StartDate: 2019-10-17 11:02:38+00:00
CpuId: 16x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm

CommitSHA: cfb5777f8c4c1a47295f2578ce4a58ae23c634e6
CommitTime: 2019-10-16 23:27:17 +0200
CommitAuthor: rybkinjr
CommitSubject: bug fix in RPA RSE

Trying to pull image cp2k-toolchain-mpich... success :-)
Trying to pull image cp2k-i-pi... success :-)

#################### Running Image cp2k-i-pi ####################

========== Fetching Git Commit ==========

CommitSHA: cfb5777f8c4c1a47295f2578ce4a58ae23c634e6
CommitTime: 2019-10-16 23:27:17 +0200
CommitAuthor: rybkinjr
CommitSubject: bug fix in RPA RSE


========== Running Test ==========

========== Compiling CP2K ==========
Compiling cp2k... done.

========== Installing i-Pi ==========

========== Running i-Pi Tests ==========
 DBCSR| CPU Multiplication driver                                           XSMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Use multiplication densification                                       T
 DBCSR| Multiplication size stacks                                             3
 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               2019-10-17 11:17:34.754
 ***** ** ***  *** **   PROGRAM STARTED ON                          8bf51882ad7b
 **    ****   ******    PROGRAM STARTED BY                             <unknown>
 ***** **    ** ** **   PROGRAM PROCESS ID                                 86622
  **** **  *******  **  PROGRAM STARTED IN  /opt/i-pi/examples/cp2k/nvt-cl/run_1

 CP2K| version string:                    CP2K version 7.0 (Development Version)
 CP2K| source code revision number:                                  git:cfb5777
 CP2K| cp2kflags: libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip smm
 CP2K|            _dnn smm xsmm has_ieee_exceptions spglib check_diag
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Thu Oct 17 11:05:11 UTC 2019
 CP2K| Program compiled on                                          8bf51882ad7b
 CP2K| Program compiled for                                                local
 CP2K| Data directory path                                  /workspace/cp2k/data
 CP2K| Input file name                                                ../in.cp2k

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                          ../../basis/GTH_BASIS_SETS
 GLOBAL| Potential file name                          ../../basis/GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                        H2O
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                     ELPA
 GLOBAL| Run type                                                         DRIVER
 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                             2
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name                           Intel(R) Xeon(R) CPU @ 2.30GHz
 GLOBAL| CPUID                                                              1002

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             14775908      14775908      14775908      14775908
 MEMORY| MemFree               4324152       4324152       4324152       4324152
 MEMORY| Buffers                130212        130212        130212        130212
 MEMORY| Cached                8469884       8469880       8469884       8469882
 MEMORY| Slab                   785896        785896        785896        785896
 MEMORY| SReclaimable           624432        624432        624432        624432
 MEMORY| MemLikelyFree        13548680      13548676      13548680      13548678


 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2019)           **
 **                                                                           **
 *******************************************************************************


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                          3
                             - Shell sets:                                     6
                             - Shells:                                        11
                             - Primitive Cartesian functions:                 15
                             - Cartesian basis functions:                     24
                             - Spherical basis functions:                     23

  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-03
                        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
 @ i-PI DRIVER BEING LOADED
 @ INPUT DATA: localhost       21340 F

 ____       ____       ____       ____
/    \     /    \     /    \     /    \ 
|  #################################  |
\__#_/     \____/     \____/     \_#__/
   #    _        _______  _____    #
   #   (_)      |_   __ \|_   _|   #      -*-     v 2.0    -*-
   #   __  ______ | |__) | | |     #
   Y  [  ||______||  ___/  | |     #      A Universal Force Engine
  0 0  | |       _| |_    _| |_    #      
   #  [___]     |_____|  |_____|   #
 __#_       ____       ____       _#__
/  # \     /    \     /    \     / #  \ 
|  #################################  |
\____/     \____/     \____/     \____/

    
fetching ffsocket
 # Initializing system object 
 # Initializing simulation object 
 # Initializer (stage 1) parsing positions object.
Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic
Interpreting input with dimension length, units angstrom and cell units atomic_unit
 # Initializer (stage 1) parsing masses object.
Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic
Interpreting input with dimension length, units angstrom and cell units atomic_unit
 # Initializer (stage 1) parsing labels object.
Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic
Interpreting input with dimension length, units angstrom and cell units atomic_unit
 # Initializer (stage 1) parsing cell object.
Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic
Interpreting input with dimension length, units angstrom and cell units atomic_unit
Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic
Interpreting input with dimension length, units angstrom and cell units atomic_unit
 # Initializer (stage 1) parsing momenta object.
 # Resampling velocities at temperature 750.0 kelvin
NOW BINDING THE FORCES.... 
 # Initializer (stage 2) parsing positions object.
 # Initializer (stage 2) parsing masses object.
 # Initializer (stage 2) parsing labels object.
 # Initializer (stage 2) parsing cell object.
 # Initializer (stage 2) parsing momenta object.
Created inet socket with address localhost and port number 21340
 @ForceField: Starting the polling thread main loop.
 # i-PI loaded input file:  input.xml
 --- begin input file content ---
<simulation verbosity='high'>
  <output prefix='simulation'>
    <properties stride='1' flush='1'>[step, time{femtosecond}, conserved, potential, kinetic_cv, pressure_cv, volume, temperature{kelvin}, kinetic_md, pressure_md ] </properties>
    <trajectory stride='5' format='pdb' filename='xc' cell_units='atomic_unit'> x_centroid{atomic_unit} </trajectory>
    <trajectory stride='1' format='xyz' filename='pos'> positions </trajectory>
    <trajectory stride='1' format='xyz' filename='vel'> velocities </trajectory>
    <trajectory stride='1' format='xyz' filename='for'> forces </trajectory>
    <checkpoint stride='100' overwrite='true' filename='chk'/>
    <checkpoint stride='5000' overwrite='false' filename='restart'/>
  </output>
  <total_steps>10</total_steps>
  <prng>
    <seed>20222</seed>
  </prng>
  <ffsocket mode='inet' name='driver'>
    <address>localhost</address>
    <port>21340</port>
    <latency>0.01</latency>
    <timeout>5000</timeout>
  </ffsocket>
  <system>
    <initialize nbeads='1'>
      <file mode='xyz'>init.xyz</file>
      <momenta mode='thermal' units='kelvin'> 750 </momenta>
    </initialize>
    <forces>
      <force forcefield='driver'/>
    </forces>
    <ensemble>
      <temperature units='kelvin'> 750 </temperature>
    </ensemble>
    <motion mode='dynamics'>
      <dynamics mode='nvt'>
        <thermostat mode='cl'>
          <tau units='femtosecond'> 5 </tau>
          <idtau units='femtosecond'> 50 </idtau>
          <apat units='femtosecond'> 100 </apat>
        </thermostat>
        <timestep units='femtosecond'> 0.5 </timestep>
      </dynamics>
      <fixcom>True</fixcom>
    </motion>
  </system>
</simulation>
 ---  end input file content  ---
 @SOCKET:   Client asked for connection from ('127.0.0  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: POSDATA

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: initial_guess
At line 316 of file /workspace/cp2k/src/atom_operators.F
Fortran runtime warning: An array temporary was created for argument 'a' of procedure 'dgesv'At line 316 of file /workspace/cp2k/src/atom_operators.F
At line 316 of file /workspace/cp2k/src/atom_operators.F
Fortran runtime warning: An array temporary was created for argument 'b' of procedure 'dgesv'

Fortran runtime warning: An array temporary was created for argument 'a' of procedure 'dgesv'
At line 316 of file /workspace/cp2k/src/atom_operators.F
Fortran runtime warning: An array temporary was created for argument 'b' of procedure 'dgesv'


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.1     0.32892337       -15.4822254377 -1.55E+01
     2 OT DIIS     0.15E+00    0.1     0.39486127       -16.1247656715 -6.43E-01
     3 OT DIIS     0.15E+00    0.1     0.24244684       -16.8124428592 -6.88E-01
     4 OT DIIS     0.15E+00    0.1     0.16957469       -16.9303009851 -1.18E-01
     5 OT DIIS     0.15E+00    0.1     0.29475415       -16.9473363785 -1.70E-02
     6 OT DIIS     0.15E+00    0.1     0.14087870       -17.0945521394 -1.47E-01
     7 OT DIIS     0.15E+00    0.1     0.07722276       -17.1214695120 -2.69E-02
     8 OT DIIS     0.15E+00    0.1     0.07715980       -17.1237733474 -2.30E-03
     9 OT DIIS     0.15E+00    0.1     0.03703268       -17.1356684897 -1.19E-02
    10 OT DIIS     0.15E+00    0.1     0.01161628       -17.1383070740 -2.64E-03
    11 OT DIIS     0.15E+00    0.1     0.00513907       -17.1386959255 -3.89E-04
    12 OT DIIS     0.15E+00    0.1     0.00082925       -17.1387469207 -5.10E-05

  *** SCF run converged in    12 steps ***


  Electronic density on regular grids:         -7.9999991042        0.0000008958
  Core density on regular grids:                8.0000000752        0.0000000752
  Total charge density on r-space grids:        0.0000009710
  Total charge density g-space grids:           0.0000009710

  Overlap energy of the core charge distribution:               0.00000008696889
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     13.00586552086633
  Hartree energy:                                              17.86025730667269
  Exchange-correlation energy:                                 -4.17197928932877

  Total energy:                                               -17.13874692073569

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.138750708359520

  @ DRIVER MODE: Received positions 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: GETFORCE
  @ DRIVER MODE: Returning v,forces,stress 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: POSDATA

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.1     0.00361550       -17.1384145189 -1.71E+01
     2 OT DIIS     0.15E+00    0.1     0.00143001       -17.1385385626 -1.24E-04
     3 OT DIIS     0.15E+00    0.1     0.00043055       -17.1385604389 -2.19E-05

  *** SCF run converged in     3 steps ***


  Electronic density on regular grids:         -7.9999991298        0.0000008702
  Core density on regular grids:                8.0000000549        0.0000000549
  Total charge density on r-space grids:        0.0000009251
  Total charge density g-space grids:           0.0000009251

  Overlap energy of the core charge distribution:               0.00000009358732
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     13.00899007158028
  Hartree energy:                                              17.85824294289866
  Exchange-correlation energy:                                 -4.17290300106532

  Total energy:                                               -17.13856043891389

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.138561289484993

  @ DRIVER MODE: Received positions 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: GETFORCE
  @ DRIVER MODE: Returning v,forces,stress 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: POSDATA

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.1     0.00104570       -17.1382682000 -1.71E+01
     2 OT DIIS     0.15E+00    0.1     0.00043133       -17.1382778712 -9.67E-06

  *** SCF run converged in     2 steps ***


  Electronic density on regular grids:         -7.9999991588        0.0000008412
  Core density on regular grids:                8.0000000306        0.0000000306
  Total charge density on r-space grids:        0.0000008719
  Total charge density g-space grids:           0.0000008719

  Overlap energy of the core charge distribution:               0.00000010753607
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     13.02643418955758
  Hartree energy:                                              17.84513186454555
  Exchange-correlation energy:                                 -4.17695348693432

  Total energy:                                               -17.13827787120996

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.138279410507131

  @ DRIVER MODE: Received positions 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: GETFORCE
  @ DRIVER MODE: Returning v,forces,stress 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: POSDATA

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.1     0.00142683       -17.1378825471 -1.71E+01
     2 OT DIIS     0.15E+00    0.1     0.00066346       -17.1378975856 -1.50E-05

  *** SCF run converged in     2 steps ***


  Electronic density on regular grids:         -7.9999991937        0.0000008063
  Core density on regular grids:                8.0000000183        0.0000000183
  Total charge density on r-space grids:        0.0000008246
  Total charge density g-space grids:           0.0000008246

  Overlap energy of the core charge distribution:               0.00000012703346
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     13.04532793371980
  Hartree energy:                                              17.83143231107426
  Exchange-correlation energy:                                 -4.18176741147303

  Total energy:                                               -17.13789758556035

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.137900221690828

  @ DRIVER MODE: Received positions 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: GETFORCE
  @ DRIVER MODE: Returning v,forces,stress 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: POSDATA

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.1     0.00079794       -17.1374528915 -1.71E+01

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:         -7.9999992231        0.0000007769
  Core density on regular grids:                7.9999999889       -0.0000000111
  Total charge density on r-space grids:        0.0000007658
  Total charge density g-space grids:           0.0000007658

  Overlap energy of the core charge distribution:               0.00000015375008
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     13.05388690084411
  Hartree energy:                                              17.82668637156254
  Exchange-correlation energy:                                 -4.18513577170224

  Total energy:                                               -17.13745289146035

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.137457233979305

  @ DRIVER MODE: Received positions 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: GETFORCE
  @ DRIVER MODE: Returning v,forces,stress 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: POSDATA

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.1     0.00291753       -17.1374911298 -1.71E+01
     2 OT DIIS     0.15E+00    0.1     0.00144467       -17.1375466879 -5.56E-05
     3 OT DIIS     0.15E+00    0.1     0.00053320       -17.1375579440 -1.13E-05

  *** SCF run converged in     3 steps ***


  Electronic density on regular grids:         -7.9999992307        0.0000007693
  Core density on regular grids:                7.9999999584       -0.0000000416
  Total charge density on r-space grids:        0.0000007277
  Total charge density g-space grids:           0.0000007277

  Overlap energy of the core charge distribution:               0.00000014944517
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     13.06054216716829
  Hartree energy:                                              17.82080523367042
  Exchange-correlation energy:                                 -4.18601494836447

  Total energy:                                               -17.13755794399542

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.137560516457334

  @ DRIVER MODE: Received positions 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: GETFORCE
  @ DRIVER MODE: Returning v,forces,stress 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: POSDATA

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.1     0.00128795       -17.1378312178 -1.71E+01
     2 OT DIIS     0.15E+00    0.1     0.00048801       -17.1378468687 -1.57E-05

  *** SCF run converged in     2 steps ***


  Electronic density on regular grids:         -7.9999992288        0.0000007712
  Core density on regular grids:                7.9999999465       -0.0000000535
  Total charge density on r-space grids:        0.0000007176
  Total charge density g-space grids:           0.0000007176

  Overlap energy of the core charge distribution:               0.00000013632602
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     13.04677601766223
  Hartree energy:                                              17.83087006214694
  Exchange-correlation energy:                                 -4.18260253893251

  Total energy:                                               -17.13784686871216

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.137849525372168

  @ DRIVER MODE: Received positions 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: GETFORCE
  @ DRIVER MODE: Returning v,forces,stress 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: POSDATA

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.1     0.00053726       -17.1380636228 -1.71E+01

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:         -7.9999992328        0.0000007672
  Core density on regular grids:                7.9999999343       -0.0000000657
  Total charge density on r-space grids:        0.0000007015
  Total charge density g-space grids:           0.0000007015

  Overlap energy of the core charge distribution:               0.00000012117957
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     13.03728556917902
  Hartree energy:                                              17.83725548950403
  Exchange-correlation energy:                                 -4.17971425673783

  Total energy:                                               -17.13806362279004

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.138066090911522

  @ DRIVER MODE: Received positions 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: GETFORCE
  @ DRIVER MODE: Returning v,forces,stress 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: POSDATA

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.1     0.00086217       -17.1381620449 -1.71E+01

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:         -7.9999992423        0.0000007577
  Core density on regular grids:                7.9999999438       -0.0000000562
  Total charge density on r-space grids:        0.0000007015
  Total charge density g-space grids:           0.0000007015

  Overlap energy of the core charge distribution:               0.00000010599394
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     13.01946070114956
  Hartree energy:                                              17.85046552022784
  Exchange-correlation energy:                                 -4.17519782633411

  Total energy:                                               -17.13816204487761

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.138168592625416

  @ DRIVER MODE: Received positions 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: GETFORCE
  @ DRIVER MODE: Returning v,forces,stress 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: POSDATA

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.1     0.00155649       -17.1378942844 -1.71E+01
     2 OT DIIS     0.15E+00    0.1     0.00067134       -17.1379144014 -2.01E-05

  *** SCF run converged in     2 steps ***


  Electronic density on regular grids:         -7.9999992743        0.0000007257
  Core density on regular grids:                7.9999999849       -0.0000000151
  Total charge density on r-space grids:        0.0000007106
  Total charge density g-space grids:           0.0000007106

  Overlap energy of the core charge distribution:               0.00000011202381
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     13.02963069568079
  Hartree energy:                                              17.84265083798044
  Exchange-correlation energy:                                 -4.17730550121639

  Total energy:                                               -17.13791440144619

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.137917596421048

  @ DRIVER MODE: Received positions 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: GETFORCE
  @ DRIVER MODE: Returning v,forces,stress 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: POSDATA

 Number of electrons:                                                          8
 Number of occupied orbitals:                                                  4
 Number of molecular orbitals:                                                 4

 Number of orbital functions:                                                 23
 Number of independent orbital functions:                                     23

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    0.1     0.00153313       -17.1377189891 -1.71E+01
     2 OT DIIS     0.15E+00    0.1     0.00062835       -17.1377383096 -1.93E-05

  *** SCF run converged in     2 steps ***


  Electronic density on regular grids:         -7.9999993221        0.0000006779
  Core density on regular grids:                8.0000000282        0.0000000282
  Total charge density on r-space grids:        0.0000007061
  Total charge density g-space grids:           0.0000007061

  Overlap energy of the core charge distribution:               0.00000010851210
  Self energy of the core charge distribution:                -43.83289054591484
  Core Hamiltonian energy:                                     13.03237236243303
  Hartree energy:                                              17.84068345213491
  Exchange-correlation energy:                                 -4.17790368673096

  Total energy:                                               -17.13773830956576

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -17.137741099338253

  @ DRIVER MODE: Received positions 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: GETFORCE
  @ DRIVER MODE: Returning v,forces,stress 
  @ DRIVER MODE: Message from server: STATUS
  @ DRIVER MODE: Message from server: EXIT
  @DRIVER MODE:  Socket disconnected, time to exit. 

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     4 x     4 x     4                22528       0.0%    100.0%      0.0%
At line 642 of file /workspace/cp2k/exts/dbcsr/src/mm/dbcsr_mm_sched.FAt line 642 of file /workspace/cp2k/exts/dbcsr/src/mm/dbcsr_mm_sched.F
Fortran runtime warning: An array temporary was created for argument 'msg' of procedure 'mp_sum_lv'

Fortran runtime warning: An array temporary was created for argument 'msg' of procedure 'mp_sum_lv'
 flops    13 x     5 x     4                27560       0.0%    100.0%      0.0%
 flops     5 x    13 x     4                27560       0.0%    100.0%      0.0%
 flops     5 x     5 x     4                31800       0.0%    100.0%      0.0%
 flops     4 x     4 x    10                43200       0.0%    100.0%      0.0%
 flops    10 x     4 x     4                53120       0.0%    100.0%      0.0%
 flops     4 x     4 x    13                56160       0.0%    100.0%      0.0%
 flops    10 x     4 x    10                67200       0.0%    100.0%      0.0%
 flops    13 x     4 x     4                69056       0.0%    100.0%      0.0%
 flops    13 x    13 x     4                71656       0.0%    100.0%      0.0%
 flops    13 x     4 x    10                87360       0.0%    100.0%      0.0%
 flops    10 x     4 x    13                87360       0.0%    100.0%      0.0%
 flops     5 x     4 x     5               120000       0.0%    100.0%      0.0%
 flops    13 x     4 x     5               156000       0.0%    100.0%      0.0%
 flops     5 x     4 x    13               156000       0.0%    100.0%      0.0%
 flops    13 x     4 x    13               316368       0.0%    100.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.392928E+06       0.0%    100.0%      0.0%
 flops max/rank                    849.888000E+03       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                               2782       0.0%    100.0%      0.0%
 number of processed stacks                  2014       0.0%    100.0%      0.0%
 average stack size                                     0.0       1.4       0.0
 marketing flops                     1.466744E+06
 -------------------------------------------------------------------------------
 # multiplications                            775
 max memory usage/rank             135.073792E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                    1550
 MPI messages size (bytes):
  total size                       354.368000E+03
  min size                           0.000000E+00
  max size                         736.000000E+00
  average size                     228.624512E+00
 MPI breakdown and total messages size (bytes):
             size <=      128                 759                    43776
       128 < size <=     8192                 791                   310592
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                   0                        0
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------

 *** WARNING in dbcsr_mm.F:309 :: Using a non-square number of MPI ranks ***
 *** might lead to poor performance. Used ranks: 2 Suggested: 1 4        ***

 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group              178
 MP_Bcast               17                     12.
 MP_Allreduce         3917                      8.
 MP_Alltoall          5046                    246.
 MP_Wait             21700
 MP_ISend             4990                    109.
 MP_IRecv             5366                     89.
 MP_Memory           37202
 -------------------------------------------------------------------------------

 MEMORY| Estimated peak process memory [MiB]                                 130

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                8
 MP_Bcast              472                 387854.
 MP_Allreduce         1534                     50.
 MP_Sync               190
 MP_Alltoall           431                 684172.
 MP_ISendRecv          358                  64868.
 MP_Wait               358
 MP_Send                57                      4.
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 7.0 (Development Version), the CP2K developers group (2018).
 CP2K is freely available from https://www.cp2k.org/ .

 Kapil, V; VandeVondele, J; Ceriotti, M. 
 JOURNAL OF CHEMICAL PHYSICS, 144 (5), 054111 (2016). 
 Accurate molecular dynamics and nuclear quantum effects at low cost by
 multiple steps in real and imaginary time: Using density functional
 theory to accelerate wavefunction methods.
 https://dx.doi.org/10.1063/1.4941091


 Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. 
 Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). 
 GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
 https://dx.doi.org/10.1002/9781118670712.ch8


 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. 
 PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). 
 Sparse matrix multiplication: The distributed block-compressed sparse
 row library.
 https://dx.doi.org/10.1016/j.parco.2014.03.012


 Ceriotti, M; More, J; Manolopoulos, DE. 
 COMPUTER PHYSICS COMMUNICATIONS, 185 (3), 1019-1026 (2014). 
 i-PI: A Python interface for ab initio path integral molecular dynamics
 simulations.
 https://dx.doi.org/10.1016/j.cpc.2013.10.027


 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 https://dx.doi.org/10.1002/wcms.1159


 Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T;
 Heinecke, A; Bungartz, H; Lederer, H. 
 Journal of Physics: Condensed Matter, 26 (21), (2014). 
 The ELPA library: scalable parallel eigenvalue solutions for electronic structure
 theory and computational science.
 https://dx.doi.org/10.1088/0953-8984/26/21/213201


 Krack, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 https://dx.doi.org/10.1007/s00214-005-0655-y


 VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
 Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). 
 QUICKSTEP: Fast and accurate density functional calculations using a
 mixed Gaussian and plane waves approach.
 https://dx.doi.org/10.1016/j.cpc.2004.12.014


 Frigo, M; Johnson, SG. 
 PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). 
 The design and implementation of FFTW3.
 https://dx.doi.org/10.1109/JPROC.2004.840301


 Kolafa, J. 
 JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). 
 Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
 https://dx.doi.org/10.1002/jcc.10385


 VandeVondele, J; Hutter, J. 
 JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). 
 An efficient orbital transformation method for electronic structure
 calculations.
 https://dx.doi.org/10.1063/1.1543154


 Hartwigsen, C; Goedecker, S; Hutter, J. 
 PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). 
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
 https://dx.doi.org/10.1103/PhysRevB.58.3641


 Lippert, G; Hutter, J; Parrinello, M. 
 MOLECULAR PHYSICS, 92 (3), 477-487 (1997). 
 A hybrid Gaussian and plane wave density functional scheme.
 https://dx.doi.org/10.1080/002689797170220


 Goedecker, S; Teter, M; Hutter, J. 
 PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). 
 Separable dual-space Gaussian pseudopotentials.
 https://dx.doi.org/10.1103/PhysRevB.54.1703


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.014    0.023   10.332   10.336
 run_driver                           1  2.0    2.977    5.942   10.180   10.180
 readbuffer_s                        57  3.0    2.459    4.918    2.459    4.918
 qs_forces                           11  3.0    0.001    0.001    3.993    3.993
 qs_energies                         11  4.0    0.001    0.001    3.462    3.462
 scf_env_do_scf                      11  5.0    0.001    0.002    2.869    2.869
 scf_env_do_scf_inner_loop           31  6.0    0.004    0.007    2.335    2.335
 qs_rho_update_rho                   42  7.2    0.000    0.000    1.391    1.395
 calculate_rho_elec                  42  8.2    0.846    1.130    1.391    1.394
 rebuild_ks_matrix                   42  7.2    0.000    0.000    1.361    1.362
 qs_ks_build_kohn_sham_matrix        42  8.2    0.006    0.006    1.361    1.361
 dbcsr_multiply_generic             775 11.6    0.041    0.042    1.015    1.201
 mp_sync                            190  3.2    0.519    1.024    0.519    1.024
 sum_up_and_integrate                42  9.2    0.011    0.011    0.808    0.994
 integrate_v_rspace                  42 10.2    0.657    0.844    0.796    0.983
 qs_ks_update_qs_env                 42  7.0    0.000    0.000    0.921    0.924
 density_rs2pw                       42  9.2    0.002    0.002    0.519    0.798
 qs_scf_new_mos                      31  7.0    0.000    0.000    0.698    0.698
 qs_scf_loop_do_ot                   31  8.0    0.000    0.000    0.698    0.698
 rs_pw_transfer                     358 11.0    0.005    0.005    0.385    0.669
 ot_scf_mini                         31  9.0    0.001    0.001    0.663    0.664
 rs_pw_transfer_RS2PW_100            53 10.8    0.047    0.048    0.336    0.620
 mp_waitall_1                     22058 15.8    0.322    0.604    0.322    0.604
 init_scf_loop                       11  6.0    0.000    0.000    0.529    0.529
 ot_mini                             31 10.0    0.000    0.000    0.456    0.456
 qs_ks_update_qs_env_forces          11  4.0    0.000    0.000    0.445    0.445
 init_scf_run                        11  5.0    0.002    0.004    0.444    0.444
 scf_env_initial_rho_setup           11  6.0    0.001    0.001    0.442    0.444
 mp_sum_l                          3602 12.7    0.216    0.394    0.216    0.394
 wfi_extrapolate                     11  7.0    0.001    0.001    0.386    0.388
 make_m2s                          1550 12.6    0.036    0.036    0.379    0.380
 pw_transfer                        515 10.7    0.021    0.021    0.377    0.377
 qs_ot_get_derivative                31 11.0    0.000    0.000    0.372    0.373
 fft_wrap_pw1pw2                    431 11.9    0.004    0.004    0.341    0.341
 fft_wrap_pw1pw2_100                179 12.3    0.045    0.045    0.301    0.302
 make_images                       1550 13.6    0.040    0.040    0.245    0.249
 mp_bcast_im                         65  9.9    0.113    0.226    0.113    0.226
 readbuffer_dv                       33  3.0    0.112    0.225    0.112    0.225
 multiply_cannon                    775 12.6    0.065    0.065    0.221    0.222
 -------------------------------------------------------------------------------

 The number of warnings for this run is : 1
 
 -------------------------------------------------------------------------------
  **** **** ******  **  PROGRAM ENDED AT                 2019-10-17 11:17:45.559
 ***** ** ***  *** **   PROGRAM RAN ON                              8bf51882ad7b
 **    ****   ******    PROGRAM RAN BY                                 <unknown>
 ***** **    ** ** **   PROGRAM PROCESS ID                                 86622
  **** **  *******  **  PROGRAM STOPPED IN  /opt/i-pi/examples/cp2k/nvt-cl/run_1
.1', 45818). Now hand-shaking.
 @SOCKET:   Handshaking was successful. Added to the client list.
 @SOCKET: 19/10/17-11:17:35 Assigning [ none] request id    0 to client with last-id None (  0/  1 : ('127.0.0.1', 45818))
 @SOCKET: 19/10/17-11:17:37 Assigning [match] request id    0 to client with last-id    0 (  0/  1 : ('127.0.0.1', 45818))
 !W!  @SOCKET:   Timeout in getforce, trying again!
ThermoCL inherent dissipation time scale: 2068.715560127575
 # Average timings at MD step       0. t/step: 1.09218e+00
 @SOCKET: 19/10/17-11:17:38 Assigning [match] request id    0 to client with last-id    0 (  0/  1 : ('127.0.0.1', 45818))
 !W!  @SOCKET:   Timeout in getforce, trying again!
ThermoCL inherent dissipation time scale: 2070.6165266391436
 # Average timings at MD step       1. t/step: 6.39653e-01
 @SOCKET: 19/10/17-11:17:38 Assigning [match] request id    0 to client with last-id    0 (  0/  1 : ('127.0.0.1', 45818))
 !W!  @SOCKET:   Timeout in getforce, trying again!
ThermoCL inherent dissipation time scale: 2072.364563849028
 # Average timings at MD step       2. t/step: 6.89742e-01
 @SOCKET: 19/10/17-11:17:39 Assigning [match] request id    0 to client with last-id    0 (  0/  1 : ('127.0.0.1', 45818))
 !W!  @SOCKET:   Timeout in getforce, trying again!
ThermoCL inherent dissipation time scale: 2072.110767019371
 # Average timings at MD step       3. t/step: 6.35275e-01
 @SOCKET: 19/10/17-11:17:40 Assigning [match] request id    0 to client with last-id    0 (  0/  1 : ('127.0.0.1', 45818))
ThermoCL inherent dissipation time scale: 2070.2067217038775
 # Average timings at MD step       4. t/step: 8.41281e-01
 @SOCKET: 19/10/17-11:17:41 Assigning [match] request id    0 to client with last-id    0 (  0/  1 : ('127.0.0.1', 45818))
 !W!  @SOCKET:   Timeout in getforce, trying again!
ThermoCL inherent dissipation time scale: 2066.931174882285
 # Average timings at MD step       5. t/step: 7.41762e-01
 @SOCKET: 19/10/17-11:17:41 Assigning [match] request id    0 to client with last-id    0 (  0/  1 : ('127.0.0.1', 45818))
 !W!  @SOCKET:   Timeout in getforce, trying again!
ThermoCL inherent dissipation time scale: 2065.118137513823
 # Average timings at MD step       6. t/step: 5.35493e-01
 @SOCKET: 19/10/17-11:17:42 Assigning [match] request id    0 to client with last-id    0 (  0/  1 : ('127.0.0.1', 45818))
 !W!  @SOCKET:   Timeout in getforce, trying again!
ThermoCL inherent dissipation time scale: 2063.306538310833
 # Average timings at MD step       7. t/step: 1.24202e+00
 @SOCKET: 19/10/17-11:17:43 Assigning [match] request id    0 to client with last-id    0 (  0/  1 : ('127.0.0.1', 45818))
 !W!  @SOCKET:   Timeout in getforce, trying again!
ThermoCL inherent dissipation time scale: 2064.421896466907
 # Average timings at MD step       8. t/step: 1.29220e+00
 @SOCKET: 19/10/17-11:17:44 Assigning [match] request id    0 to client with last-id    0 (  0/  1 : ('127.0.0.1', 45818))
 !W!  @SOCKET:   Timeout in getforce, trying again!
ThermoCL inherent dissipation time scale: 2063.9812786714733
 # Average timings at MD step       9. t/step: 6.92335e-01
SOFTEXIT CALLED FROM THREAD <_MainThread(MainThread, started 140057494694784)>  @ SIMULATION: Exiting cleanly.
 !W! Soft exit has been requested with message: ' @ SIMULATION: Exiting cleanly.'. Cleaning up.
 @SOCKET: Shutting down the driver interface.
SOFTEXIT: Saving the latest status at the end of the step

CP2K exit code: 0
i-Pi exit code: 0
Summary: i-Pi commit aa9a57c works fine.
Status: OK

EndDate: 2019-10-17 11:17:53+00:00