Trouble in H2O-32.inp of tests
Andre
2052015... at stu.xmu.edu.cn
Fri May 20 08:28:38 UTC 2016
Dear all
I am a new cp2k user and I am trying to run the file of
H2O-32.inp derived from tests of cp2k 3.0.
The problem is that the results from H2O-32.log are not incomplete and
there are only a part of datas to be presented .
The H2O-32.log is below :
.................................................................................
..................................................................................
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 2.0 0.01909729 -529.3015728815
-5.29E+02
2 OT DIIS 0.15E+00 2.0 0.01238424 -536.3043281413
-7.00E+00
3 OT DIIS 0.15E+00 2.1 0.00874280 -540.9240856869
-4.62E+00
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 2.0 0.01909729 -529.3015728815
-5.29E+02
2 OT DIIS 0.15E+00 2.0 0.01238424 -536.3043281413
-7.00E+00
3 OT DIIS 0.15E+00 2.1 0.00874280 -540.9240856869
-4.62E+00
4 OT DIIS 0.15E+00 2.2 0.00605219 -544.3264898596
-3.40E+00
5 OT DIIS 0.15E+00 1.9 0.00458609 -546.1883072280
-1.86E+00
6 OT DIIS 0.15E+00 2.2 0.00351827 -547.5582206572
-1.37E+00
7 OT DIIS 0.15E+00 1.9 0.00273439 -548.5013690323
-9.43E-01
8 OT DIIS 0.15E+00 2.0 0.00208753 -549.1681124465
-6.67E-01
9 OT DIIS 0.15E+00 2.0 0.00176820 -549.4777508042
-3.10E-01
10 OT DIIS 0.15E+00 2.0 0.00140542 -549.7607744913
-2.83E-01
11 OT DIIS 0.15E+00 1.9 0.00119366 -549.9316698865
-1.71E-01
12 OT DIIS 0.15E+00 2.1 0.00102681 -550.0679169205
-1.36E-01
13 OT DIIS 0.15E+00 2.0 0.00086881 -550.1763297478
-1.08E-01
14 OT DIIS 0.15E+00 2.2 0.00075321 -550.2617782124
-8.54E-02
15 OT DIIS 0.15E+00 2.0 0.00065234 -550.3266587632
-6.49E-02
16 OT DIIS 0.15E+00 2.2 0.00053114 -550.3951316716
-6.85E-02
17 OT DIIS 0.15E+00 2.1 0.00043158 -550.4411429882
-4.60E-02
18 OT DIIS 0.15E+00 2.1 0.00038215 -550.4544741504
-1.33E-02
19 OT DIIS 0.15E+00 2.2 0.00029242 -550.4788046848
-2.43E-02
20 OT DIIS 0.15E+00 2.2 0.00023257 -550.4912263483
-1.24E-02
21 OT DIIS 0.15E+00 2.0 0.00017773 -550.4995287216
-8.30E-03
22 OT DIIS 0.15E+00 2.1 0.00014489 -550.5038245647
-4.30E-03
23 OT DIIS 0.15E+00 2.2 0.00011821 -550.5069932324
-3.17E-03
24 OT DIIS 0.15E+00 2.0 0.00010056 -550.5088236091
-1.83E-03
25 OT DIIS 0.15E+00 2.2 0.00009136 -550.5098396803
-1.02E-03
26 OT DIIS 0.15E+00 2.3 0.00007924 -550.5109597551
-1.12E-03
27 OT DIIS 0.15E+00 2.4 0.00006762 -550.5121912497
-1.23E-03
28 OT DIIS 0.15E+00 2.3 0.00006041 -550.5129952441
-8.04E-04
29 OT DIIS 0.15E+00 7.8 0.00005408 -550.5137057372
-7.10E-04
30 OT DIIS 0.15E+00 6.5 0.00004949 -550.5142473045
-5.42E-04
31 OT DIIS 0.15E+00 7.5 0.00004573 -550.5147048985
-4.58E-04
32 OT DIIS 0.15E+00 6.9 0.00004071 -550.5153134770
-6.09E-04
33 OT DIIS 0.15E+00 6.4 0.00003751 -550.5157489841
-4.36E-04
34 OT DIIS 0.15E+00 10.5 0.00003507 -550.5160928600
-3.44E-04
35 OT DIIS 0.15E+00 2.7 0.00003259 -550.5164222164
-3.29E-04
36 OT DIIS 0.15E+00 2.0 0.00002992 -550.5167468233
-3.25E-04
37 OT DIIS 0.15E+00 4.5 0.00002808 -550.5170141541
-2.67E-04
38 OT DIIS 0.15E+00 5.9 0.00002666 -550.5172021557
-1.88E-04
39 OT DIIS 0.15E+00 5.2 0.00002497 -550.5174259635
-2.24E-04
40 OT DIIS 0.15E+00 6.2 0.00002349 -550.5176150929
-1.89E-04
41 OT DIIS 0.15E+00 6.5 0.00002169 -550.5178108530
-1.96E-04
42 OT DIIS 0.15E+00 5.9 0.00002063 -550.5179284622
-1.18E-04
43 OT DIIS 0.15E+00 7.2 0.00001949 -550.5180421551
-1.14E-04
44 OT DIIS 0.15E+00 4.9 0.00001797 -550.5181724980
-1.30E-04
45 OT DIIS 0.15E+00 5.4 0.00001694 -550.5182596580
-8.72E-05 (this is all)
Can anyone give me an advice as to what the problem might be ?
Thank you. I really appreciate it.
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DBCSR| Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Randmat seed 12341313
DBCSR| Multiplication size stacks 3
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2016-05-19 10:23:06.305
***** ** *** *** ** PROGRAM STARTED ON compute-4-19.local
** **** ****** PROGRAM STARTED BY dcui
***** ** ** ** ** PROGRAM PROCESS ID 8134
**** ** ******* ** PROGRAM STARTED IN /home/dcui/cp2k
CP2K| version string: CP2K version 3.0
CP2K| source code revision number: svn:16458
CP2K| cp2kflags: libint fftw3 parallel mpi2 scalapack
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Mar 18 14:44:47 CST 2016
CP2K| Program compiled on anan.xmu.edu.cn
CP2K| Program compiled for Linux-x86-64-intel
CP2K| Data directory path /export/home/anan/soft/CP2K/cp2k-3.0/data
CP2K| Input file name H2O-32.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /share/apps/CP2K/data/POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-32
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 8
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU X5355 @ 2.66GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 8189700 8189700 8189700 8189700
MEMORY| MemFree 7424472 7424472 7424472 7424472
MEMORY| Buffers 156456 156456 156456 156456
MEMORY| Cached 173760 173760 173760 173760
MEMORY| Slab 89000 89000 89000 89000
MEMORY| SReclaimable 59328 59328 59328 59328
MEMORY| MemLikelyFree 7814016 7814016 7814016 7814016
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K Developers Group (2000 - 2015) **
** **
*******************************************************************************
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-32-pos-1.xyz
MD| Velocities 1 H2O-32-vel-1.xyz
MD| Energies 1 H2O-32-1.ener
MD| Dump 20 H2O-32-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.604570193E+08 0.643469341E+08 0.682377067E+08
ROT| X -0.588050609 0.712427121 0.382941350
ROT| Y -0.316321633 -0.638315596 0.701779042
ROT| Z 0.744403859 0.291548960 0.600717986
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 96
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 285
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: 256
Number of occupied orbitals: 128
Number of molecular orbitals: 128
Number of orbital functions: 1280
Number of independent orbital functions: 1280
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 1.9 0.01909729 -529.3015728815 -5.29E+02
2 OT DIIS 0.15E+00 1.9 0.01238424 -536.3043281413 -7.00E+00
3 OT DIIS 0.15E+00 2.1 0.00874280 -540.9240856869 -4.62E+00
4 OT DIIS 0.15E+00 1.9 0.00605219 -544.3264898596 -3.40E+00
5 OT DIIS 0.15E+00 2.2 0.00458609 -546.1883072280 -1.86E+00
6 OT DIIS 0.15E+00 1.9 0.00351827 -547.5582206572 -1.37E+00
7 OT DIIS 0.15E+00 2.1 0.00273439 -548.5013690323 -9.43E-01
8 OT DIIS 0.15E+00 2.1 0.00208753 -549.1681124465 -6.67E-01
9 OT DIIS 0.15E+00 1.9 0.00176820 -549.4777508042 -3.10E-01
10 OT DIIS 0.15E+00 2.1 0.00140542 -549.7607744913 -2.83E-01
11 OT DIIS 0.15E+00 2.0 0.00119366 -549.9316698865 -1.71E-01
12 OT DIIS 0.15E+00 1.9 0.00102681 -550.0679169205 -1.36E-01
13 OT DIIS 0.15E+00 2.0 0.00086881 -550.1763297478 -1.08E-01
14 OT DIIS 0.15E+00 2.1 0.00075321 -550.2617782124 -8.54E-02
15 OT DIIS 0.15E+00 2.1 0.00065234 -550.3266587632 -6.49E-02
16 OT DIIS 0.15E+00 1.9 0.00053114 -550.3951316716 -6.85E-02
17 OT DIIS 0.15E+00 1.9 0.00043158 -550.4411429882 -4.60E-02
18 OT DIIS 0.15E+00 2.1 0.00038215 -550.4544741504 -1.33E-02
19 OT DIIS 0.15E+00 2.1 0.00029242 -550.4788046848 -2.43E-02
20 OT DIIS 0.15E+00 2.1 0.00023257 -550.4912263483 -1.24E-02
21 OT DIIS 0.15E+00 1.9 0.00017773 -550.4995287216 -8.30E-03
22 OT DIIS 0.15E+00 2.1 0.00014489 -550.5038245647 -4.30E-03
23 OT DIIS 0.15E+00 1.9 0.00011821 -550.5069932324 -3.17E-03
24 OT DIIS 0.15E+00 2.3 0.00010056 -550.5088236091 -1.83E-03
25 OT DIIS 0.15E+00 1.9 0.00009136 -550.5098396803 -1.02E-03
26 OT DIIS 0.15E+00 2.0 0.00007924 -550.5109597551 -1.12E-03
27 OT DIIS 0.15E+00 2.1 0.00006762 -550.5121912497 -1.23E-03
28 OT DIIS 0.15E+00 2.2 0.00006041 -550.5129952441 -8.04E-04
29 OT DIIS 0.15E+00 11.3 0.00005408 -550.5137057372 -7.10E-04
30 OT DIIS 0.15E+00 2.2 0.00004949 -550.5142473045 -5.42E-04
31 OT DIIS 0.15E+00 3.0 0.00004573 -550.5147048985 -4.58E-04
32 OT DIIS 0.15E+00 7.1 0.00004071 -550.5153134770 -6.09E-04
33 OT DIIS 0.15E+00 8.1 0.00003751 -550.5157489841 -4.36E-04
34 OT DIIS 0.15E+00 6.9 0.00003507 -550.5160928600 -3.44E-04
35 OT DIIS 0.15E+00 6.2 0.00003259 -550.5164222164 -3.29E-04
36 OT DIIS 0.15E+00 6.3 0.00002992 -550.5167468233 -3.25E-04
37 OT DIIS 0.15E+00 6.5 0.00002808 -550.5170141541 -2.67E-04
38 OT DIIS 0.15E+00 7.0 0.00002666 -550.5172021557 -1.88E-04
39 OT DIIS 0.15E+00 7.0 0.00002497 -550.5174259635 -2.24E-04
40 OT DIIS 0.15E+00 8.0 0.00002349 -550.5176150929 -1.89E-04
41 OT DIIS 0.15E+00 6.1 0.00002169 -550.5178108530 -1.96E-04
42 OT DIIS 0.15E+00 6.8 0.00002063 -550.5179284622 -1.18E-04
43 OT DIIS 0.15E+00 5.9 0.00001949 -550.5180421551 -1.14E-04
44 OT DIIS 0.15E+00 7.0 0.00001797 -550.5181724980 -1.30E-04
DBCSR| Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Randmat seed 12341313
DBCSR| Multiplication size stacks 3
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2016-05-19 10:31:51.527
***** ** *** *** ** PROGRAM STARTED ON compute-4-19.local
** **** ****** PROGRAM STARTED BY dcui
***** ** ** ** ** PROGRAM PROCESS ID 8377
**** ** ******* ** PROGRAM STARTED IN /home/dcui/cp2k
CP2K| version string: CP2K version 3.0
CP2K| source code revision number: svn:16458
CP2K| cp2kflags: libint fftw3 parallel mpi2 scalapack
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Mar 18 14:44:47 CST 2016
CP2K| Program compiled on anan.xmu.edu.cn
CP2K| Program compiled for Linux-x86-64-intel
CP2K| Data directory path /export/home/anan/soft/CP2K/cp2k-3.0/data
CP2K| Input file name H2O-32.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /share/apps/CP2K/data/POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-32
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 8
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU X5355 @ 2.66GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 8189700 8189700 8189700 8189700
MEMORY| MemFree 7695568 7695568 7695692 7695645
MEMORY| Buffers 1504 1504 1504 1504
MEMORY| Cached 110788 110768 110788 110775
MEMORY| Slab 40884 40780 40884 40819
MEMORY| SReclaimable 9668 9664 9668 9665
MEMORY| MemLikelyFree 7817528 7817528 7817628 7817590
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K Developers Group (2000 - 2015) **
** **
*******************************************************************************
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-32-pos-1.xyz
MD| Velocities 1 H2O-32-vel-1.xyz
MD| Energies 1 H2O-32-1.ener
MD| Dump 20 H2O-32-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.604570193E+08 0.643469341E+08 0.682377067E+08
ROT| X -0.588050609 0.712427121 0.382941350
ROT| Y -0.316321633 -0.638315596 0.701779042
ROT| Z 0.744403859 0.291548960 0.600717986
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 96
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 285
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: 256
Number of occupied orbitals: 128
Number of molecular orbitals: 128
Number of orbital functions: 1280
Number of independent orbital functions: 1280
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 1.7 0.01909729 -529.3015728815 -5.29E+02
2 OT DIIS 0.15E+00 2.0 0.01238424 -536.3043281413 -7.00E+00
3 OT DIIS 0.15E+00 2.2 0.00874280 -540.9240856869 -4.62E+00
4 OT DIIS 0.15E+00 2.0 0.00605219 -544.3264898596 -3.40E+00
5 OT DIIS 0.15E+00 2.0 0.00458609 -546.1883072280 -1.86E+00
6 OT DIIS 0.15E+00 2.0 0.00351827 -547.5582206572 -1.37E+00
7 OT DIIS 0.15E+00 2.2 0.00273439 -548.5013690323 -9.43E-01
8 OT DIIS 0.15E+00 2.0 0.00208753 -549.1681124465 -6.67E-01
9 OT DIIS 0.15E+00 2.0 0.00176820 -549.4777508042 -3.10E-01
10 OT DIIS 0.15E+00 2.0 0.00140542 -549.7607744913 -2.83E-01
11 OT DIIS 0.15E+00 2.2 0.00119366 -549.9316698865 -1.71E-01
12 OT DIIS 0.15E+00 2.2 0.00102681 -550.0679169205 -1.36E-01
13 OT DIIS 0.15E+00 2.0 0.00086881 -550.1763297478 -1.08E-01
14 OT DIIS 0.15E+00 2.0 0.00075321 -550.2617782124 -8.54E-02
15 OT DIIS 0.15E+00 2.0 0.00065234 -550.3266587632 -6.49E-02
16 OT DIIS 0.15E+00 2.0 0.00053114 -550.3951316716 -6.85E-02
17 OT DIIS 0.15E+00 2.0 0.00043158 -550.4411429882 -4.60E-02
18 OT DIIS 0.15E+00 2.0 0.00038215 -550.4544741504 -1.33E-02
19 OT DIIS 0.15E+00 2.0 0.00029242 -550.4788046848 -2.43E-02
20 OT DIIS 0.15E+00 2.0 0.00023257 -550.4912263483 -1.24E-02
21 OT DIIS 0.15E+00 2.0 0.00017773 -550.4995287216 -8.30E-03
22 OT DIIS 0.15E+00 2.0 0.00014489 -550.5038245647 -4.30E-03
23 OT DIIS 0.15E+00 2.2 0.00011821 -550.5069932324 -3.17E-03
24 OT DIIS 0.15E+00 2.0 0.00010056 -550.5088236091 -1.83E-03
25 OT DIIS 0.15E+00 2.0 0.00009136 -550.5098396803 -1.02E-03
26 OT DIIS 0.15E+00 2.0 0.00007924 -550.5109597551 -1.12E-03
27 OT DIIS 0.15E+00 2.0 0.00006762 -550.5121912497 -1.23E-03
28 OT DIIS 0.15E+00 2.0 0.00006041 -550.5129952441 -8.04E-04
29 OT DIIS 0.15E+00 10.6 0.00005408 -550.5137057372 -7.10E-04
30 OT DIIS 0.15E+00 8.4 0.00004949 -550.5142473045 -5.42E-04
31 OT DIIS 0.15E+00 8.2 0.00004573 -550.5147048985 -4.58E-04
32 OT DIIS 0.15E+00 10.4 0.00004071 -550.5153134770 -6.09E-04
33 OT DIIS 0.15E+00 3.1 0.00003751 -550.5157489841 -4.36E-04
34 OT DIIS 0.15E+00 2.7 0.00003507 -550.5160928600 -3.44E-04
35 OT DIIS 0.15E+00 3.2 0.00003259 -550.5164222164 -3.29E-04
36 OT DIIS 0.15E+00 5.4 0.00002992 -550.5167468233 -3.25E-04
37 OT DIIS 0.15E+00 7.2 0.00002808 -550.5170141541 -2.67E-04
38 OT DIIS 0.15E+00 5.0 0.00002666 -550.5172021557 -1.88E-04
39 OT DIIS 0.15E+00 5.4 0.00002497 -550.5174259635 -2.24E-04
40 OT DIIS 0.15E+00 4.7 0.00002349 -550.5176150929 -1.89E-04
41 OT DIIS 0.15E+00 4.9 0.00002169 -550.5178108530 -1.96E-04
42 OT DIIS 0.15E+00 6.0 0.00002063 -550.5179284622 -1.18E-04
43 OT DIIS 0.15E+00 7.0 0.00001949 -550.5180421551 -1.14E-04
44 OT DIIS 0.15E+00 5.0 0.00001797 -550.5181724980 -1.30E-04
45 OT DIIS 0.15E+00 5.4 0.00001694 -550.5182596580 -8.72E-05
DBCSR| Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Randmat seed 12341313
DBCSR| Multiplication size stacks 3
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2016-05-20 16:18:59.961
***** ** *** *** ** PROGRAM STARTED ON compute-4-17.local
** **** ****** PROGRAM STARTED BY dcui
***** ** ** ** ** PROGRAM PROCESS ID 12390
**** ** ******* ** PROGRAM STARTED IN /home/dcui/cp2k
CP2K| version string: CP2K version 3.0
CP2K| source code revision number: svn:16458
CP2K| cp2kflags: libint fftw3 parallel mpi2 scalapack
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Mar 18 14:44:47 CST 2016
CP2K| Program compiled on anan.xmu.edu.cn
CP2K| Program compiled for Linux-x86-64-intel
CP2K| Data directory path /export/home/anan/soft/CP2K/cp2k-3.0/data
CP2K| Input file name H2O-32.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /share/apps/CP2K/data/POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name H2O-32
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 8
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU X5355 @ 2.66GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 8189700 8189700 8189700 8189700
MEMORY| MemFree 7496012 7496012 7496012 7496012
MEMORY| Buffers 1944 1944 1944 1944
MEMORY| Cached 309216 309216 309216 309216
MEMORY| Slab 43604 43604 43604 43604
MEMORY| SReclaimable 11376 11376 11376 11376
MEMORY| MemLikelyFree 7818548 7818548 7818548 7818548
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K Developers Group (2000 - 2015) **
** **
*******************************************************************************
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-32-pos-1.xyz
MD| Velocities 1 H2O-32-vel-1.xyz
MD| Energies 1 H2O-32-1.ener
MD| Dump 20 H2O-32-1.restart
ROT| Rotational Analysis Info
ROT| Principal axes and moments of inertia in atomic units:
ROT| 1 2 3
ROT| EIGENVALUES 0.604570193E+08 0.643469341E+08 0.682377067E+08
ROT| X -0.588050609 0.712427121 0.382941350
ROT| Y -0.316321633 -0.638315596 0.701779042
ROT| Z 0.744403859 0.291548960 0.600717986
ROT| Numer of Rotovibrational vectors: 6
Calculation of degrees of freedom
Number of atoms: 96
Number of Intramolecular constraints: 0
Number of Intermolecular constraints: 0
Invariants(translation + rotations): 3
Degrees of freedom: 285
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: 256
Number of occupied orbitals: 128
Number of molecular orbitals: 128
Number of orbital functions: 1280
Number of independent orbital functions: 1280
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 2.0 0.01909729 -529.3015728815 -5.29E+02
2 OT DIIS 0.15E+00 2.0 0.01238424 -536.3043281413 -7.00E+00
3 OT DIIS 0.15E+00 2.1 0.00874280 -540.9240856869 -4.62E+00
4 OT DIIS 0.15E+00 2.2 0.00605219 -544.3264898596 -3.40E+00
5 OT DIIS 0.15E+00 1.9 0.00458609 -546.1883072280 -1.86E+00
6 OT DIIS 0.15E+00 2.2 0.00351827 -547.5582206572 -1.37E+00
7 OT DIIS 0.15E+00 1.9 0.00273439 -548.5013690323 -9.43E-01
8 OT DIIS 0.15E+00 2.0 0.00208753 -549.1681124465 -6.67E-01
9 OT DIIS 0.15E+00 2.0 0.00176820 -549.4777508042 -3.10E-01
10 OT DIIS 0.15E+00 2.0 0.00140542 -549.7607744913 -2.83E-01
11 OT DIIS 0.15E+00 1.9 0.00119366 -549.9316698865 -1.71E-01
12 OT DIIS 0.15E+00 2.1 0.00102681 -550.0679169205 -1.36E-01
13 OT DIIS 0.15E+00 2.0 0.00086881 -550.1763297478 -1.08E-01
14 OT DIIS 0.15E+00 2.2 0.00075321 -550.2617782124 -8.54E-02
15 OT DIIS 0.15E+00 2.0 0.00065234 -550.3266587632 -6.49E-02
16 OT DIIS 0.15E+00 2.2 0.00053114 -550.3951316716 -6.85E-02
17 OT DIIS 0.15E+00 2.1 0.00043158 -550.4411429882 -4.60E-02
18 OT DIIS 0.15E+00 2.1 0.00038215 -550.4544741504 -1.33E-02
19 OT DIIS 0.15E+00 2.2 0.00029242 -550.4788046848 -2.43E-02
20 OT DIIS 0.15E+00 2.2 0.00023257 -550.4912263483 -1.24E-02
21 OT DIIS 0.15E+00 2.0 0.00017773 -550.4995287216 -8.30E-03
22 OT DIIS 0.15E+00 2.1 0.00014489 -550.5038245647 -4.30E-03
23 OT DIIS 0.15E+00 2.2 0.00011821 -550.5069932324 -3.17E-03
24 OT DIIS 0.15E+00 2.0 0.00010056 -550.5088236091 -1.83E-03
25 OT DIIS 0.15E+00 2.2 0.00009136 -550.5098396803 -1.02E-03
26 OT DIIS 0.15E+00 2.3 0.00007924 -550.5109597551 -1.12E-03
27 OT DIIS 0.15E+00 2.4 0.00006762 -550.5121912497 -1.23E-03
28 OT DIIS 0.15E+00 2.3 0.00006041 -550.5129952441 -8.04E-04
29 OT DIIS 0.15E+00 7.8 0.00005408 -550.5137057372 -7.10E-04
30 OT DIIS 0.15E+00 6.5 0.00004949 -550.5142473045 -5.42E-04
31 OT DIIS 0.15E+00 7.5 0.00004573 -550.5147048985 -4.58E-04
32 OT DIIS 0.15E+00 6.9 0.00004071 -550.5153134770 -6.09E-04
33 OT DIIS 0.15E+00 6.4 0.00003751 -550.5157489841 -4.36E-04
34 OT DIIS 0.15E+00 10.5 0.00003507 -550.5160928600 -3.44E-04
35 OT DIIS 0.15E+00 2.7 0.00003259 -550.5164222164 -3.29E-04
36 OT DIIS 0.15E+00 2.0 0.00002992 -550.5167468233 -3.25E-04
37 OT DIIS 0.15E+00 4.5 0.00002808 -550.5170141541 -2.67E-04
38 OT DIIS 0.15E+00 5.9 0.00002666 -550.5172021557 -1.88E-04
39 OT DIIS 0.15E+00 5.2 0.00002497 -550.5174259635 -2.24E-04
40 OT DIIS 0.15E+00 6.2 0.00002349 -550.5176150929 -1.89E-04
41 OT DIIS 0.15E+00 6.5 0.00002169 -550.5178108530 -1.96E-04
42 OT DIIS 0.15E+00 5.9 0.00002063 -550.5179284622 -1.18E-04
43 OT DIIS 0.15E+00 7.2 0.00001949 -550.5180421551 -1.14E-04
44 OT DIIS 0.15E+00 4.9 0.00001797 -550.5181724980 -1.30E-04
45 OT DIIS 0.15E+00 5.4 0.00001694 -550.5182596580 -8.72E-05
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