996.2119898158 -3.13E+02
37 OT DIIS 0.15E+00 2.9 4.65344714 8030.7364158537 1.03E+03
38 OT DIIS 0.15E+00 2.9 4.18426207 6283.3853840019 -1.75E+03
39 OT DIIS 0.15E+00 2.9 4.27036922 6556.0878443525 2.73E+02
40 OT DIIS 0.15E+00 2.9 4.24099198 7384.1215635937 8.28E+02
41 OT DIIS 0.15E+00 2.9 3.68788582 5878.5921116668 -1.51E+03
42 OT DIIS 0.15E+00 2.9 4.38679563 6640.4067094939 7.62E+02
43 OT DIIS 0.15E+00 2.9 3.79728565 5475.3133509360 -1.17E+03
44 OT DIIS 0.15E+00 2.9 4.39586693 6063.4004861196 5.88E+02
45 OT DIIS 0.15E+00 2.9 3.49609146 5380.7034365413 -6.83E+02
46 OT DIIS 0.15E+00 2.9 3.58135429 5534.1284546605 1.53E+02
47 OT DIIS 0.15E+00 2.9 3.43616911 6124.2328228305 5.90E+02
48 OT DIIS 0.15E+00 2.9 3.29044901 5421.8563052840 -7.02E+02
49 OT DIIS 0.15E+00 2.9 2.83612491 5325.7988266205 -9.61E+01
50 OT DIIS 0.15E+00 2.9 3.75761711 5452.4449295317 1.27E+02
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: 1459.0580473987 1971.0580473987
Core density on regular grids: 512.0000000045 0.0000000045
Total charge density on r-space grids: 1971.0580474032
Total charge density g-space grids: 1971.0580474032
Overlap energy of the core charge distribution: 0.00000562599749
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 753.94371352976123
Hartree energy: 7507.19936264943226
Exchange-correlation energy: -3.39315733489972
Total energy: 5452.44492953174085
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 5225.110420948110004
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = 0.522511042095E+04
INITIAL KINETIC ENERGY[hartree] = 0.272187778755E+00
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.129095421321E+05
INITIAL CELL LNTHS[bohr] = 0.2345868E+02 0.2345868E+02 0.2345868E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.4 2.13741912 164.3536740287 1.64E+02
2 OT SD 0.15E+00 2.9 89.80044749 107895.2021551589 1.08E+05
3 OT SD 0.15E+00 2.9 54.15234157 162481.1734767738 5.46E+04
4 OT SD 0.15E+00 2.9 35.41622672 75135.1549339451 -8.73E+04
5 OT DIIS 0.15E+00 2.9 43.79304509 123570.8786818887 4.84E+04
6 OT DIIS 0.15E+00 3.0 71.63217185 122499.9117617389 -1.07E+03
7 OT SD 0.15E+00 2.9 76.13778336 62380.4751872429 -6.01E+04
8 OT SD 0.15E+00 2.9 51.21383067 130838.2675070553 6.85E+04
9 OT DIIS 0.15E+00 2.9 42.73450796 82665.4350963191 -4.82E+04
10 OT DIIS 0.15E+00 3.0 39.09588693 68036.3743521128 -1.46E+04
11 OT DIIS 0.15E+00 3.0 39.59865875 67195.0648208897 -8.41E+02
12 OT DIIS 0.15E+00 2.9 28.70793702 73773.9189706223 6.58E+03
13 OT DIIS 0.15E+00 2.9 36.60561400 67883.2044465257 -5.89E+03
14 OT DIIS 0.15E+00 2.9 27.95719974 67106.4107417427 -7.77E+02
15 OT DIIS 0.15E+00 3.0 30.31958492 71200.2248746507 4.09E+03
16 OT DIIS 0.15E+00 2.9 37.62226836 79782.5150804912 8.58E+03
17 OT DIIS 0.15E+00 2.9 29.82016640 61914.7548376739 -1.79E+04
18 OT DIIS 0.15E+00 2.9 34.21566506 70778.7852027405 8.86E+03
19 OT DIIS 0.15E+00 2.9 26.76988915 64100.7816250130 -6.68E+03
20 OT DIIS 0.15E+00 3.0 22.09408545 60941.5954812953 -3.16E+03
21 OT DIIS 0.15E+00 2.9 28.32236611 56726.6544578960 -4.21E+03
22 OT DIIS 0.15E+00 2.9 25.07159455 48920.0364354843 -7.81E+03
23 OT DIIS 0.15E+00 2.9 21.24554583 64934.5108199203 1.60E+04
24 OT DIIS 0.15E+00 2.9 25.50810610 51893.8344398266 -1.30E+04
25 OT DIIS 0.15E+00 2.9 26.46802447 53990.2675757271 2.10E+03
26 OT DIIS 0.15E+00 2.9 28.55414679 49558.6564192734 -4.43E+03
27 OT DIIS 0.15E+00 3.0 28.14681552 52813.9873342874 3.26E+03
28 OT DIIS 0.15E+00 2.9 18.92763173 50004.0387258066 -2.81E+03
29 OT DIIS 0.15E+00 2.9 23.37586335 40014.0681322431 -9.99E+03
30 OT DIIS 0.15E+00 3.0 19.96875130 54727.3934542154 1.47E+04
31 OT DIIS 0.15E+00 2.9 17.13188183 53352.2313709954 -1.38E+03
32 OT DIIS 0.15E+00 3.0 22.45218866 36867.9288452176 -1.65E+04
33 OT DIIS 0.15E+00 3.0 19.24318425 51262.8767773737 1.44E+04
34 OT DIIS 0.15E+00 2.9 22.61942668 45469.2343839499 -5.79E+03
35 OT DIIS 0.15E+00 2.9 24.72178543 42622.9569529996 -2.85E+03
36 OT DIIS 0.15E+00 2.9 20.82604429 44131.2169898929 1.51E+03
37 OT DIIS 0.15E+00 2.9 22.41869940 37355.7539169234 -6.78E+03
38 OT DIIS 0.15E+00 3.1 22.77437008 41698.4686433760 4.34E+03
39 OT DIIS 0.15E+00 2.9 19.52697081 48632.6265368112 6.93E+03
40 OT DIIS 0.15E+00 2.9 21.61574389 37504.4664626150 -1.11E+04
41 OT DIIS 0.15E+00 3.0 19.15382768 47017.3829994527 9.51E+03
42 OT DIIS 0.15E+00 2.9 15.13428731 34286.1418662149 -1.27E+04
43 OT DIIS 0.15E+00 2.9 16.57714677 44988.7417981760 1.07E+04
44 OT DIIS 0.15E+00 2.9 18.88574717 38938.3189568305 -6.05E+03
45 OT DIIS 0.15E+00 2.9 16.64075810 45108.1229957856 6.17E+03
46 OT DIIS 0.15E+00 3.0 21.34948676 39257.3472844327 -5.85E+03
47 OT DIIS 0.15E+00 2.9 23.01955613 43781.8419535170 4.52E+03
48 OT DIIS 0.15E+00 2.9 20.25734244 40706.6115758783 -3.08E+03
49 OT DIIS 0.15E+00 2.9 15.49644210 36927.6720116076 -3.78E+03
50 OT DIIS 0.15E+00 2.9 21.62839576 37340.0503230251 4.12E+02
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: 2056.9946973320 2568.9946973320
Core density on regular grids: 512.0000000055 0.0000000055
Total charge density on r-space grids: 2568.9946973375
Total charge density g-space grids: 2568.9946973375
Overlap energy of the core charge distribution: 0.38178234773650
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 616.19708416648245
Hartree energy: 39538.41943032377458
Exchange-correlation energy: -9.64297887437233
Total energy: 37340.05032302507607
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 40297.814686277619330
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 1
TIME [fs] = 0.500000
CONSERVED QUANTITY [hartree] = 0.417231224199E+11
INSTANTANEOUS AVERAGES
CPU TIME [s] = 301.18 301.18
ENERGY DRIFT PER ATOM [K] = 0.686203262580E+14 0.000000000000E+00
POTENTIAL ENERGY[hartree] = 0.402978146863E+05 0.402978146863E+05
KINETIC ENERGY [hartree] = 0.417230821221E+11 0.417230821221E+11
TEMPERATURE [K] = 45986357998400.406 45986357998400.406
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.3 3.27188961 551.5368931494 5.52E+02
2 OT DIIS 0.15E+00 2.9 149.17039866 228400.7953129382 2.28E+05
3 OT SD 0.15E+00 2.9 89.71139957 101013.8182153335 -1.27E+05
4 OT SD 0.15E+00 2.9 61.34048911 145126.4349163513 4.41E+04
5 OT DIIS 0.15E+00 2.9 43.06503160 104821.4869915992 -4.03E+04
6 OT SD 0.15E+00 3.0 93.05665429 147701.9323532065 4.29E+04
7 OT SD 0.15E+00 2.9 53.81629754 181491.5729102274 3.38E+04
8 OT DIIS 0.15E+00 2.9 32.46738160 111633.6838471689 -6.99E+04
9 OT DIIS 0.15E+00 2.9 37.36670356 87901.3720647582 -2.37E+04
10 OT DIIS 0.15E+00 2.9 29.16664206 93359.5312674352 5.46E+03
11 OT DIIS 0.15E+00 2.9 25.66642208 64724.4872734032 -2.86E+04
12 OT DIIS 0.15E+00 2.9 28.38499105 64441.5642900171 -2.83E+02
13 OT DIIS 0.15E+00 2.9 25.26464712 69743.4281061488 5.30E+03
-------------- next part --------------
DBCSR| Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 30000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2019-03-10 23:22:43.788
***** ** *** *** ** PROGRAM STARTED ON HPC-BAHONAR
** **** ****** PROGRAM STARTED BY 97425008
***** ** ** ** ** PROGRAM PROCESS ID 45945
**** ** ******* ** PROGRAM STARTED IN /home/97425008/CP2K-INPUTS/MOF-Water
CP2K| version string: CP2K version 6.1
CP2K| source code revision number: svn:18464
CP2K| cp2kflags: omp fftw3 parallel mpi3 scalapack smm_vec smm xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Sat Mar 9 09:30:13 +0330 2019
CP2K| Program compiled on HPC-BAHONAR
CP2K| Program compiled for Linux-x86-64-intelx
CP2K| Data directory path /home/97425008/cp2k-6.1/data
CP2K| Input file name /home/97425008/cp2k-6.1/tests/QS/benchmark/H2O-64.
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_BASIS_SETS
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-64
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
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 16
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 65854928 65854928 65854928 65854928
MEMORY| MemFree 16034300 16034300 16034300 16034300
MEMORY| Buffers 552760 552760 552760 552760
MEMORY| Cached 40399628 40399628 40399628 40399628
MEMORY| Slab 1684600 1684600 1684600 1684600
MEMORY| SReclaimable 1530476 1530476 1530476 1530476
MEMORY| MemLikelyFree 58517164 58517164 58517164 58517164
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: 2
- Atoms: 192
- Shell sets: 384
- Shells: 1152
- Primitive Cartesian functions: 1344
- Cartesian basis functions: 2688
- Spherical basis functions: 2560
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: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVE
MD| Number of Time Steps 10
MD| Time Step [fs] 0.50
MD| Temperature [K] 300.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 H2O-64-pos-1.xyz
MD| Velocities 1 H2O-64-vel-1.xyz
MD| Energies 1 H2O-64-1.ener
MD| Dump 20 H2O-64-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.174175353E+09 0.187507692E+09 0.199545123E+09
ROT| X -0.734964520 0.242599134 0.633224142
ROT| Y -0.044883650 0.914361712 -0.402402930
ROT| Z -0.676618513 -0.324173287 -0.661134682
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 192
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 573
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: -0.000000000000 -0.000000000000 -0.000000000000
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.0 0.22165518 -343.6886346642 -3.44E+02
2 OT SD 0.15E+00 1.0 18.51554214 32694.7388999689 3.30E+04
3 OT DIIS 0.15E+00 1.0 8.77709580 26402.5455544446 -6.29E+03
4 OT DIIS 0.15E+00 1.0 22.44147772 61528.8270589853 3.51E+04
5 OT DIIS 0.15E+00 1.0 15.77122181 41427.8950260548 -2.01E+04
6 OT DIIS 0.15E+00 1.0 14.26073225 32067.2557594540 -9.36E+03
7 OT DIIS 0.15E+00 1.0 16.37190151 28694.0548495751 -3.37E+03
8 OT DIIS 0.15E+00 1.0 14.21785926 24898.9824828772 -3.80E+03
9 OT DIIS 0.15E+00 1.0 6.74919260 23625.5022415542 -1.27E+03
10 OT DIIS 0.15E+00 1.0 5.20949580 16214.4168126578 -7.41E+03
11 OT DIIS 0.15E+00 1.0 4.99463581 16151.1922321937 -6.32E+01
12 OT DIIS 0.15E+00 1.0 4.61493739 15941.7627125695 -2.09E+02
13 OT DIIS 0.15E+00 1.1 4.83716643 16208.4520579209 2.67E+02
14 OT DIIS 0.15E+00 1.1 4.34434557 13881.6247109682 -2.33E+03
15 OT DIIS 0.15E+00 1.0 5.01580330 16118.5910211950 2.24E+03
16 OT DIIS 0.15E+00 1.0 4.23887840 14538.7032714643 -1.58E+03
17 OT DIIS 0.15E+00 1.0 3.88714871 11918.4632341973 -2.62E+03
18 OT DIIS 0.15E+00 1.1 4.01924663 12001.3714457471 8.29E+01
19 OT DIIS 0.15E+00 1.0 3.82606238 12120.4621855973 1.19E+02
20 OT DIIS 0.15E+00 1.0 3.00776483 10680.3092342162 -1.44E+03
21 OT DIIS 0.15E+00 1.0 3.24563705 11371.1115373966 6.91E+02
22 OT DIIS 0.15E+00 1.0 3.51654383 11434.0296413993 6.29E+01
23 OT DIIS 0.15E+00 1.0 2.73474225 9129.5625158379 -2.30E+03
24 OT DIIS 0.15E+00 1.0 3.47602271 9493.4573334494 3.64E+02
25 OT DIIS 0.15E+00 1.0 3.24733113 10462.5751848091 9.69E+02
26 OT DIIS 0.15E+00 1.0 3.50992966 11687.8291876206 1.23E+03
27 OT DIIS 0.15E+00 1.0 2.75503263 10298.6934882504 -1.39E+03
28 OT DIIS 0.15E+00 1.0 3.04750312 11046.7929313541 7.48E+02
29 OT DIIS 0.15E+00 1.0 2.91595526 8538.0733470778 -2.51E+03
30 OT DIIS 0.15E+00 1.0 2.59967750 7796.3222708868 -7.42E+02
31 OT DIIS 0.15E+00 1.0 3.09614741 9497.9072366266 1.70E+03
32 OT DIIS 0.15E+00 1.0 2.66342112 9221.7474561228 -2.76E+02
33 OT DIIS 0.15E+00 1.0 2.37712175 8109.8886716420 -1.11E+03
34 OT DIIS 0.15E+00 1.0 2.63560704 7851.9947571348 -2.58E+02
35 OT DIIS 0.15E+00 1.0 2.39520801 7964.3151234420 1.12E+02
36 OT DIIS 0.15E+00 1.0 2.31202656 8070.6199129850 1.06E+02
37 OT DIIS 0.15E+00 1.0 2.15979505 6811.4675500233 -1.26E+03
38 OT DIIS 0.15E+00 1.0 2.52011746 7852.0585300080 1.04E+03
39 OT DIIS 0.15E+00 1.0 2.00445242 6715.3209126380 -1.14E+03
40 OT DIIS 0.15E+00 1.0 2.26574996 7260.2070960744 5.45E+02
41 OT DIIS 0.15E+00 1.0 2.27866736 7046.5223427059 -2.14E+02
42 OT DIIS 0.15E+00 1.0 2.28518510 6892.2499036307 -1.54E+02
43 OT DIIS 0.15E+00 1.0 2.23271601 6522.3030142375 -3.70E+02
44 OT DIIS 0.15E+00 1.0 2.56648046 8040.0088598386 1.52E+03
45 OT DIIS 0.15E+00 1.0 1.94784438 6271.6258355457 -1.77E+03
46 OT DIIS 0.15E+00 1.0 1.99561221 6270.7229304776 -9.03E-01
47 OT DIIS 0.15E+00 1.0 2.29106864 7542.0645026903 1.27E+03
48 OT DIIS 0.15E+00 1.0 1.85908174 5593.0530233671 -1.95E+03
49 OT DIIS 0.15E+00 1.0 1.97683182 5521.3903848630 -7.17E+01
50 OT DIIS 0.15E+00 1.0 2.52579386 7245.6904611573 1.72E+03
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: 1882.8527541839 2394.8527541839
Core density on regular grids: 512.0000000045 0.0000000045
Total charge density on r-space grids: 2394.8527541884
Total charge density g-space grids: 2394.8527541884
Overlap energy of the core charge distribution: 0.00000562599749
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 934.01644850295020
Hartree energy: 9129.40996220274246
Exchange-correlation energy: -12.43096023580704
Total energy: 7245.69046115733363
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 6257.142342161791930
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = 0.625714234216E+04
INITIAL KINETIC ENERGY[hartree] = 0.272187778755E+00
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.129095421321E+05
INITIAL CELL LNTHS[bohr] = 0.2345868E+02 0.2345868E+02 0.2345868E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.0 1.13894687 69.0288005283 6.90E+01
2 OT DIIS 0.15E+00 1.0 67.15827074 83275.6547402125 8.32E+04
3 OT SD 0.15E+00 1.0 62.92536060 97590.3523417179 1.43E+04
4 OT DIIS 0.15E+00 1.0 45.02061928 90138.6225772573 -7.45E+03
5 OT DIIS 0.15E+00 1.0 53.33913644 67558.4753296791 -2.26E+04
6 OT SD 0.15E+00 1.0 84.16557726 58440.4779620565 -9.12E+03
7 OT SD 0.15E+00 1.0 79.53746823 155017.4866602464 9.66E+04
8 OT SD 0.15E+00 1.0 49.43789296 76027.4964260010 -7.90E+04
9 OT DIIS 0.15E+00 1.0 21.35211940 61023.1906512085 -1.50E+04
10 OT DIIS 0.15E+00 1.0 41.64416689 75224.2245342110 1.42E+04
11 OT DIIS 0.15E+00 1.0 14.02384940 40064.5639788144 -3.52E+04
12 OT DIIS 0.15E+00 1.0 32.68781805 57994.0797608189 1.79E+04
13 OT DIIS 0.15E+00 1.0 31.67847270 59423.2924666328 1.43E+03
14 OT DIIS 0.15E+00 1.0 34.80152710 58066.3644364521 -1.36E+03
15 OT DIIS 0.15E+00 1.0 20.50698570 40981.5543301307 -1.71E+04
16 OT DIIS 0.15E+00 1.0 37.66970272 71027.8241241803 3.00E+04
17 OT DIIS 0.15E+00 1.0 37.73360444 59023.5198961407 -1.20E+04
18 OT DIIS 0.15E+00 1.0 31.44552080 59140.6283321469 1.17E+02
19 OT DIIS 0.15E+00 1.0 30.93466237 43008.7111202888 -1.61E+04
20 OT DIIS 0.15E+00 1.0 31.77021640 43334.8188186497 3.26E+02
21 OT DIIS 0.15E+00 1.0 20.12592159 40068.3710074358 -3.27E+03
22 OT DIIS 0.15E+00 1.0 30.97326230 49663.3509326282 9.59E+03
23 OT DIIS 0.15E+00 1.0 18.92478704 47376.8497438182 -2.29E+03
24 OT DIIS 0.15E+00 1.0 14.28276060 46650.9852648103 -7.26E+02
25 OT DIIS 0.15E+00 1.0 14.78467423 35570.7597349018 -1.11E+04
26 OT DIIS 0.15E+00 1.0 19.87216975 52748.3905692321 1.72E+04
27 OT DIIS 0.15E+00 1.0 21.71824963 39260.8491026591 -1.35E+04
28 OT DIIS 0.15E+00 1.0 15.25734124 38667.6176114089 -5.93E+02
29 OT DIIS 0.15E+00 1.0 28.78007465 43671.0305575180 5.00E+03
30 OT DIIS 0.15E+00 1.1 11.82945125 33628.5526405676 -1.00E+04
31 OT DIIS 0.15E+00 1.0 25.26817366 39466.5372568896 5.84E+03
32 OT DIIS 0.15E+00 1.0 13.82118071 40901.3415676689 1.43E+03
33 OT DIIS 0.15E+00 1.0 10.15962231 25454.5599624452 -1.54E+04
34 OT DIIS 0.15E+00 1.0 29.29250552 68057.5635254136 4.26E+04
35 OT DIIS 0.15E+00 1.0 25.00202715 54523.2427384293 -1.35E+04
36 OT SD 0.15E+00 1.0 26.97247531 40817.9655590306 -1.37E+04
37 OT DIIS 0.15E+00 1.0 19.35529237 36773.5731923849 -4.04E+03
38 OT DIIS 0.15E+00 1.0 11.14026536 27746.4895462175 -9.03E+03
39 OT DIIS 0.15E+00 1.0 22.81233829 54299.9399139314 2.66E+04
40 OT DIIS 0.15E+00 1.0 12.73343130 26318.9636335788 -2.80E+04
41 OT DIIS 0.15E+00 1.0 24.41487603 35132.8704838409 8.81E+03
42 OT DIIS 0.15E+00 1.0 20.03336779 35227.2523012717 9.44E+01
43 OT DIIS 0.15E+00 1.0 9.64940793 28340.5305044807 -6.89E+03
44 OT SD 0.15E+00 1.1 42.20716505 60565.0437266774 3.22E+04
45 OT DIIS 0.15E+00 1.0 22.71282109 38855.7331037628 -2.17E+04
46 OT DIIS 0.15E+00 1.0 26.18245690 46362.5784317076 7.51E+03
47 OT DIIS 0.15E+00 1.0 26.10731064 49830.0863117670 3.47E+03
48 OT DIIS 0.15E+00 1.0 30.36778225 35758.9483646629 -1.41E+04
49 OT DIIS 0.15E+00 1.0 15.09288444 26306.0399964989 -9.45E+03
50 OT DIIS 0.15E+00 1.0 32.59900081 40107.0060847854 1.38E+04
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: 1799.6320961877 2311.6320961877
Core density on regular grids: 511.9999999973 -0.0000000027
Total charge density on r-space grids: 2311.6320961850
Total charge density g-space grids: 2311.6320961850
Overlap energy of the core charge distribution: 0.94389878963878
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 627.58092673942156
Hartree energy: 42436.65791654963687
Exchange-correlation energy: -152.87166235475343
Total energy: 40107.00608478539652
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 51713.185470420517959
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 1
TIME [fs] = 0.500000
CONSERVED QUANTITY [hartree] = 0.481393482016E+13
INSTANTANEOUS AVERAGES
CPU TIME [s] = 106.68 106.68
ENERGY DRIFT PER ATOM [K] = 0.791728422338E+16 0.000000000000E+00
POTENTIAL ENERGY[hartree] = 0.517131854704E+05 0.517131854704E+05
KINETIC ENERGY [hartree] = 0.481393476845E+13 0.481393476845E+13
TEMPERATURE [K] = 5305823932057727.000 5305823932057727.000
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.0 1.60172855 346.8803757014 3.47E+02
2 OT SD 0.15E+00 1.0 52.63595766 102391.2608566139 1.02E+05
3 OT DIIS 0.15E+00 1.1 33.67451937 100644.3856675459 -1.75E+03
4 OT DIIS 0.15E+00 1.0 64.05442358 136285.2887696677 3.56E+04
5 OT DIIS 0.15E+00 1.0 33.70194849 63700.5840535537 -7.26E+04
6 OT SD 0.15E+00 1.0 32.76022305 42927.9069898397 -2.08E+04
7 OT SD 0.15E+00 1.0 26.22030712 74899.0582154712 3.20E+04
8 OT DIIS 0.15E+00 1.1 20.15664530 61471.3688443183 -1.34E+04
9 OT DIIS 0.15E+00 1.0 25.19331777 48579.7041262201 -1.29E+04
10 OT DIIS 0.15E+00 1.0 20.53048137 54017.9002996410 5.44E+03
11 OT DIIS 0.15E+00 1.0 19.15854666 44389.1256899310 -9.63E+03
12 OT DIIS 0.15E+00 1.0 20.98039003 51800.0077805684 7.41E+03
13 OT DIIS 0.15E+00 1.0 20.71557876 43464.1006602883 -8.34E+03
14 OT DIIS 0.15E+00 1.0 21.77365454 56258.2522038467 1.28E+04
15 OT DIIS 0.15E+00 1.1 19.91227992 52610.9049786936 -3.65E+03
16 OT DIIS 0.15E+00 1.0 14.29339091 45683.3826822751 -6.93E+03
17 OT DIIS 0.15E+00 1.0 14.34441180 42667.2995099154 -3.02E+03
18 OT DIIS 0.15E+00 1.0 12.40273848 34102.9537858354 -8.56E+03
19 OT DIIS 0.15E+00 1.0 14.85426699 42501.3197722250 8.40E+03
20 OT DIIS 0.15E+00 1.0 14.20040951 36374.5131271406 -6.13E+03
21 OT DIIS 0.15E+00 1.0 11.75553780 48271.4722878882 1.19E+04
22 OT DIIS 0.15E+00 1.0 16.71781151 39968.5929393451 -8.30E+03
23 OT DIIS 0.15E+00 1.0 14.19018688 39811.5224728644 -1.57E+02
24 OT DIIS 0.15E+00 1.0 11.38901331 30081.5273633919 -9.73E+03
25 OT DIIS 0.15E+00 1.0 14.40303424 37410.4504264246 7.33E+03
26 OT DIIS 0.15E+00 1.0 9.05352185 22561.0156700754 -1.48E+04
27 OT DIIS 0.15E+00 1.1 14.14789140 38370.1461156219 1.58E+04
28 OT DIIS 0.15E+00 1.0 8.89677996 29901.9956428421 -8.47E+03
29 OT DIIS 0.15E+00 1.0 12.41081544 32823.5238427511 2.92E+03
30 OT DIIS 0.15E+00 1.0 9.63389205 33878.4773305154 1.05E+03
31 OT DIIS 0.15E+00 1.0 11.16623676 39142.5433561275 5.26E+03
32 OT DIIS 0.15E+00 1.0 8.80962163 29939.9755487167 -9.20E+03
33 OT DIIS 0.15E+00 1.0 8.47767538 28528.8182484137 -1.41E+03
34 OT DIIS 0.15E+00 1.0 10.85851041 33100.0124542788 4.57E+03
35 OT DIIS 0.15E+00 1.0 10.82340940 29516.3571436387 -3.58E+03
36 OT DIIS 0.15E+00 1.0 8.63244817 24483.5022918029 -5.03E+03
37 OT DIIS 0.15E+00 1.0 13.31390021 29536.7755867189 5.05E+03
38 OT DIIS 0.15E+00 1.0 12.13690637 29829.1814333627 2.92E+02
39 OT DIIS 0.15E+00 1.0 11.31954473 32525.2193794247 2.70E+03
40 OT DIIS 0.15E+00 1.0 11.85206261 30345.3762052235 -2.18E+03
41 OT DIIS 0.15E+00 1.0 13.42258958 30529.6432075976 1.84E+02
42 OT DIIS 0.15E+00 1.1 11.19002065 26895.8011042749 -3.63E+03
43 OT DIIS 0.15E+00 1.0 11.15933841 34480.7898060472 7.58E+03
44 OT DIIS 0.15E+00 1.0 6.35692878 21272.4087444479 -1.32E+04
45 OT DIIS 0.15E+00 1.0 10.62616431 34556.4106877770 1.33E+04
46 OT DIIS 0.15E+00 1.1 9.35573670 24041.3506875019 -1.05E+04
47 OT DIIS 0.15E+00 1.1 10.41807897 29536.2138221514 5.49E+03
48 OT DIIS 0.15E+00 1.0 8.54539948 24370.4896107717 -5.17E+03
49 OT DIIS 0.15E+00 1.0 7.60293837 23553.9967168071 -8.16E+02
50 OT DIIS 0.15E+00 1.0 7.35193312 27038.4858991666 3.48E+03
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: 1891.8911344834 2403.8911344834
Core density on regular grids: 512.0000000093 0.0000000093
Total charge density on r-space grids: 2403.8911344927
Total charge density g-space grids: 2403.8911344927
Overlap energy of the core charge distribution: 8.61246513911295
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 601.40860763436649
Hartree energy: 29328.83374197179364
Exchange-correlation energy: -95.06392064012233
Total energy: 27038.48589916660057
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 20205.701450840500911
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 2
TIME [fs] = 1.000000
CONSERVED QUANTITY [hartree] = 0.196673025006E+14
INSTANTANEOUS AVERAGES
CPU TIME [s] = 53.67 80.18
ENERGY DRIFT PER ATOM [K] = 0.323460183351E+17 0.161730091675E+17
POTENTIAL ENERGY[hartree] = 0.202057014508E+05 0.359594434606E+05
KINETIC ENERGY [hartree] = 0.196673024803E+14 0.122406186244E+14
TEMPERATURE [K] = ******************** ********************
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.0 1.35224238 334.0426981505 3.34E+02
2 OT DIIS 0.15E+00 1.0 42.30634218 100397.7683955711 1.00E+05
3 OT DIIS 0.15E+00 1.0 23.39086621 41673.1597701306 -5.87E+04
4 OT DIIS 0.15E+00 1.0 8.37164686 15979.8945076470 -2.57E+04
5 OT DIIS 0.15E+00 1.0 38.22915303 72762.2934445654 5.68E+04
6 OT DIIS 0.15E+00 1.0 35.28141085 71977.2625174652 -7.85E+02
7 OT DIIS 0.15E+00 1.0 30.33061598 51769.6680987448 -2.02E+04
8 OT DIIS 0.15E+00 1.0 31.96098566 57311.7793806862 5.54E+03
9 OT DIIS 0.15E+00 1.0 13.30715947 49492.0479575526 -7.82E+03
10 OT DIIS 0.15E+00 1.0 12.59413181 43215.0225421636 -6.28E+03
11 OT DIIS 0.15E+00 1.0 12.46991533 45578.4799309014 2.36E+03
12 OT DIIS 0.15E+00 1.0 10.34199122 43615.9016425836 -1.96E+03
13 OT DIIS 0.15E+00 1.0 9.04720193 36936.0313179613 -6.68E+03
14 OT DIIS 0.15E+00 1.0 9.36329653 38148.3736334883 1.21E+03
15 OT DIIS 0.15E+00 1.0 9.89870233 36024.1669564754 -2.12E+03
16 OT DIIS 0.15E+00 1.0 8.05730599 31447.4441851930 -4.58E+03
17 OT DIIS 0.15E+00 1.0 9.47228255 34842.1456973233 3.39E+03
18 OT DIIS 0.15E+00 1.0 8.12434113 30433.9891783828 -4.41E+03
19 OT DIIS 0.15E+00 1.0 9.24610861 34274.0793838372 3.84E+03
20 OT DIIS 0.15E+00 1.0 6.44033115 28977.5176888910 -5.30E+03
21 OT DIIS 0.15E+00 1.0 5.78864151 23327.5284198386 -5.65E+03
22 OT DIIS 0.15E+00 1.0 5.52864283 21704.3401739300 -1.62E+03
23 OT DIIS 0.15E+00 1.0 4.98813400 19203.3624485413 -2.50E+03
24 OT DIIS 0.15E+00 1.1 6.85749067 21752.7256586633 2.55E+03
25 OT DIIS 0.15E+00 1.0 7.36454132 20422.0987319626 -1.33E+03
26 OT DIIS 0.15E+00 1.0 5.14493554 21899.2682541091 1.48E+03
27 OT DIIS 0.15E+00 1.0 6.01208333 20529.1239203865 -1.37E+03
28 OT DIIS 0.15E+00 1.0 7.60063857 24296.2096317428 3.77E+03
29 OT DIIS 0.15E+00 1.0 3.83675119 18203.4875520190 -6.09E+03
30 OT DIIS 0.15E+00 1.0 3.75711077 16636.0850339880 -1.57E+03
31 OT DIIS 0.15E+00 1.0 6.08920428 22743.9290144137 6.11E+03
32 OT DIIS 0.15E+00 1.0 4.23577293 17191.5644834267 -5.55E+03
33 OT DIIS 0.15E+00 1.1 2.88963610 15305.3636804703 -1.89E+03
34 OT DIIS 0.15E+00 1.1 8.80485024 24223.0180382030 8.92E+03
35 OT DIIS 0.15E+00 1.0 3.74546058 16073.6971090484 -8.15E+03
36 OT DIIS 0.15E+00 1.0 9.34299945 26751.2897172017 1.07E+04
37 OT DIIS 0.15E+00 1.0 6.76899113 19310.3207708752 -7.44E+03
38 OT DIIS 0.15E+00 1.0 4.73461119 16194.8274326298 -3.12E+03
39 OT DIIS 0.15E+00 1.0 3.33070183 15103.3465178810 -1.09E+03
40 OT DIIS 0.15E+00 1.0 8.37599828 26466.1931357365 1.14E+04
41 OT DIIS 0.15E+00 1.0 2.43954656 14093.6075965381 -1.24E+04
42 OT DIIS 0.15E+00 1.0 3.04362476 13840.8757911433 -2.53E+02
43 OT DIIS 0.15E+00 1.0 6.11165873 16276.4469475734 2.44E+03
44 OT DIIS 0.15E+00 1.0 6.30954037 13897.9337300210 -2.38E+03
45 OT DIIS 0.15E+00 1.0 4.37782739 13392.7005420468 -5.05E+02
46 OT DIIS 0.15E+00 1.0 2.80399785 12682.0068150212 -7.11E+02
47 OT DIIS 0.15E+00 1.0 3.51529990 13547.7463692753 8.66E+02
48 OT DIIS 0.15E+00 1.0 2.81693214 12378.3278205503 -1.17E+03
49 OT DIIS 0.15E+00 1.0 5.34268345 19761.2325959038 7.38E+03
50 OT DIIS 0.15E+00 1.0 2.59661411 11303.1438944072 -8.46E+03
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: 1624.4979070276 2136.4979070276
Core density on regular grids: 511.9999999993 -0.0000000007
Total charge density on r-space grids: 2136.4979070269
Total charge density g-space grids: 2136.4979070269
Overlap energy of the core charge distribution: 0.34431580209685
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 529.48367890988538
Hartree energy: 13593.05023951938892
Exchange-correlation energy: -14.42934488559926
Total energy: 11303.14389440722334
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): 10882.269949266586991
*******************************************************************************
ENSEMBLE TYPE = NVE
STEP NUMBER = 3
TIME [fs] = 1.500000
CONSERVED QUANTITY [hartree] = 0.209845702104E+14
INSTANTANEOUS AVERAGES
CPU TIME [s] = 54.05 71.47
ENERGY DRIFT PER ATOM [K] = 0.345124753520E+17 0.222861645624E+17
POTENTIAL ENERGY[hartree] = 0.108822699493E+05 0.276003856235E+05
KINETIC ENERGY [hartree] = 0.209845701995E+14 0.151552691494E+14
TEMPERATURE [K] = ******************** ********************
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: PS Nth order
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.0 1.88553825 484.5718737735 4.85E+02
2 OT DIIS 0.15E+00 1.1 113.21091463 219544.3700777617 2.19E+05
3 OT DIIS 0.15E+00 1.0 78.06156746 119385.0626760929 -1.00E+05
4 OT SD 0.15E+00 1.0 35.09107827 61356.7743038712 -5.80E+04
5 OT DIIS 0.15E+00 1.0 70.64140380 126589.8332578618 6.52E+04
6 OT DIIS 0.15E+00 1.0 93.13655346 115830.4782994910 -1.08E+04
7 OT DIIS 0.15E+00 1.0 64.87157654 91965.3537980884 -2.39E+04
8 OT DIIS 0.15E+00 1.0 39.96032265 59229.4724362606 -3.27E+04
9 OT DIIS 0.15E+00 1.0 42.93678741 104951.4091692099 4.57E+04
10 OT DIIS 0.15E+00 1.0 35.00535731 98573.3846336761 -6.38E+03
11 OT DIIS 0.15E+00 1.0 40.98273814 121495.1002529836 2.29E+04
12 OT DIIS 0.15E+00 1.0 31.94613910 92911.0948602152 -2.86E+04
13 OT DIIS 0.15E+00 1.0 19.22867893 60458.7152114231 -3.25E+04
14 OT DIIS 0.15E+00 1.0 20.86701206 74163.2539446279 1.37E+04
15 OT DIIS 0.15E+00 1.0 17.61499733 74806.6798570240 6.43E+02
16 OT DIIS 0.15E+00 1.0 16.79658048 63578.7485668522 -1.12E+04
17 OT DIIS 0.15E+00 1.0 16.17924917 60875.2143402075 -2.70E+03
18 OT DIIS 0.15E+00 1.0 21.60823585 65284.4375253811 4.41E+03
19 OT DIIS 0.15E+00 1.0 13.63690692 47354.2023241888 -1.79E+04
20 OT DIIS 0.15E+00 1.0 12.45665158 41243.7301687795 -6.11E+03
21 OT DIIS 0.15E+00 1.0 13.80728631 41774.7239066602 5.31E+02
22 OT DIIS 0.15E+00 1.0 9.83196464 37231.4190585080 -4.54E+03
23 OT DIIS 0.15E+00 1.0 16.75668412 46253.1543779665 9.02E+03
24 OT DIIS 0.15E+00 1.0 15.31558107 38378.5540073393 -7.87E+03
25 OT DIIS 0.15E+00 1.0 13.09689267 36831.7055109199 -1.55E+03
26 OT DIIS 0.15E+00 1.0 10.60509430 37422.0089655122 5.90E+02
27 OT DIIS 0.15E+00 1.0 19.07355034 44419.9042201986 7.00E+03
28 OT DIIS 0.15E+00 1.0 9.10463251 27254.4454312504 -1.72E+04
29 OT DIIS 0.15E+00 1.0 12.22716718 31292.6731428014 4.04E+03
-------------- next part --------------
DBCSR| Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 30000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2019-03-10 23:21:11.543
***** ** *** *** ** PROGRAM STARTED ON HPC-BAHONAR
** **** ****** PROGRAM STARTED BY 97425008
***** ** ** ** ** PROGRAM PROCESS ID 45837
**** ** ******* ** PROGRAM STARTED IN /home/97425008/CP2K-INPUTS/MOF-Water
CP2K| version string: CP2K version 6.1
CP2K| source code revision number: svn:18464
CP2K| cp2kflags: omp fftw3 parallel mpi3 scalapack smm_vec smm xsmm mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Sat Mar 9 09:30:13 +0330 2019
CP2K| Program compiled on HPC-BAHONAR
CP2K| Program compiled for Linux-x86-64-intelx
CP2K| Data directory path /home/97425008/cp2k-6.1/data
CP2K| Input file name /home/97425008/cp2k-6.1/tests/QS/benchmark/H2O-64.
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_BASIS_SETS
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-64
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
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 32
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 65854928 65854928 65854928 65854928
MEMORY| MemFree 15453948 15453948 15453948 15453948
MEMORY| Buffers 552680 552680 552680 552680
MEMORY| Cached 40245472 40245472 40245472 40245472
MEMORY| Slab 1683428 1683428 1683428 1683428
MEMORY| SReclaimable 1530456 1530456 1530456 1530456
MEMORY| MemLikelyFree 57782556 57782556 57782556 57782556
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: 2
- Atoms: 192
- Shell sets: 384
- Shells: 1152
- Primitive Cartesian functions: 1344
- Cartesian basis functions: 2688
- Spherical basis functions: 2560
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: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVE
MD| Number of Time Steps 10
MD| Time Step [fs] 0.50
MD| Temperature [K] 300.00
MD| Temperature tolerance [K] 0.00
MD| Print MD information every 1 step(s)
MD| File type Print frequency[steps] File names
MD| Coordinates 1 H2O-64-pos-1.xyz
MD| Velocities 1 H2O-64-vel-1.xyz
MD| Energies 1 H2O-64-1.ener
MD| Dump 20 H2O-64-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.174175353E+09 0.187507692E+09 0.199545123E+09
ROT| X -0.734964520 0.242599134 0.633224142
ROT| Y -0.044883650 0.914361712 -0.402402930
ROT| Z -0.676618513 -0.324173287 -0.661134682
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 192
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 573
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
************************** Velocities initialization **************************
Initial Temperature 300.00 K
COM velocity: -0.000000000000 -0.000000000000 -0.000000000000
*******************************************************************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.1 336.49379931 ******************** 1.28E+11
2 OT DIIS 0.15E+00 1.2 129.78303096 ******************** -1.25E+11
3 OT DIIS 0.15E+00 1.1 906.84383674 ******************** 1.48E+10
4 OT DIIS 0.15E+00 1.1 16079.20927060 ******************** 2.47E+12
5 OT DIIS 0.15E+00 1.1 3.3590E+05 ******************** 9.07E+14
6 OT DIIS 0.15E+00 1.1 8.9092E+06 ******************** 5.13E+17
7 OT SD 0.15E+00 1.2 2.0275E+08 ******************** 3.30E+20
8 OT DIIS 0.15E+00 1.1 3.8097E+09 ******************** 2.20E+23
9 OT DIIS 0.15E+00 1.1 1.3565E+11 ******************** 1.48E+26
10 OT SD 0.15E+00 1.1 1.7900E+12 ******************** 1.01E+29
11 OT SD 0.15E+00 1.2 4.9778E+13 ******************** 6.90E+31
12 OT DIIS 0.15E+00 1.1 8.1260E+14 ******************** 4.75E+34
13 OT DIIS 0.15E+00 1.1 3.8112E+16 ******************** 3.28E+37
14 OT SD 0.15E+00 1.2 1.3155E+18 ******************** 2.28E+40
15 OT SD 0.15E+00 1.1 1.3686E+19 ******************** 1.59E+43
16 OT SD 0.15E+00 1.2 2.8970E+20 ******************** 1.11E+46
17 OT DIIS 0.15E+00 1.2 6.3204E+21 ******************** 7.76E+48
18 OT SD 0.15E+00 1.1 2.9246E+23 ******************** 5.45E+51
19 OT SD 0.15E+00 1.1 5.3564E+24 ******************** 3.83E+54
20 OT SD 0.15E+00 1.2 1.1713E+26 ******************** 2.70E+57
21 OT DIIS 0.15E+00 1.1 2.6282E+27 ******************** 1.90E+60
22 OT DIIS 0.15E+00 1.1 1.0413E+29 ******************** 1.34E+63
23 OT SD 0.15E+00 1.2 2.2580E+30 ******************** 9.47E+65
24 OT DIIS 0.15E+00 1.1 4.8864E+31 ******************** 6.69E+68
25 OT DIIS 0.15E+00 1.1 2.1214E+33 ******************** 4.73E+71
26 OT SD 0.15E+00 1.1 4.2531E+34 ******************** 3.35E+74
27 OT DIIS 0.15E+00 1.1 1.0445E+36 ******************** 2.37E+77
28 OT DIIS 0.15E+00 1.1 2.5353E+37 ******************** 1.68E+80
29 OT SD 0.15E+00 1.2 7.9624E+38 ******************** 1.19E+83
30 OT DIIS 0.15E+00 1.1 1.7435E+40 ******************** 8.43E+85
31 OT SD 0.15E+00 1.1 4.5876E+41 ******************** 5.97E+88
32 OT SD 0.15E+00 1.1 1.1716E+43 ******************** 4.23E+91
33 OT DIIS 0.15E+00 1.1 3.1480E+44 ******************** 3.00E+94
34 OT SD 0.15E+00 1.1 9.8953E+45 ******************** 2.13E+97
35 OT SD 0.15E+00 1.2 2.4739E+47 ******************** 1.51+100
36 OT SD 0.15E+00 1.2 6.5759E+48 ******************** 1.07+103
37 OT DIIS 0.15E+00 1.1 1.5156E+50 ******************** 7.58+105
38 OT SD 0.15E+00 1.1 3.9369E+51 ******************** 5.37+108
39 OT SD 0.15E+00 1.1 1.1628E+53 ******************** 3.81+111
40 OT SD 0.15E+00 1.2 3.1613E+54 ******************** 2.70+114
41 OT SD 0.15E+00 1.1 7.9345E+55 ******************** 1.92+117
42 OT DIIS 0.15E+00 1.2 1.9906E+57 ******************** 1.36+120
43 OT DIIS 0.15E+00 1.1 5.2970E+58 ******************** 9.64+122
44 OT SD 0.15E+00 1.2 1.5665E+60 ******************** 6.84+125
45 OT SD 0.15E+00 1.2 3.8300E+61 ******************** 4.85+128
46 OT SD 0.15E+00 1.1 1.0142E+63 ******************** 3.44+131
47 OT SD 0.15E+00 1.1 2.8306E+64 ******************** 2.44+134
48 OT DIIS 0.15E+00 1.1 7.7406E+65 ******************** 1.73+137
49 OT DIIS 0.15E+00 1.1 1.8329E+67 ******************** 1.23+140
50 OT SD 0.15E+00 1.1 5.2786E+68 ******************** 8.70+142
Leaving inner SCF loop after reaching 50 steps.
Electronic density on regular grids: ****************************************
Core density on regular grids: 512.0000000045 0.0000000045
Total charge density on r-space grids:********************
Total charge density g-space grids: ********************
Overlap energy of the core charge distribution: 0.00000562599749
Self energy of the core charge distribution: -2805.30499493854950
Core Hamiltonian energy: 620.57705833189038
Hartree energy: *************************
Exchange-correlation energy: *************************
Total energy: *************************
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): **************************
MD_ENERGIES| Initialization proceeding
******************************** GO CP2K GO! **********************************
INITIAL POTENTIAL ENERGY[hartree] = 0.618269355934+146
INITIAL KINETIC ENERGY[hartree] = 0.272187778755E+00
INITIAL TEMPERATURE[K] = 300.000
INITIAL VOLUME[bohr^3] = 0.129095421321E+05
INITIAL CELL LNTHS[bohr] = 0.2345868E+02 0.2345868E+02 0.2345868E+02
INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02
******************************** GO CP2K GO! **********************************
Number of electrons: 512
Number of occupied orbitals: 256
Number of molecular orbitals: 256
Number of orbital functions: 2560
Number of independent orbital functions: 2560
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decompose failed: the matrix is not positive definite or *
* | ill-conditioned. *
* O/| *
* /| | *
* / \ fm/cp_fm_cholesky.F:94 *
*******************************************************************************
===== Routine Calling Stack =====
11 cp_fm_cholesky_decompose
10 make_basis_sm
9 reorthogonalize_vectors
8 wfi_extrapolate
7 scf_env_initial_rho_setup
6 init_scf_run
5 qs_energies
4 qs_forces
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
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