[CP2K-user] [CP2K:11393] Convergence difference with different number of pocessors for an input
Mohammad Shakiba
mshakiba.k... at gmail.com
Fri Mar 8 21:19:38 UTC 2019
Dear Matthias Krack,
As you said I added OMP_NUM_THREADS to mpirun as follows:
'mpirun -np 16 -genv OMP_NUM_THREADS 1'
I did that for one thread for different number of processors 4, 16 and 32.
For 32 it could not perform even one OT after half an hour. The outputs of
the three runs done for some minutes are attached. Also, I found that the
version of CP2K is 7. Should I use another version?
On Friday, March 8, 2019 at 10:47:01 PM UTC+3:30, Matthias Krack wrote:
>
> Hi ?
>
>
>
> The extension “.psmp” implies that you are using an MPI and OpenMP
> parallel cp2k executable. Did you define the number of OpenMP threads at
> runtime, e.g. by setting the environment variable OMP_NUM_THREADS? OpenMP
> usually behaves greedy, if you do not specify the number of threads, i.e.
> it might create for each MPI process a number OpenMP threads equivalent to
> the number of available CPU cores, which will easily overload your compute
> node. This could explain the weird timings, but there might be other
> reasons as well. You will have to provide a corresponding output file, if
> you want to have better guesses as an answer.
>
>
>
> Matthias
>
>
>
> *From:* cp... at googlegroups.com <javascript:> <cp... at googlegroups.com
> <javascript:>> *On Behalf Of *Mohammad Shakiba
> *Sent:* Freitag, 8. März 2019 19:43
> *To:* cp2k <cp... at googlegroups.com <javascript:>>
> *Subject:* [CP2K:11393] Convergence difference with different number of
> pocessors for an input
>
>
>
> Hello everyone,
>
>
>
> I was using CP2K 6.1.0, compiled with intel 17 and 'psmp' version, for ab
> initio molecular dynamics. My system contains 87 atoms containing Al, O, C
> and H (an MOF). I had two major questions, please help me to find their
> answers.
>
>
>
> 1- When I use 16 number of processors, it takes 2.5 seconds for each OT
> calculation and when I use 4 processors it takes 2.9 seconds to update OT.
> When I put the number of processors to 20 it takes 270 seconds (about 5
> minutes), put it for 40 it takes 140 seconds and if I put it for 12
> processors it takes more than a minute for each update. My question here is
> just WHY? the following questions are:
>
> Is there an optimum number of processors? How can I define that? When
> should we use a high number of processors? I have used command 'mpirun -np
> $nprocessors cp2k.psmp -i $input -o $output'.
>
>
>
> 2- I used 16 number of processors and 4 number of processors. For 'mpirun
> -np 16', it does not converge but for 'mpirun -np 4' it converges slightly
> to the target convergence. I have changed the following commands but the
> convergence for 16 number of processors did not change. Can you explain
> why? What would be the solution to obtain convergence for 16 number of
> processors?
>
>
>
> Thanks in advance.
>
>
>
> I summarize the commands in the attached input file:
>
>
>
> RUN_TYPE MD
>
>
>
> !FORCE_EVAL
>
> METHOD Quickstep
>
>
>
> !QS
>
> METHOD GPW
>
>
>
> EXTRAPOLATION ASPC
>
>
>
> PERIODIC NONE
>
>
>
> PSOLVER MULTIPOLE
>
>
>
> SCF_GUESS ATOMIC
>
>
>
> EPS_SCF 1.0E-6
>
>
>
> PRECONDITIONER FULL_SINGLE_INVERSE ! I also used FULL_ALL
>
>
>
> MINIMIZER DIIS ! I also used CG but it converges very slightly and
> sometimes there is no change in the convergence
>
>
>
> OPTIMIZER BFGS
>
>
>
> ENSEMBLE NVT
>
>
>
> TYPE NOSE
>
>
>
>
>
> --
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> To unsubscribe from this group and stop receiving emails from it, send an
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> To post to this group, send email to cp... at googlegroups.com <javascript:>.
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> For more options, visit https://groups.google.com/d/optout.
>
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DBCSR| CPU 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| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2019-03-09 04:15:00.741
***** ** *** *** ** PROGRAM STARTED ON hpc11
** **** ****** PROGRAM STARTED BY 97425008
***** ** ** ** ** PROGRAM PROCESS ID 49509
**** ** ******* ** PROGRAM STARTED IN /home/97425008/CP2K-INPUTS/MOF-Water
CP2K| version string: CP2K version 7.0 (Development Version)
CP2K| source code revision number: git:c32f131
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 Thu Mar 7 10:34:55 +0330 2019
CP2K| Program compiled on HPC-BAHONAR
CP2K| Program compiled for Linux-x86-64-intelx
CP2K| Data directory path /home/97425008/cp2k/data
CP2K| Input file name MOF-Water.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name MOF-Water1.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name MOF-Water
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| MPI I/O enabled T
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 E5-2695 v4 @ 2.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 132046492 132046492 132046492 132046492
MEMORY| MemFree 57185064 57185064 57187112 57186600
MEMORY| Buffers 25912 25912 25912 25912
MEMORY| Cached 3949516 3949516 3949516 3949516
MEMORY| Slab 528360 528360 528360 528360
MEMORY| SReclaimable 322280 322280 322280 322280
MEMORY| MemLikelyFree 61482772 61482772 61484820 61484308
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: 4
- Atoms: 87
- Shell sets: 87
- Shells: 403
- Primitive Cartesian functions: 521
- Cartesian basis functions: 1074
- Spherical basis functions: 1003
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 600
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
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 10
No outer loop optimization
step_size 5.00E-01
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVT
MD| Number of Time Steps 1000
MD| Time Step [fs] 2.00
MD| Temperature [K] 298.00
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 MOF-Water-pos-1.xyz
MD| Velocities 1 MOF-Water-vel-1.xyz
MD| Energies 1 MOF-Water-1.ener
MD| Dump 1 MOF-Water-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.118545532E+09 0.215762861E+09 0.301930772E+09
ROT| X -0.001471006 -0.383196462 -0.923665690
ROT| Y 0.999993113 -0.003710928 -0.000053030
ROT| Z -0.003407336 -0.923659407 0.383199282
ROT| Number of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 87
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 258
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
THERMOSTAT| Thermostat Info for PARTICLES
THERMOSTAT| Type of thermostat Nose-Hoover-Chains
THERMOSTAT| Nose-Hoover-Chain length 3
THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 1000.00
THERMOSTAT| Order of Yoshida integrator 3
THERMOSTAT| Number of multiple time steps 2
THERMOSTAT| Initial Potential Energy 0.000000
THERMOSTAT| Initial Kinetic Energy 0.000472
THERMOSTAT| End of Thermostat Info for PARTICLES
************************** Velocities initialization **************************
Initial Temperature 298.00 K
COM velocity: -0.000000000000 -0.000000000000 -0.000000000000
*******************************************************************************
Number of electrons: 348
Number of occupied orbitals: 174
Number of molecular orbitals: 174
Number of orbital functions: 1003
Number of independent orbital functions: 1003
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_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 3094.0038657553
1 OT DIIS 0.80E-01 8.3 0.85134981 1956.7237463671 1.96E+03
Decoupling Energy: 6799.9393811847
2 OT DIIS 0.80E-01 8.4 3.21035521 5761.7962199308 3.81E+03
Decoupling Energy: 3663.9352194316
3 OT DIIS 0.80E-01 8.8 2.19030468 2812.5929309557 -2.95E+03
Decoupling Energy: 3102.0561786700
4 OT DIIS 0.80E-01 8.0 1.86371105 2227.2016569312 -5.85E+02
Decoupling Energy: 2646.8083348954
5 OT DIIS 0.80E-01 9.8 1.74418630 1840.7007739575 -3.87E+02
Decoupling Energy: 1553.3153404230
6 OT DIIS 0.80E-01 9.2 1.07377137 547.8822641587 -1.29E+03
Decoupling Energy: 2081.4773293794
7 OT DIIS 0.80E-01 9.3 1.52751033 1144.9874446305 5.97E+02
Decoupling Energy: 1807.9738614658
8 OT DIIS 0.80E-01 9.6 1.06595594 806.9314435051 -3.38E+02
Decoupling Energy: 1818.2969855033
9 OT DIIS 0.80E-01 8.1 1.18429827 865.7406116348 5.88E+01
Decoupling Energy: 1425.2495215998
10 OT DIIS 0.80E-01 7.0 0.84075348 348.3965517294 -5.17E+02
Decoupling Energy: 1323.4829901171
11 OT DIIS 0.80E-01 6.7 0.81014576 219.4412845911 -1.29E+02
Decoupling Energy: 1198.3103269577
12 OT DIIS 0.80E-01 6.7 0.72355323 65.1411301315 -1.54E+02
Decoupling Energy: 1131.6791067792
13 OT DIIS 0.80E-01 6.7 0.62891620 -36.7403225314 -1.02E+02
Decoupling Energy: 1043.1247737808
14 OT DIIS 0.80E-01 6.8 0.51560808 -147.0421985660 -1.10E+02
Decoupling Energy: 1018.8867706738
15 OT DIIS 0.80E-01 6.9 0.45446768 -186.1748946717 -3.91E+01
Decoupling Energy: 1015.4632588502
16 OT DIIS 0.80E-01 6.8 0.47536781 -177.0400944037 9.13E+00
Decoupling Energy: 945.2596992846
17 OT DIIS 0.80E-01 6.7 0.31908151 -277.2536174023 -1.00E+02
Decoupling Energy: 968.1856171800
18 OT DIIS 0.80E-01 6.7 0.41208358 -248.3065934208 2.89E+01
Decoupling Energy: 920.5280209516
19 OT DIIS 0.80E-01 6.7 0.29297394 -308.9165572783 -6.06E+01
Decoupling Energy: 886.2920588309
20 OT DIIS 0.80E-01 6.8 0.17777752 -355.9649755472 -4.70E+01
Decoupling Energy: 875.2970704753
21 OT DIIS 0.80E-01 6.9 0.16405064 -372.1727412698 -1.62E+01
Decoupling Energy: 864.3132101088
22 OT DIIS 0.80E-01 6.7 0.13145502 -388.1639125835 -1.60E+01
Decoupling Energy: 857.3874806808
23 OT DIIS 0.80E-01 6.7 0.12036973 -398.1176859982 -9.95E+00
Decoupling Energy: 852.4800096926
24 OT DIIS 0.80E-01 6.7 0.13924902 -406.4362210221 -8.32E+00
Decoupling Energy: 846.0855724051
25 OT DIIS 0.80E-01 6.8 0.11370768 -416.1225916766 -9.69E+00
Decoupling Energy: 839.7448800011
26 OT DIIS 0.80E-01 6.9 0.07470715 -424.4148364613 -8.29E+00
Decoupling Energy: 833.6430181707
27 OT DIIS 0.80E-01 6.9 0.08835427 -433.3466373219 -8.93E+00
Decoupling Energy: 829.4477074324
28 OT DIIS 0.80E-01 6.7 0.07480144 -440.1797684562 -6.83E+00
Decoupling Energy: 824.9567748048
29 OT DIIS 0.80E-01 6.7 0.06713706 -446.8638371001 -6.68E+00
Decoupling Energy: 821.4847198359
30 OT DIIS 0.80E-01 6.8 0.06664121 -451.7317957306 -4.87E+00
Decoupling Energy: 817.6328815548
31 OT DIIS 0.80E-01 6.8 0.06402273 -457.4107468112 -5.68E+00
Decoupling Energy: 812.7073121447
32 OT DIIS 0.80E-01 6.9 0.05924575 -464.7538136453 -7.34E+00
Decoupling Energy: 810.0827721643
33 OT DIIS 0.80E-01 6.7 0.06187625 -468.6104105236 -3.86E+00
Decoupling Energy: 807.7978042116
34 OT DIIS 0.80E-01 6.7 0.05435014 -472.1554467376 -3.55E+00
Decoupling Energy: 802.8868470817
35 OT DIIS 0.80E-01 6.7 0.05365016 -479.1682668873 -7.01E+00
Decoupling Energy: 801.0343590317
36 OT DIIS 0.80E-01 6.8 0.05553548 -481.7869080630 -2.62E+00
Decoupling Energy: 798.0019219508
37 OT DIIS 0.80E-01 6.9 0.05249309 -486.2453190453 -4.46E+00
Decoupling Energy: 795.8145464365
38 OT DIIS 0.80E-01 6.8 0.04990093 -489.4459233142 -3.20E+00
Decoupling Energy: 793.4260383519
39 OT DIIS 0.80E-01 6.8 0.04824875 -492.9812113950 -3.54E+00
Decoupling Energy: 790.0928796266
40 OT DIIS 0.80E-01 6.7 0.04138803 -497.8687286044 -4.89E+00
Decoupling Energy: 788.2469875973
41 OT DIIS 0.80E-01 6.7 0.04305359 -500.5442678712 -2.68E+00
Decoupling Energy: 786.4743478348
42 OT DIIS 0.80E-01 6.8 0.04222385 -503.0469751961 -2.50E+00
Decoupling Energy: 783.0873612255
43 OT DIIS 0.80E-01 6.8 0.03671483 -507.8861005915 -4.84E+00
Decoupling Energy: 781.3099717589
44 OT DIIS 0.80E-01 6.7 0.03980191 -510.3969635463 -2.51E+00
Decoupling Energy: 779.0500781874
45 OT DIIS 0.80E-01 6.8 0.03918228 -513.6091358341 -3.21E+00
Decoupling Energy: 777.5684633406
46 OT DIIS 0.80E-01 6.8 0.03967372 -515.7721096724 -2.16E+00
Decoupling Energy: 775.6658209168
47 OT DIIS 0.80E-01 6.8 0.03865581 -518.4515155163 -2.68E+00
Decoupling Energy: 773.2348105494
48 OT DIIS 0.80E-01 6.8 0.03385074 -521.7827427860 -3.33E+00
Decoupling Energy: 771.8233525443
49 OT DIIS 0.80E-01 6.7 0.03603976 -523.7958518584 -2.01E+00
Decoupling Energy: 770.2492440121
50 OT DIIS 0.80E-01 6.8 0.03578716 -526.0333807807 -2.24E+00
Decoupling Energy: 768.0150606573
51 OT DIIS 0.80E-01 6.8 0.03117795 -529.1912625643 -3.16E+00
Decoupling Energy: 766.6932443437
52 OT DIIS 0.80E-01 6.9 0.03358409 -531.1004136619 -1.91E+00
Decoupling Energy: 765.0305865349
53 OT DIIS 0.80E-01 6.7 0.03248690 -533.4021281895 -2.30E+00
Decoupling Energy: 763.4952683395
54 OT DIIS 0.80E-01 6.7 0.03410408 -535.4703991918 -2.07E+00
Decoupling Energy: 762.1162127897
55 OT DIIS 0.80E-01 6.8 0.03290184 -537.4425933674 -1.97E+00
Decoupling Energy: 760.6999992115
56 OT DIIS 0.80E-01 6.8 0.02903644 -539.5256040746 -2.08E+00
Decoupling Energy: 759.4349390343
57 OT DIIS 0.80E-01 6.8 0.03003737 -541.3232622651 -1.80E+00
Decoupling Energy: 758.0952690852
58 OT DIIS 0.80E-01 6.8 0.03073917 -543.2237418783 -1.90E+00
Decoupling Energy: 756.7335154974
59 OT DIIS 0.80E-01 6.9 0.02547120 -545.1363861267 -1.91E+00
Decoupling Energy: 755.3574706032
60 OT DIIS 0.80E-01 6.7 0.02770690 -547.0310990793 -1.89E+00
Decoupling Energy: 754.0784767957
61 OT DIIS 0.80E-01 6.8 0.02710013 -548.8621902390 -1.83E+00
Decoupling Energy: 752.9610197751
62 OT DIIS 0.80E-01 6.8 0.02784956 -550.4977674579 -1.64E+00
Decoupling Energy: 751.8654523186
63 OT DIIS 0.80E-01 6.9 0.02761432 -552.0342583939 -1.54E+00
Decoupling Energy: 750.7741385175
64 OT DIIS 0.80E-01 6.8 0.02492946 -553.5571644103 -1.52E+00
Decoupling Energy: 749.7262528178
65 OT DIIS 0.80E-01 6.7 0.02572542 -555.0561118761 -1.50E+00
Decoupling Energy: 748.4551110074
66 OT DIIS 0.80E-01 6.8 0.02581884 -556.8152112912 -1.76E+00
Decoupling Energy: 747.5045477287
67 OT DIIS 0.80E-01 6.9 0.02281339 -558.1780618361 -1.36E+00
Decoupling Energy: 746.4698301777
68 OT DIIS 0.80E-01 6.9 0.02384455 -559.6863120965 -1.51E+00
Decoupling Energy: 745.5157564741
69 OT DIIS 0.80E-01 6.7 0.02298603 -561.0350641203 -1.35E+00
Decoupling Energy: 744.3717681380
70 OT DIIS 0.80E-01 6.8 0.02386306 -562.6183069676 -1.58E+00
Decoupling Energy: 743.4414494541
71 OT DIIS 0.80E-01 6.8 0.02416606 -563.9392831293 -1.32E+00
Decoupling Energy: 742.6944122711
72 OT DIIS 0.80E-01 6.9 0.02219252 -565.0051296994 -1.07E+00
Decoupling Energy: 741.7016056623
73 OT DIIS 0.80E-01 6.7 0.02279405 -566.3847633835 -1.38E+00
Decoupling Energy: 740.6800631962
74 OT DIIS 0.80E-01 6.8 0.02277526 -567.8697478015 -1.48E+00
Decoupling Energy: 740.0980749035
75 OT DIIS 0.80E-01 6.8 0.02044447 -568.7251801386 -8.55E-01
Decoupling Energy: 739.1121204700
76 OT DIIS 0.80E-01 6.9 0.02098368 -570.0951016568 -1.37E+00
Decoupling Energy: 738.2416438076
77 OT DIIS 0.80E-01 6.8 0.02040362 -571.3170716319 -1.22E+00
Decoupling Energy: 737.3229950878
78 OT DIIS 0.80E-01 6.9 0.02054937 -572.6364547186 -1.32E+00
Decoupling Energy: 736.5763300909
79 OT DIIS 0.80E-01 6.8 0.02115413 -573.6847423439 -1.05E+00
Decoupling Energy: 735.9641270932
80 OT DIIS 0.80E-01 6.8 0.01977057 -574.5699218422 -8.85E-01
Decoupling Energy: 735.1711676738
81 OT DIIS 0.80E-01 6.7 0.01982472 -575.7313371043 -1.16E+00
Decoupling Energy: 734.2223205001
82 OT DIIS 0.80E-01 6.8 0.01977889 -577.0567491479 -1.33E+00
Decoupling Energy: 733.6714137207
83 OT DIIS 0.80E-01 6.8 0.01862225 -577.8241594678 -7.67E-01
Decoupling Energy: 732.8705870340
84 OT DIIS 0.80E-01 6.8 0.01863623 -578.9730471576 -1.15E+00
Decoupling Energy: 732.2150742189
85 OT DIIS 0.80E-01 6.7 0.01809629 -579.9250023976 -9.52E-01
Decoupling Energy: 731.4003021754
86 OT DIIS 0.80E-01 6.8 0.01791263 -581.0751978668 -1.15E+00
Decoupling Energy: 730.7361065967
87 OT DIIS 0.80E-01 6.7 0.01851975 -582.0382789547 -9.63E-01
Decoupling Energy: 730.1862680876
88 OT DIIS 0.80E-01 6.7 0.01780239 -582.8194469606 -7.81E-01
Decoupling Energy: 729.3971256919
89 OT DIIS 0.80E-01 6.7 0.01767298 -583.9119827817 -1.09E+00
Decoupling Energy: 728.6205613389
90 OT DIIS 0.80E-01 6.7 0.01759032 -585.0185157426 -1.11E+00
Decoupling Energy: 728.2166644678
91 OT DIIS 0.80E-01 6.7 0.01709800 -585.6220736344 -6.04E-01
Decoupling Energy: 727.5160625589
92 OT DIIS 0.80E-01 6.7 0.01677745 -586.6335391335 -1.01E+00
Decoupling Energy: 726.8694907590
93 OT DIIS 0.80E-01 6.7 0.01651808 -587.5361889004 -9.03E-01
Decoupling Energy: 726.1467561689
94 OT DIIS 0.80E-01 6.8 0.01624878 -588.5575936406 -1.02E+00
Decoupling Energy: 725.5588796579
95 OT DIIS 0.80E-01 6.8 0.01683828 -589.3782453312 -8.21E-01
Decoupling Energy: 725.0552290267
96 OT DIIS 0.80E-01 6.8 0.01638164 -590.0956536633 -7.17E-01
Decoupling Energy: 724.4198851288
97 OT DIIS 0.80E-01 7.0 0.01612991 -591.0224080946 -9.27E-01
Decoupling Energy: 723.7561158669
98 OT DIIS 0.80E-01 6.8 0.01591398 -591.9750359932 -9.53E-01
Decoupling Energy: 723.2797611757
99 OT DIIS 0.80E-01 6.7 0.01599906 -592.6349301469 -6.60E-01
Decoupling Energy: 722.6350484925
100 OT DIIS 0.80E-01 6.8 0.01565003 -593.5260246741 -8.91E-01
Decoupling Energy: 722.0901266208
101 OT DIIS 0.80E-01 6.7 0.01544688 -594.3075967192 -7.82E-01
Decoupling Energy: 721.4877103915
102 OT DIIS 0.80E-01 6.7 0.01508164 -595.1618805932 -8.54E-01
Decoupling Energy: 720.9689163480
103 OT DIIS 0.80E-01 6.8 0.01560578 -595.9134648629 -7.52E-01
Decoupling Energy: 720.5054673248
104 OT DIIS 0.80E-01 6.9 0.01529173 -596.5760746597 -6.63E-01
Decoupling Energy: 719.8983963580
105 OT DIIS 0.80E-01 6.8 0.01505426 -597.4157368844 -8.40E-01
Decoupling Energy: 719.2950527513
106 OT DIIS 0.80E-01 6.7 0.01482075 -598.2525083823 -8.37E-01
Decoupling Energy: 718.8482903903
107 OT DIIS 0.80E-01 6.7 0.01497556 -598.8879634815 -6.35E-01
Decoupling Energy: 718.3276807215
108 OT DIIS 0.80E-01 6.7 0.01466631 -599.6465779389 -7.59E-01
Decoupling Energy: 717.8168478118
109 OT DIIS 0.80E-01 6.7 0.01454857 -600.3640177541 -7.17E-01
Decoupling Energy: 717.2753589463
110 OT DIIS 0.80E-01 6.7 0.01414120 -601.1232434773 -7.59E-01
Decoupling Energy: 716.7909889960
111 OT DIIS 0.80E-01 6.7 0.01468784 -601.7939436546 -6.71E-01
Decoupling Energy: 716.3230255991
112 OT DIIS 0.80E-01 6.7 0.01435103 -602.4496650148 -6.56E-01
Decoupling Energy: 715.8011839109
113 OT DIIS 0.80E-01 6.7 0.01414307 -603.1882571971 -7.39E-01
Decoupling Energy: 715.3358702676
114 OT DIIS 0.80E-01 6.8 0.01389256 -603.8567073754 -6.68E-01
Decoupling Energy: 714.8916088541
115 OT DIIS 0.80E-01 6.8 0.01398421 -604.4859108402 -6.29E-01
Decoupling Energy: 714.3856801168
116 OT DIIS 0.80E-01 6.7 0.01370131 -605.1805845050 -6.95E-01
Decoupling Energy: 713.8989410768
117 OT DIIS 0.80E-01 6.7 0.01379813 -605.8673035908 -6.87E-01
Decoupling Energy: 713.4452680298
118 OT DIIS 0.80E-01 6.7 0.01326304 -606.5034398532 -6.36E-01
Decoupling Energy: 713.0047263126
119 OT DIIS 0.80E-01 6.7 0.01377526 -607.1257492804 -6.22E-01
Decoupling Energy: 712.5803650203
120 OT DIIS 0.80E-01 6.8 0.01360724 -607.7225275278 -5.97E-01
Decoupling Energy: 712.1370381181
121 OT DIIS 0.80E-01 6.9 0.01329677 -608.3477108627 -6.25E-01
Decoupling Energy: 711.7117275251
122 OT DIIS 0.80E-01 6.8 0.01306097 -608.9437327916 -5.96E-01
Decoupling Energy: 711.2410000970
123 OT DIIS 0.80E-01 6.7 0.01314760 -609.5970668555 -6.53E-01
Decoupling Energy: 710.8224265687
124 OT DIIS 0.80E-01 6.7 0.01287304 -610.1906807436 -5.94E-01
Decoupling Energy: 710.3889153855
125 OT DIIS 0.80E-01 6.7 0.01297321 -610.7900835852 -5.99E-01
Decoupling Energy: 709.9763287280
126 OT DIIS 0.80E-01 6.7 0.01258604 -611.3692914527 -5.79E-01
Decoupling Energy: 709.5775546295
127 OT DIIS 0.80E-01 6.8 0.01296675 -611.9315233349 -5.62E-01
Decoupling Energy: 709.1693876479
128 OT DIIS 0.80E-01 6.9 0.01279887 -612.5109976125 -5.79E-01
Decoupling Energy: 708.7473155915
129 OT DIIS 0.80E-01 6.7 0.01263753 -613.0934525751 -5.82E-01
Decoupling Energy: 708.3968009476
130 OT DIIS 0.80E-01 6.7 0.01240198 -613.5799553447 -4.87E-01
Decoupling Energy: 707.9767169577
131 OT DIIS 0.80E-01 6.8 0.01240126 -614.1677646380 -5.88E-01
Decoupling Energy: 707.5811081994
132 OT DIIS 0.80E-01 6.7 0.01211053 -614.7175097078 -5.50E-01
Decoupling Energy: 707.1692873152
133 OT DIIS 0.80E-01 6.7 0.01228227 -615.3051029588 -5.88E-01
Decoupling Energy: 706.8234285657
134 OT DIIS 0.80E-01 6.8 0.01191946 -615.7910662905 -4.86E-01
Decoupling Energy: 706.4393557788
135 OT DIIS 0.80E-01 6.9 0.01215593 -616.3241479137 -5.33E-01
Decoupling Energy: 706.0325178091
136 OT DIIS 0.80E-01 6.9 0.01216802 -616.8774007788 -5.53E-01
Decoupling Energy: 705.6838783907
137 OT DIIS 0.80E-01 6.8 0.01203620 -617.3667558392 -4.89E-01
Decoupling Energy: 705.3878195140
138 OT DIIS 0.80E-01 6.8 0.01174537 -617.7920850591 -4.25E-01
Decoupling Energy: 704.9665680632
139 OT DIIS 0.80E-01 6.9 0.01173433 -618.3840287086 -5.92E-01
Decoupling Energy: 704.6194078311
140 OT DIIS 0.80E-01 6.8 0.01148495 -618.8717465546 -4.88E-01
Decoupling Energy: 704.2450428375
141 OT DIIS 0.80E-01 6.8 0.01153803 -619.3800308938 -5.08E-01
Decoupling Energy: 703.9166202772
142 OT DIIS 0.80E-01 6.9 0.01135368 -619.8340475133 -4.54E-01
Decoupling Energy: 703.5580210996
143 OT DIIS 0.80E-01 6.9 0.01147950 -620.3358149069 -5.02E-01
Decoupling Energy: 703.1976073261
144 OT DIIS 0.80E-01 6.9 0.01142308 -620.8529562824 -5.17E-01
Decoupling Energy: 702.8693019695
145 OT DIIS 0.80E-01 6.8 0.01143864 -621.3105120536 -4.58E-01
Decoupling Energy: 702.5912884826
146 OT DIIS 0.80E-01 6.8 0.01119026 -621.6916139571 -3.81E-01
Decoupling Energy: 702.2057873618
147 OT DIIS 0.80E-01 6.8 0.01112959 -622.2208284830 -5.29E-01
Decoupling Energy: 701.8827169144
148 OT DIIS 0.80E-01 6.8 0.01089954 -622.6666974238 -4.46E-01
Decoupling Energy: 701.5325871837
149 OT DIIS 0.80E-01 6.9 0.01094433 -623.1656828585 -4.99E-01
Decoupling Energy: 701.2514508649
150 OT DIIS 0.80E-01 6.9 0.01078135 -623.5611937674 -3.96E-01
Decoupling Energy: 700.9233594300
151 OT DIIS 0.80E-01 6.8 0.01081251 -624.0207992437 -4.60E-01
Decoupling Energy: 700.5531264632
152 OT DIIS 0.80E-01 6.8 0.01080195 -624.5216236323 -5.01E-01
Decoupling Energy: 700.2555488498
153 OT DIIS 0.80E-01 6.9 0.01088490 -624.9301123774 -4.08E-01
Decoupling Energy: 700.0182392067
154 OT DIIS 0.80E-01 6.8 0.01067528 -625.2664338446 -3.36E-01
Decoupling Energy: 699.6490218215
155 OT DIIS 0.80E-01 6.9 0.01053867 -625.7866824635 -5.20E-01
Decoupling Energy: 699.3515825986
156 OT DIIS 0.80E-01 6.9 0.01041868 -626.2040671037 -4.17E-01
Decoupling Energy: 699.0326607148
157 OT DIIS 0.80E-01 6.8 0.01041558 -626.6345520837 -4.30E-01
Decoupling Energy: 698.7693256797
158 OT DIIS 0.80E-01 6.9 0.01025897 -626.9986979620 -3.64E-01
Decoupling Energy: 698.4477100006
159 OT DIIS 0.80E-01 6.8 0.01029843 -627.4406346532 -4.42E-01
Decoupling Energy: 698.1171152945
160 OT DIIS 0.80E-01 6.8 0.01024713 -627.9061966699 -4.66E-01
Decoupling Energy: 697.8435997508
161 OT DIIS 0.80E-01 6.8 0.01033343 -628.2891343961 -3.83E-01
Decoupling Energy: 697.6089602043
162 OT DIIS 0.80E-01 6.8 0.01023317 -628.6116005879 -3.22E-01
Decoupling Energy: 697.2615965784
163 OT DIIS 0.80E-01 6.9 0.01005071 -629.0826993762 -4.71E-01
Decoupling Energy: 696.9811504914
164 OT DIIS 0.80E-01 6.9 0.00994884 -629.4664579467 -3.84E-01
Decoupling Energy: 696.6884700516
165 OT DIIS 0.80E-01 6.8 0.00998917 -629.8798063894 -4.13E-01
Decoupling Energy: 696.4406495011
166 OT DIIS 0.80E-01 6.8 0.00983624 -630.2206804276 -3.41E-01
Decoupling Energy: 696.1486277166
167 OT DIIS 0.80E-01 6.8 0.00981926 -630.6274964605 -4.07E-01
Decoupling Energy: 695.8254909048
168 OT DIIS 0.80E-01 6.8 0.00979043 -631.0651175657 -4.38E-01
Decoupling Energy: 695.5644305490
169 OT DIIS 0.80E-01 6.9 0.00986151 -631.4189414207 -3.54E-01
Decoupling Energy: 695.3473285942
170 OT DIIS 0.80E-01 7.0 0.00982680 -631.7176027346 -2.99E-01
Decoupling Energy: 695.0248309406
171 OT DIIS 0.80E-01 6.8 0.00961041 -632.1678439082 -4.50E-01
Decoupling Energy: 694.7534690834
172 OT DIIS 0.80E-01 6.8 0.00954804 -632.5442610717 -3.76E-01
Decoupling Energy: 694.4725479858
173 OT DIIS 0.80E-01 6.9 0.00960886 -632.9184269770 -3.74E-01
Decoupling Energy: 694.2491594053
174 OT DIIS 0.80E-01 6.9 0.00946830 -633.2276410516 -3.09E-01
Decoupling Energy: 693.9644976027
175 OT DIIS 0.80E-01 6.9 0.00941608 -633.6125709528 -3.85E-01
Decoupling Energy: 693.6628621074
-------------- next part --------------
DBCSR| CPU 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| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2019-03-09 04:05:45.975
***** ** *** *** ** PROGRAM STARTED ON hpc11
** **** ****** PROGRAM STARTED BY 97425008
***** ** ** ** ** PROGRAM PROCESS ID 49271
**** ** ******* ** PROGRAM STARTED IN /home/97425008/CP2K-INPUTS/MOF-Water
CP2K| version string: CP2K version 7.0 (Development Version)
CP2K| source code revision number: git:c32f131
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 Thu Mar 7 10:34:55 +0330 2019
CP2K| Program compiled on HPC-BAHONAR
CP2K| Program compiled for Linux-x86-64-intelx
CP2K| Data directory path /home/97425008/cp2k/data
CP2K| Input file name MOF-Water.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name MOF-Water1.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name MOF-Water
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| MPI I/O enabled T
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 E5-2695 v4 @ 2.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 132046492 132046492 132046492 132046492
MEMORY| MemFree 59020836 59020836 59022884 59022756
MEMORY| Buffers 25032 25032 25032 25032
MEMORY| Cached 3821452 3821452 3821452 3821452
MEMORY| Slab 533620 533620 533620 533620
MEMORY| SReclaimable 321904 321904 321904 321904
MEMORY| MemLikelyFree 63189224 63189224 63191272 63191144
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: 4
- Atoms: 87
- Shell sets: 87
- Shells: 403
- Primitive Cartesian functions: 521
- Cartesian basis functions: 1074
- Spherical basis functions: 1003
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 600
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
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 10
No outer loop optimization
step_size 5.00E-01
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVT
MD| Number of Time Steps 1000
MD| Time Step [fs] 2.00
MD| Temperature [K] 298.00
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 MOF-Water-pos-1.xyz
MD| Velocities 1 MOF-Water-vel-1.xyz
MD| Energies 1 MOF-Water-1.ener
MD| Dump 1 MOF-Water-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.118545532E+09 0.215762861E+09 0.301930772E+09
ROT| X -0.001471006 -0.383196462 -0.923665690
ROT| Y 0.999993113 -0.003710928 -0.000053030
ROT| Z -0.003407336 -0.923659407 0.383199282
ROT| Number of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 87
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 258
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
THERMOSTAT| Thermostat Info for PARTICLES
THERMOSTAT| Type of thermostat Nose-Hoover-Chains
THERMOSTAT| Nose-Hoover-Chain length 3
THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 1000.00
THERMOSTAT| Order of Yoshida integrator 3
THERMOSTAT| Number of multiple time steps 2
THERMOSTAT| Initial Potential Energy 0.000000
THERMOSTAT| Initial Kinetic Energy 0.000472
THERMOSTAT| End of Thermostat Info for PARTICLES
************************** Velocities initialization **************************
Initial Temperature 298.00 K
COM velocity: -0.000000000000 -0.000000000000 -0.000000000000
*******************************************************************************
Number of electrons: 348
Number of occupied orbitals: 174
Number of molecular orbitals: 174
Number of orbital functions: 1003
Number of independent orbital functions: 1003
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_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 2537.4005887444
1 OT DIIS 0.80E-01 4.1 1.16308291 1419.0403997884 1.42E+03
Decoupling Energy: 13400.7396141897
2 OT DIIS 0.80E-01 3.5 9.53750450 13263.3542704175 1.18E+04
Decoupling Energy: 7371.4886927656
3 OT DIIS 0.80E-01 3.5 6.08058588 7007.1732019668 -6.26E+03
Decoupling Energy: 2737.0309034079
4 OT DIIS 0.80E-01 3.2 2.98101095 1846.8043609319 -5.16E+03
Decoupling Energy: 4399.4167350981
5 OT DIIS 0.80E-01 3.2 4.86693147 3645.0427553646 1.80E+03
Decoupling Energy: 3664.9628916114
6 OT DIIS 0.80E-01 3.2 4.40651065 2993.3995692944 -6.52E+02
Decoupling Energy: 3908.8637692397
7 OT SD 0.80E-01 3.2 4.87574745 3360.0170983121 3.67E+02
Decoupling Energy: 13600.2446508172
8 OT SD 0.80E-01 3.2 8.27236797 13998.1822744711 1.06E+04
Decoupling Energy: 12529.2107899071
9 OT SD 0.80E-01 3.2 7.39404059 12574.6094361711 -1.42E+03
Decoupling Energy: 10696.4296554063
10 OT SD 0.80E-01 3.2 6.70287289 10553.7626772165 -2.02E+03
Decoupling Energy: 11521.5845959592
11 OT DIIS 0.80E-01 3.2 6.94948431 11526.2780002936 9.73E+02
Decoupling Energy: 10379.8428175027
12 OT DIIS 0.80E-01 3.3 6.86830268 10294.4552778829 -1.23E+03
Decoupling Energy: 11433.8197191101
13 OT DIIS 0.80E-01 3.2 7.21034115 11492.9272168884 1.20E+03
Decoupling Energy: 10029.3364591982
14 OT DIIS 0.80E-01 3.3 5.80949366 9835.2381136907 -1.66E+03
Decoupling Energy: 11111.5150977313
15 OT DIIS 0.80E-01 3.3 6.22234899 11180.5583247657 1.35E+03
Decoupling Energy: 9442.1729642891
16 OT DIIS 0.80E-01 3.3 6.22768136 9365.8229218405 -1.81E+03
Decoupling Energy: 8343.0119277015
17 OT DIIS 0.80E-01 3.2 5.95092912 8189.8008678686 -1.18E+03
Decoupling Energy: 8394.8392286942
18 OT DIIS 0.80E-01 3.1 5.60296846 8282.6758173975 9.29E+01
Decoupling Energy: 6833.9282014968
19 OT DIIS 0.80E-01 3.1 5.06318793 6508.5933257480 -1.77E+03
Decoupling Energy: 6344.9250359593
20 OT DIIS 0.80E-01 3.1 4.87552300 5937.3644077238 -5.71E+02
Decoupling Energy: 6463.4623461675
21 OT DIIS 0.80E-01 3.2 3.22895494 6150.3474858815 2.13E+02
Decoupling Energy: 7584.0653885301
22 OT DIIS 0.80E-01 3.2 4.49982235 7429.5037174980 1.28E+03
Decoupling Energy: 8117.8216616880
23 OT DIIS 0.80E-01 3.2 4.82297101 8013.3474660989 5.84E+02
Decoupling Energy: 5841.1228328766
24 OT DIIS 0.80E-01 3.2 4.33665746 5517.3335513804 -2.50E+03
Decoupling Energy: 7482.7868668445
25 OT DIIS 0.80E-01 3.2 4.37284569 7347.6000461805 1.83E+03
Decoupling Energy: 4820.4147695026
26 OT DIIS 0.80E-01 3.2 4.15510794 4380.0209093223 -2.97E+03
Decoupling Energy: 4274.5093893286
27 OT DIIS 0.80E-01 3.2 3.82598641 3787.9720034158 -5.92E+02
Decoupling Energy: 6566.6003186715
28 OT DIIS 0.80E-01 3.3 4.57007876 6356.3578875754 2.57E+03
Decoupling Energy: 5256.2240854243
29 OT DIIS 0.80E-01 3.2 4.02549596 4831.8809745137 -1.52E+03
Decoupling Energy: 4986.4741722114
30 OT DIIS 0.80E-01 3.3 4.25315090 4602.6596352227 -2.29E+02
Decoupling Energy: 6110.8225945344
31 OT DIIS 0.80E-01 3.4 4.49426531 5880.8313525918 1.28E+03
Decoupling Energy: 5186.7026288384
32 OT DIIS 0.80E-01 3.4 4.69910629 4829.1242733198 -1.05E+03
Decoupling Energy: 4701.7335421906
33 OT DIIS 0.80E-01 3.1 3.93505020 4253.7671246243 -5.75E+02
Decoupling Energy: 6542.3114422642
34 OT DIIS 0.80E-01 3.3 4.76248535 6388.7872400655 2.14E+03
Decoupling Energy: 6166.7175780093
35 OT DIIS 0.80E-01 3.3 4.29348159 6002.3873535553 -3.86E+02
Decoupling Energy: 5160.4556561082
36 OT DIIS 0.80E-01 3.3 3.22724805 4801.3155810606 -1.20E+03
Decoupling Energy: 4995.6840588723
37 OT DIIS 0.80E-01 3.3 3.51316222 4598.0205297513 -2.03E+02
Decoupling Energy: 4952.6776120255
38 OT DIIS 0.80E-01 3.3 3.50753678 4632.7205163827 3.47E+01
Decoupling Energy: 3878.9536737222
39 OT DIIS 0.80E-01 3.3 3.29502540 3394.1040793131 -1.24E+03
Decoupling Energy: 5543.1760455129
40 OT DIIS 0.80E-01 3.3 3.93051881 5314.2293917755 1.92E+03
Decoupling Energy: 5209.4699458393
41 OT DIIS 0.80E-01 3.3 3.26533844 4927.1133119627 -3.87E+02
Decoupling Energy: 3924.4407973458
42 OT DIIS 0.80E-01 3.3 3.43461016 3508.7107860273 -1.42E+03
Decoupling Energy: 2402.8767302886
43 OT DIIS 0.80E-01 3.5 2.60925587 1737.3335069112 -1.77E+03
Decoupling Energy: 2840.0329377818
44 OT DIIS 0.80E-01 3.5 2.57241302 2238.1595644637 5.01E+02
Decoupling Energy: 2547.8618216564
45 OT DIIS 0.80E-01 3.4 2.40237951 1923.0688806051 -3.15E+02
Decoupling Energy: 3679.1919622843
46 OT DIIS 0.80E-01 3.1 2.75579540 3214.0193104488 1.29E+03
Decoupling Energy: 4808.6473359479
47 OT DIIS 0.80E-01 3.2 3.33933525 4487.6878998710 1.27E+03
Decoupling Energy: 3367.7761100697
48 OT DIIS 0.80E-01 3.2 3.40733934 2851.9649893695 -1.64E+03
Decoupling Energy: 2222.0450001327
49 OT DIIS 0.80E-01 3.3 2.49172738 1548.6782165317 -1.30E+03
Decoupling Energy: 1362.2432073402
50 OT DIIS 0.80E-01 3.3 1.61159254 510.8391346264 -1.04E+03
Decoupling Energy: 2621.8792894989
51 OT DIIS 0.80E-01 3.3 2.59022675 1992.4790062468 1.48E+03
Decoupling Energy: 2075.1150645831
52 OT DIIS 0.80E-01 3.3 1.51728718 1337.5775058838 -6.55E+02
Decoupling Energy: 2026.6998494366
53 OT DIIS 0.80E-01 3.3 2.37117751 1307.2492633976 -3.03E+01
Decoupling Energy: 4017.0738834705
54 OT DIIS 0.80E-01 3.3 3.39630226 3618.1042850443 2.31E+03
Decoupling Energy: 2180.3943133003
55 OT DIIS 0.80E-01 3.3 2.52221859 1491.4596573393 -2.13E+03
Decoupling Energy: 2737.3253713637
56 OT DIIS 0.80E-01 3.3 2.74347746 2145.6515191649 6.54E+02
Decoupling Energy: 2348.2484913044
57 OT DIIS 0.80E-01 3.4 1.89375379 1699.1843691442 -4.46E+02
Decoupling Energy: 3128.6617625649
58 OT DIIS 0.80E-01 3.5 2.44686000 2601.2644568359 9.02E+02
Decoupling Energy: 2141.8503600656
59 OT DIIS 0.80E-01 3.5 2.19823788 1456.2815424042 -1.14E+03
Decoupling Energy: 3821.9577484494
60 OT DIIS 0.80E-01 3.2 3.67884380 3388.0067571090 1.93E+03
Decoupling Energy: 3314.9548455209
61 OT DIIS 0.80E-01 3.1 2.65698090 2847.3739120172 -5.41E+02
Decoupling Energy: 2982.6024205328
62 OT DIIS 0.80E-01 3.3 2.27572162 2411.6979233019 -4.36E+02
Decoupling Energy: 2972.5170336134
63 OT DIIS 0.80E-01 3.3 2.64947521 2420.1048321312 8.41E+00
Decoupling Energy: 2651.7360248016
64 OT DIIS 0.80E-01 3.3 2.65752636 2015.7003320165 -4.04E+02
Decoupling Energy: 2127.1037167686
65 OT DIIS 0.80E-01 3.3 2.66052462 1412.2491588757 -6.03E+02
Decoupling Energy: 3589.7422914672
66 OT DIIS 0.80E-01 3.3 2.54346194 3135.3607986327 1.72E+03
Decoupling Energy: 3389.8607119972
67 OT DIIS 0.80E-01 3.3 3.25491430 2900.8483712068 -2.35E+02
Decoupling Energy: 2028.2043355829
68 OT DIIS 0.80E-01 3.3 2.37232420 1317.0448416714 -1.58E+03
Decoupling Energy: 1772.4452115348
69 OT DIIS 0.80E-01 3.4 1.99185220 1004.1855653727 -3.13E+02
Decoupling Energy: 2133.4031944209
70 OT DIIS 0.80E-01 3.4 2.63441457 1435.9101841081 4.32E+02
Decoupling Energy: 2553.7831897401
71 OT DIIS 0.80E-01 3.5 2.08404451 1896.7193798554 4.61E+02
Decoupling Energy: 2171.3276543007
72 OT DIIS 0.80E-01 3.5 2.17763062 1503.0117736835 -3.94E+02
Decoupling Energy: 2729.8395053060
73 OT DIIS 0.80E-01 3.4 2.72462920 2133.1648637973 6.30E+02
Decoupling Energy: 3698.4137490120
74 OT DIIS 0.80E-01 3.1 3.31161228 3243.4532120692 1.11E+03
Decoupling Energy: 3679.8696590082
75 OT DIIS 0.80E-01 3.3 2.62915570 3252.6185302286 9.17E+00
Decoupling Energy: 2627.1832053304
76 OT DIIS 0.80E-01 3.2 2.72538184 2014.7065639445 -1.24E+03
Decoupling Energy: 3204.3873702323
77 OT DIIS 0.80E-01 3.3 2.51761889 2707.8614901806 6.93E+02
Decoupling Energy: 2759.3903431129
78 OT DIIS 0.80E-01 3.3 2.77802912 2157.0269242775 -5.51E+02
Decoupling Energy: 2146.8867572572
79 OT DIIS 0.80E-01 3.2 2.03088031 1451.3092447508 -7.06E+02
Decoupling Energy: 1800.9104717306
80 OT DIIS 0.80E-01 3.1 2.17514153 1062.5918681948 -3.89E+02
Decoupling Energy: 1602.4665190247
81 OT DIIS 0.80E-01 3.3 1.52233300 819.3328354762 -2.43E+02
Decoupling Energy: 2024.6065870487
82 OT DIIS 0.80E-01 3.3 2.33878910 1275.2238553611 4.56E+02
Decoupling Energy: 1896.6890840274
83 OT DIIS 0.80E-01 3.3 1.78312899 1153.1287298580 -1.22E+02
Decoupling Energy: 2606.2612664848
84 OT DIIS 0.80E-01 3.4 2.66607849 2001.0457394814 8.48E+02
Decoupling Energy: 1177.7740518826
85 OT DIIS 0.80E-01 3.4 1.77289443 301.1465695416 -1.70E+03
Decoupling Energy: 905.9230988995
86 OT DIIS 0.80E-01 3.5 0.92746599 -36.8388966850 -3.38E+02
Decoupling Energy: 2358.7372268940
87 OT DIIS 0.80E-01 3.2 2.43931130 1716.3441459382 1.75E+03
Decoupling Energy: 2032.1148459129
88 OT DIIS 0.80E-01 3.2 2.19897242 1293.3266135282 -4.23E+02
Decoupling Energy: 2608.5373536214
89 OT DIIS 0.80E-01 3.2 2.23897145 1991.9739016065 6.99E+02
Decoupling Energy: 2025.2740945269
90 OT DIIS 0.80E-01 3.2 1.86983225 1296.0459204972 -6.96E+02
Decoupling Energy: 1758.9225559044
91 OT DIIS 0.80E-01 3.2 2.15471042 1006.2535926634 -2.90E+02
Decoupling Energy: 833.2792318361
92 OT DIIS 0.80E-01 3.2 1.29036039 -142.4623345861 -1.15E+03
Decoupling Energy: 2217.5356929811
93 OT DIIS 0.80E-01 3.3 2.08412048 1499.3363872554 1.64E+03
Decoupling Energy: 2214.1684111664
94 OT SD 0.80E-01 3.3 2.28096911 1515.2388523932 1.59E+01
Decoupling Energy: 2595.6336271570
95 OT SD 0.80E-01 3.2 2.78700456 1970.4422617072 4.55E+02
Decoupling Energy: 4999.3841680446
96 OT DIIS 0.80E-01 3.4 3.94459137 4749.2537567438 2.78E+03
Decoupling Energy: 2218.2949271183
97 OT SD 0.80E-01 3.4 2.34470743 1536.9773848163 -3.21E+03
Decoupling Energy: 3897.7040258919
98 OT DIIS 0.80E-01 3.3 3.37845554 3488.6472893437 1.95E+03
Decoupling Energy: 3641.8736649330
99 OT SD 0.80E-01 3.3 3.37572971 3205.1507577204 -2.83E+02
Decoupling Energy: 3451.1652499175
100 OT DIIS 0.80E-01 3.3 3.01243467 2976.3156192406 -2.29E+02
Decoupling Energy: 3308.8590278384
101 OT DIIS 0.80E-01 3.1 3.12975411 2774.1289791960 -2.02E+02
Decoupling Energy: 3203.0648679838
102 OT DIIS 0.80E-01 3.2 2.92797878 2715.1098195842 -5.90E+01
Decoupling Energy: 2688.3066636179
103 OT DIIS 0.80E-01 3.2 2.72119479 2100.2072203688 -6.15E+02
Decoupling Energy: 2813.8547984192
104 OT DIIS 0.80E-01 3.3 2.73048993 2243.0346058832 1.43E+02
Decoupling Energy: 2383.4738860605
105 OT DIIS 0.80E-01 3.3 2.55390542 1726.7207350328 -5.16E+02
Decoupling Energy: 3126.5769315200
106 OT DIIS 0.80E-01 3.3 2.73405626 2583.9909457792 8.57E+02
Decoupling Energy: 2482.1763300675
107 OT DIIS 0.80E-01 3.3 1.75085305 1884.0378634250 -7.00E+02
Decoupling Energy: 2602.8341198603
108 OT DIIS 0.80E-01 3.8 2.59373952 1990.0008770462 1.06E+02
Decoupling Energy: 2001.9115035364
109 OT DIIS 0.80E-01 3.8 2.39487525 1286.1375686806 -7.04E+02
Decoupling Energy: 1865.1888788974
110 OT DIIS 0.80E-01 3.9 2.17793324 1087.2617561026 -1.99E+02
Decoupling Energy: 1260.9682364745
111 OT DIIS 0.80E-01 3.9 1.41094496 365.7951514941 -7.21E+02
Decoupling Energy: 1761.6546313223
112 OT DIIS 0.80E-01 3.9 1.73951757 984.3501181429 6.19E+02
Decoupling Energy: 1719.4067280168
113 OT DIIS 0.80E-01 3.5 2.36979798 978.9597450298 -5.39E+00
Decoupling Energy: 1179.6067202235
114 OT DIIS 0.80E-01 3.6 1.19728136 259.1628977346 -7.20E+02
Decoupling Energy: 2461.1584393811
115 OT DIIS 0.80E-01 3.6 2.58221863 1816.6379834429 1.56E+03
Decoupling Energy: 1195.8201601418
116 OT DIIS 0.80E-01 3.6 1.43413678 317.6016763000 -1.50E+03
Decoupling Energy: 2412.7769590532
117 OT DIIS 0.80E-01 3.5 2.26862679 1771.2994334758 1.45E+03
Decoupling Energy: 2081.4953542624
118 OT DIIS 0.80E-01 3.6 1.77010262 1406.1762244065 -3.65E+02
Decoupling Energy: 1994.2931924752
119 OT DIIS 0.80E-01 3.6 2.53965320 1295.9107195886 -1.10E+02
Decoupling Energy: 1126.2175833975
120 OT DIIS 0.80E-01 3.7 1.55715051 269.1286211938 -1.03E+03
Decoupling Energy: 1349.0330221345
121 OT DIIS 0.80E-01 3.6 1.75915599 515.9222087439 2.47E+02
Decoupling Energy: 1662.8518983543
122 OT DIIS 0.80E-01 3.5 1.53529586 873.7605414406 3.58E+02
Decoupling Energy: 1453.1720613075
123 OT DIIS 0.80E-01 3.5 1.66607945 621.4464284833 -2.52E+02
Decoupling Energy: 819.2627985629
124 OT DIIS 0.80E-01 3.5 1.31970063 -151.3846584005 -7.73E+02
Decoupling Energy: 1034.3654627444
125 OT DIIS 0.80E-01 3.5 1.66732801 102.4759043466 2.54E+02
Decoupling Energy: 1421.6257617286
126 OT DIIS 0.80E-01 3.5 1.73263402 580.5091222029 4.78E+02
Decoupling Energy: 1633.9993732465
127 OT DIIS 0.80E-01 3.7 1.41224698 864.4847758714 2.84E+02
Decoupling Energy: 904.9561268405
128 OT DIIS 0.80E-01 3.9 1.22173944 -52.2885557634 -9.17E+02
Decoupling Energy: 676.4260995891
129 OT DIIS 0.80E-01 3.6 1.19767887 -344.2580370374 -2.92E+02
Decoupling Energy: 1042.9630034402
130 OT DIIS 0.80E-01 3.5 1.35604046 143.9160262043 4.88E+02
Decoupling Energy: 1279.7902518805
131 OT DIIS 0.80E-01 3.5 1.86341385 437.6025853651 2.94E+02
Decoupling Energy: 1563.2460458144
132 OT DIIS 0.80E-01 3.5 1.29623691 730.0244086461 2.92E+02
Decoupling Energy: 1694.1699026334
133 OT DIIS 0.80E-01 3.4 2.09280818 938.6660793140 2.09E+02
Decoupling Energy: 1547.2033857537
134 OT DIIS 0.80E-01 3.4 1.76102655 785.9587819892 -1.53E+02
Decoupling Energy: 1742.0074867798
135 OT DIIS 0.80E-01 3.4 2.10439623 998.9786158867 2.13E+02
Decoupling Energy: 1723.5612184040
136 OT DIIS 0.80E-01 3.4 1.74339007 936.3778984327 -6.26E+01
Decoupling Energy: 1007.6481787319
137 OT DIIS 0.80E-01 3.5 1.50629382 67.9173120448 -8.68E+02
Decoupling Energy: 1510.8259324836
138 OT DIIS 0.80E-01 3.4 1.90001217 712.2345855695 6.44E+02
Decoupling Energy: 1823.5775722706
139 OT DIIS 0.80E-01 3.4 1.76995781 1100.9155644090 3.89E+02
Decoupling Energy: 2117.3881414658
140 OT DIIS 0.80E-01 3.4 2.06404355 1407.2382420573 3.06E+02
Decoupling Energy: 1287.2095272585
141 OT DIIS 0.80E-01 3.6 1.91273787 404.0186594995 -1.00E+03
Decoupling Energy: 1422.6211103736
142 OT DIIS 0.80E-01 3.5 1.93811511 580.4905816476 1.76E+02
Decoupling Energy: 2393.8732196588
143 OT DIIS 0.80E-01 3.4 2.66997997 1774.0912419936 1.19E+03
Decoupling Energy: 1517.1891063087
144 OT DIIS 0.80E-01 3.5 1.38697222 705.8002119199 -1.07E+03
Decoupling Energy: 965.8937985322
145 OT DIIS 0.80E-01 3.5 1.14424292 21.4019502293 -6.84E+02
Decoupling Energy: 886.5705784919
146 OT DIIS 0.80E-01 3.5 1.31497908 -94.9786642816 -1.16E+02
Decoupling Energy: 1024.9920192255
147 OT DIIS 0.80E-01 3.5 1.51005721 91.9388460373 1.87E+02
Decoupling Energy: 1456.1437392940
-------------- next part --------------
DBCSR| CPU 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| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2019-03-09 00:10:27.717
***** ** *** *** ** PROGRAM STARTED ON hpc7
** **** ****** PROGRAM STARTED BY 97425008
***** ** ** ** ** PROGRAM PROCESS ID 28822
**** ** ******* ** PROGRAM STARTED IN /home/97425008/CP2K-INPUTS/MOF-Water
CP2K| version string: CP2K version 7.0 (Development Version)
CP2K| source code revision number: git:c32f131
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 Thu Mar 7 10:34:55 +0330 2019
CP2K| Program compiled on HPC-BAHONAR
CP2K| Program compiled for Linux-x86-64-intelx
CP2K| Data directory path /home/97425008/cp2k/data
CP2K| Input file name MOF-Water.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name MOF-Water1.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name MOF-Water
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| MPI I/O enabled T
GLOBAL| Total number of message passing processes 32
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2699 v4 @ 2.20GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 132036272 132036272 132036272 132036272
MEMORY| MemFree 111365672 111365672 111365672 111365672
MEMORY| Buffers 203880 203880 203880 203880
MEMORY| Cached 5196192 5196192 5196192 5196192
MEMORY| Slab 522008 522008 522008 522008
MEMORY| SReclaimable 392332 392332 392332 392332
MEMORY| MemLikelyFree 117158076 117158076 117158076 117158076
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: 4
- Atoms: 87
- Shell sets: 87
- Shells: 403
- Primitive Cartesian functions: 521
- Cartesian basis functions: 1074
- Spherical basis functions: 1003
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 600
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
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 10
No outer loop optimization
step_size 5.00E-01
MD| Molecular Dynamics Protocol
MD| Ensemble Type NVT
MD| Number of Time Steps 1000
MD| Time Step [fs] 2.00
MD| Temperature [K] 298.00
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 MOF-Water-pos-1.xyz
MD| Velocities 1 MOF-Water-vel-1.xyz
MD| Energies 1 MOF-Water-1.ener
MD| Dump 1 MOF-Water-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.118545532E+09 0.215762861E+09 0.301930772E+09
ROT| X -0.001471006 -0.383196462 -0.923665690
ROT| Y 0.999993113 -0.003710928 -0.000053030
ROT| Z -0.003407336 -0.923659407 0.383199282
ROT| Number of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 87
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 258
Restraints Information
Number of Intramolecular restraints: 0
Number of Intermolecular restraints: 0
THERMOSTAT| Thermostat Info for PARTICLES
THERMOSTAT| Type of thermostat Nose-Hoover-Chains
THERMOSTAT| Nose-Hoover-Chain length 3
THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 1000.00
THERMOSTAT| Order of Yoshida integrator 3
THERMOSTAT| Number of multiple time steps 2
THERMOSTAT| Initial Potential Energy 0.000000
THERMOSTAT| Initial Kinetic Energy 0.000472
THERMOSTAT| End of Thermostat Info for PARTICLES
************************** Velocities initialization **************************
Initial Temperature 298.00 K
COM velocity: -0.000000000000 -0.000000000000 -0.000000000000
*******************************************************************************
Number of electrons: 348
Number of occupied orbitals: 174
Number of molecular orbitals: 174
Number of orbital functions: 1003
Number of independent orbital functions: 1003
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_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Decoupling Energy: 1857.7303538753
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