
  **** **** ******  **  PROGRAM STARTED AT              Wed Oct 23 19:05:14 2002
 ***** ** ***  *** **   PROGRAM STARTED ON                               master2
 **    ****   ******    PROGRAM STARTED BY                                      
 ***** **    ** ** **   PROGRAM PROCESS ID                                 31147
  **** **  *******  **  PROGRAM STARTED IN     /redhouse/hforbert/CP2K/Pimd/test

 CP2K| Program compiled at                         Wed Oct 23 18:48:50 CEST 2002
 CP2K| Program compiled on                     grieg.theochem.ruhr-uni-bochum.de
 CP2K| Program compiled for                                           Linux-i686
 CP2K| Program name                                                         FIST
 CP2K| Input file name                                                     input
 CP2K| Project name                                                        ar108
 CP2K| Default FFT library                                                 FFTSG
 CP2K| Default basis set file                                          BASIS_SET
 CP2K| Default external potential file                                 POTENTIAL
 CP2K| Default library path                                                   ./
 CP2K| Global print level                                                      1
 CP2K| Total number of processors                                              1
 CP2K| This output from processor                                              0

 CONTROL| Run type                                                            MD
 CONTROL| Unit type                                                       KELVIN
 CONTROL| Use of symmetry                                                     No
 CONTROL| Path Integrals                                                     Yes
 CONTROL| Set file name                                                ar108.set
 CONTROL| Data file name                                               ar108.dat
 CONTROL| Print level                                                          1

 PIMD| Path Integral Molecular Dynamics Protocol
 PIMD| Number of Beads                                                        10
 PIMD| Number of kinetic+NHC integrations                                      1
 PIMD| Transformation Type                                                 STAGE



                      ************* ******** ***********   
                     ************* **********************  
                     ****     **** ****      ***********   
                     ******** ****  *******     ****       
                     *******  ****   *******   ****        
                     ****     ****       ****  ****        
                     ****     **** **********  ****        
                      ****     **** ********    ****       
                     FRONTIERS IN SIMULATION TECHNOLOGY    
                                                           
                     C.J. Mundy, S. Balasubramanian,       
                     Ken Bagchi, J. Hutter, Ari Seitsonen  
                                 Version 0.3               
                                                                           


 MOLECULE| Number of molecule types                                            1
 MOLECULE| Molecule type Molecule name           Molecules           Nose option
 MOLECULE|      1                argon              108                  MASSIVE

 CELL| Reference Cell 
 CELL| Periodic in X direction                                               YES
 CELL| Periodic in Y direction                                               YES
 CELL| Periodic in Z direction                                               YES
 CELL| Poisson Solver                                                   STANDARD
 CELL| Parameters                                    17.1580    0.0000    0.0000
 CELL|                                                0.0000   17.1580    0.0000
 CELL|                                                0.0000    0.0000   17.1580

 MOLECULE| Molecule name                                                   argon
 MOLECULE| Number of atoms                                                     1
 MOLECULE| Number of atom types                                                1
 MOLECULE|                             Atom                  Weight       Charge
 MOLECULE|                             argon               39.94800      0.00000
 FORCE FIELD| Non-bonded interaction parameters
 FORCE FIELD| LJ (12-6)      argon  argon                 epsilon [K]   119.8000
 FORCE FIELD|                                               sigma [A]     3.4050
 FORCE FIELD|                                                rcut [A]     8.4000

 MD| Molecular Dynamics Protocol 
 MD| Ensemble Type                                                           NVT
 MD| Restart Type                                                            ALL
 MD| Number of Time Steps                                                  50000
 MD| Time Step [fs]                                                         5.00
 MD| Temperature [K]                                                       85.00
 MD| Verlet buffer skin [Angstrom]                                          1.00
 MD| Nose-Hoover-Chain parameters 
 MD| Nose-Hoover-Chain length                                                  3
 MD| Nose-Hoover-Chain time constant [fs]                              1000.0000
 MD| Order of Yoshida integrator                                               3
 MD| Number of multiple time steps                                             2
 MD| Print MD information every                                     1000 step(s)
 MD| File type     Print frequency[steps]                             File names
 MD| Coordinates        10000                                          ar108.crd
 MD| Velocities         10000                                          ar108.vel
 MD| Energies           10000                                         ar108.ener
 MD| PotentialEnergies  10000                                          ar108.pot
 MD| Temperature        10000                                         ar108.temp
 MD| Pressure Tensor    10000                                        ar108.ptens
 MD| Dump               10000                                         ar108.dump

 ATOM| No input section &COORD found 
 ATOM| Try to read default file                                      ar108.dat_1
 ATOM| Box parameters [Angstrom]
 ATOM|                                    17.15800        0.00000        0.00000
 ATOM|                                     0.00000       17.15800        0.00000
 ATOM|                                     0.00000        0.00000       17.15800
 ATOM| Number of atoms read                                                  108

 ATOM| No input section &COORD found 
 ATOM| Try to read default file                                      ar108.dat_2
 ATOM| Box parameters [Angstrom]
 ATOM|                                    17.15800        0.00000        0.00000
 ATOM|                                     0.00000       17.15800        0.00000
 ATOM|                                     0.00000        0.00000       17.15800
 ATOM| Number of atoms read                                                  108

 ATOM| No input section &COORD found 
 ATOM| Try to read default file                                      ar108.dat_3
 ATOM| Box parameters [Angstrom]
 ATOM|                                    17.15800        0.00000        0.00000
 ATOM|                                     0.00000       17.15800        0.00000
 ATOM|                                     0.00000        0.00000       17.15800
 ATOM| Number of atoms read                                                  108

 ATOM| No input section &COORD found 
 ATOM| Try to read default file                                      ar108.dat_4
 ATOM| Box parameters [Angstrom]
 ATOM|                                    17.15800        0.00000        0.00000
 ATOM|                                     0.00000       17.15800        0.00000
 ATOM|                                     0.00000        0.00000       17.15800
 ATOM| Number of atoms read                                                  108

 ATOM| No input section &COORD found 
 ATOM| Try to read default file                                      ar108.dat_5
 ATOM| Box parameters [Angstrom]
 ATOM|                                    17.15800        0.00000        0.00000
 ATOM|                                     0.00000       17.15800        0.00000
 ATOM|                                     0.00000        0.00000       17.15800
 ATOM| Number of atoms read                                                  108

 ATOM| No input section &COORD found 
 ATOM| Try to read default file                                      ar108.dat_6
 ATOM| Box parameters [Angstrom]
 ATOM|                                    17.15800        0.00000        0.00000
 ATOM|                                     0.00000       17.15800        0.00000
 ATOM|                                     0.00000        0.00000       17.15800
 ATOM| Number of atoms read                                                  108

 ATOM| No input section &COORD found 
 ATOM| Try to read default file                                      ar108.dat_7
 ATOM| Box parameters [Angstrom]
 ATOM|                                    17.15800        0.00000        0.00000
 ATOM|                                     0.00000       17.15800        0.00000
 ATOM|                                     0.00000        0.00000       17.15800
 ATOM| Number of atoms read                                                  108

 ATOM| No input section &COORD found 
 ATOM| Try to read default file                                      ar108.dat_8
 ATOM| Box parameters [Angstrom]
 ATOM|                                    17.15800        0.00000        0.00000
 ATOM|                                     0.00000       17.15800        0.00000
 ATOM|                                     0.00000        0.00000       17.15800
 ATOM| Number of atoms read                                                  108

 ATOM| No input section &COORD found 
 ATOM| Try to read default file                                      ar108.dat_9
 ATOM| Box parameters [Angstrom]
 ATOM|                                    17.15800        0.00000        0.00000
 ATOM|                                     0.00000       17.15800        0.00000
 ATOM|                                     0.00000        0.00000       17.15800
 ATOM| Number of atoms read                                                  108

 ATOM| No input section &COORD found 
 ATOM| Try to read default file                                     ar108.dat_10
 ATOM| Box parameters [Angstrom]
 ATOM|                                    17.15800        0.00000        0.00000
 ATOM|                                     0.00000       17.15800        0.00000
 ATOM|                                     0.00000        0.00000       17.15800
 ATOM| Number of atoms read                                                  108

 ********************** cell_index: nonbonded neighbor list*********************
 Total # of cells used for Verlet neighbor list                                1
 # of cells in each direction =                                1 X     1 X     1
 ************************** end subroutine cell_list ***************************

 ********************** cell_index: nonbonded neighbor list*********************
 Total # of cells used for Verlet neighbor list                                1
 # of cells in each direction =                                1 X     1 X     1
 ************************** end subroutine cell_list ***************************

 ********************** cell_index: nonbonded neighbor list*********************
 Total # of cells used for Verlet neighbor list                                1
 # of cells in each direction =                                1 X     1 X     1
 ************************** end subroutine cell_list ***************************

 ********************** cell_index: nonbonded neighbor list*********************
 Total # of cells used for Verlet neighbor list                                1
 # of cells in each direction =                                1 X     1 X     1
 ************************** end subroutine cell_list ***************************

 ********************** cell_index: nonbonded neighbor list*********************
 Total # of cells used for Verlet neighbor list                                1
 # of cells in each direction =                                1 X     1 X     1
 ************************** end subroutine cell_list ***************************

 ********************** cell_index: nonbonded neighbor list*********************
 Total # of cells used for Verlet neighbor list                                1
 # of cells in each direction =                                1 X     1 X     1
 ************************** end subroutine cell_list ***************************

 ********************** cell_index: nonbonded neighbor list*********************
 Total # of cells used for Verlet neighbor list                                1
 # of cells in each direction =                                1 X     1 X     1
 ************************** end subroutine cell_list ***************************

 ********************** cell_index: nonbonded neighbor list*********************
 Total # of cells used for Verlet neighbor list                                1
 # of cells in each direction =                                1 X     1 X     1
 ************************** end subroutine cell_list ***************************

 ********************** cell_index: nonbonded neighbor list*********************
 Total # of cells used for Verlet neighbor list                                1
 # of cells in each direction =                                1 X     1 X     1
 ************************** end subroutine cell_list ***************************

 ********************** cell_index: nonbonded neighbor list*********************
 Total # of cells used for Verlet neighbor list                                1
 # of cells in each direction =                                1 X     1 X     1
 ************************** end subroutine cell_list ***************************


 ENERGY| Initialization proceeding


 ******************************** GO CP2K GO! **********************************
 INITIAL POTENTIAL ENERGY[K]           =                          -0.6694003E+05
 INITIAL KINETIC ENERGY[K]             =                           0.1759852E+05
 INITIAL TEMPERATURE[K]                =                           0.8218591E+02
 INITIAL PRESSURE[bar]                 =                           0.5152129E+03
 INITIAL VOLUME[A^3]                   =                           0.5051263E+04
 INITIAL CELL LNTHS[A]      =      0.1715800E+02   0.1715800E+02   0.1715800E+02
 INITIAL CELL ANGLS[deg]    =      0.9000000E+02   0.9000000E+02   0.9000000E+02
 ******************************** GO CP2K GO! **********************************

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                             1000
 CONSERVED QNTY               =                                    0.3530127E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6056419E-04   0.4808298E-04
 POTENTIAL ENERGY[K]          =                   -0.6551661E+05  -0.6633394E+05
 KINETIC ENERGY[K]            =                    0.2114528E+05   0.1430898E+05
 TEMPERATURE[K]               =                    0.8366062E+02   0.8487198E+02
 PRESSURE[bar]                =                    0.4791107E+03   0.4479600E+03
 LIST UPDATES[steps]          =                            44.00           43.35
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                             2000
 CONSERVED QNTY               =                                    0.3529972E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1043575E-03   0.6336478E-04
 POTENTIAL ENERGY[K]          =                   -0.6654621E+05  -0.6658146E+05
 KINETIC ENERGY[K]            =                    0.1319032E+05   0.1407354E+05
 TEMPERATURE[K]               =                    0.8153636E+02   0.8508192E+02
 PRESSURE[bar]                =                    0.3899411E+03   0.3933553E+03
 LIST UPDATES[steps]          =                            44.00           43.35
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                             3000
 CONSERVED QNTY               =                                    0.3530207E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3787542E-04   0.6466827E-04
 POTENTIAL ENERGY[K]          =                   -0.6443301E+05  -0.6659540E+05
 KINETIC ENERGY[K]            =                    0.1598569E+05   0.1399667E+05
 TEMPERATURE[K]               =                    0.8192799E+02   0.8508654E+02
 PRESSURE[bar]                =                    0.5857723E+03   0.3772938E+03
 LIST UPDATES[steps]          =                            45.00           43.69
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                             4000
 CONSERVED QNTY               =                                    0.3530187E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4342609E-04   0.5605145E-04
 POTENTIAL ENERGY[K]          =                   -0.6647601E+05  -0.6646205E+05
 KINETIC ENERGY[K]            =                    0.1593578E+05   0.1410005E+05
 TEMPERATURE[K]               =                    0.8537122E+02   0.8505793E+02
 PRESSURE[bar]                =                    0.3366095E+03   0.3911254E+03
 LIST UPDATES[steps]          =                            42.00           43.67
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                             5000
 CONSERVED QNTY               =                                    0.3530414E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2092696E-04   0.4903208E-04
 POTENTIAL ENERGY[K]          =                   -0.6615354E+05  -0.6652138E+05
 KINETIC ENERGY[K]            =                    0.1417136E+05   0.1399581E+05
 TEMPERATURE[K]               =                    0.8501259E+02   0.8508002E+02
 PRESSURE[bar]                =                    0.4926265E+03   0.3844076E+03
 LIST UPDATES[steps]          =                            43.00           43.67
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                             6000
 CONSERVED QNTY               =                                    0.3530414E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2093660E-04   0.4296541E-04
 POTENTIAL ENERGY[K]          =                   -0.6659956E+05  -0.6652980E+05
 KINETIC ENERGY[K]            =                    0.5095322E+04   0.1398007E+05
 TEMPERATURE[K]               =                    0.8789435E+02   0.8507010E+02
 PRESSURE[bar]                =                    0.3514171E+03   0.3829808E+03
 LIST UPDATES[steps]          =                            45.00           43.58
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                             7000
 CONSERVED QNTY               =                                    0.3530377E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1043044E-04   0.3860310E-04
 POTENTIAL ENERGY[K]          =                   -0.6759000E+05  -0.6658974E+05
 KINETIC ENERGY[K]            =                    0.1309961E+05   0.1398421E+05
 TEMPERATURE[K]               =                    0.8398587E+02   0.8506919E+02
 PRESSURE[bar]                =                    0.1464797E+03   0.3783840E+03
 LIST UPDATES[steps]          =                            45.00           43.44
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                             8000
 CONSERVED QNTY               =                                    0.3530463E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3471826E-04   0.3890752E-04
 POTENTIAL ENERGY[K]          =                   -0.6667282E+05  -0.6668627E+05
 KINETIC ENERGY[K]            =                    0.2027424E+05   0.1403282E+05
 TEMPERATURE[K]               =                    0.8678983E+02   0.8506261E+02
 PRESSURE[bar]                =                    0.3030765E+03   0.3597902E+03
 LIST UPDATES[steps]          =                            42.00           43.43
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                             9000
 CONSERVED QNTY               =                                    0.3530373E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9078905E-05   0.3745596E-04
 POTENTIAL ENERGY[K]          =                   -0.6830579E+05  -0.6675896E+05
 KINETIC ENERGY[K]            =                    0.1514659E+05   0.1407087E+05
 TEMPERATURE[K]               =                    0.8704238E+02   0.8504633E+02
 PRESSURE[bar]                =                    0.8747327E+02   0.3462343E+03
 LIST UPDATES[steps]          =                            43.00           43.43
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            10000
 CONSERVED QNTY               =                                    0.3530311E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8461890E-05   0.3471838E-04
 POTENTIAL ENERGY[K]          =                   -0.6674676E+05  -0.6676602E+05
 KINETIC ENERGY[K]            =                    0.1487493E+05   0.1411629E+05
 TEMPERATURE[K]               =                    0.8643624E+02   0.8503145E+02
 PRESSURE[bar]                =                    0.4487817E+03   0.3491587E+03
 LIST UPDATES[steps]          =                            42.00           43.47
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            11000
 CONSERVED QNTY               =                                    0.3530342E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4033718E-06   0.3236626E-04
 POTENTIAL ENERGY[K]          =                   -0.6737853E+05  -0.6674446E+05
 KINETIC ENERGY[K]            =                    0.1697326E+05   0.1414282E+05
 TEMPERATURE[K]               =                    0.8367090E+02   0.8502859E+02
 PRESSURE[bar]                =                    0.3262058E+03   0.3530873E+03
 LIST UPDATES[steps]          =                            42.00           43.46
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            12000
 CONSERVED QNTY               =                                    0.3530403E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1784269E-04   0.3043667E-04
 POTENTIAL ENERGY[K]          =                   -0.6696613E+05  -0.6673746E+05
 KINETIC ENERGY[K]            =                    0.1401434E+05   0.1417643E+05
 TEMPERATURE[K]               =                    0.8454238E+02   0.8500009E+02
 PRESSURE[bar]                =                    0.2812086E+03   0.3536226E+03
 LIST UPDATES[steps]          =                            43.00           43.45
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            13000
 CONSERVED QNTY               =                                    0.3530338E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7371758E-06   0.2887810E-04
 POTENTIAL ENERGY[K]          =                   -0.6839687E+05  -0.6675352E+05
 KINETIC ENERGY[K]            =                    0.1827450E+05   0.1415793E+05
 TEMPERATURE[K]               =                    0.8493902E+02   0.8500932E+02
 PRESSURE[bar]                =                    0.1636080E+03   0.3497840E+03
 LIST UPDATES[steps]          =                            44.00           43.43
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            14000
 CONSERVED QNTY               =                                    0.3530318E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6356446E-05   0.2735499E-04
 POTENTIAL ENERGY[K]          =                   -0.6877619E+05  -0.6678296E+05
 KINETIC ENERGY[K]            =                    0.1562681E+05   0.1418067E+05
 TEMPERATURE[K]               =                    0.8654124E+02   0.8499479E+02
 PRESSURE[bar]                =                   -0.6315208E+02   0.3458842E+03
 LIST UPDATES[steps]          =                            44.00           43.41
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            15000
 CONSERVED QNTY               =                                    0.3530283E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1620058E-04   0.2635998E-04
 POTENTIAL ENERGY[K]          =                   -0.6620832E+05  -0.6678413E+05
 KINETIC ENERGY[K]            =                    0.1400132E+05   0.1419340E+05
 TEMPERATURE[K]               =                    0.8097857E+02   0.8499977E+02
 PRESSURE[bar]                =                    0.4406354E+03   0.3475425E+03
 LIST UPDATES[steps]          =                            43.00           43.38
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            16000
 CONSERVED QNTY               =                                    0.3530396E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1563233E-04   0.2526877E-04
 POTENTIAL ENERGY[K]          =                   -0.6900185E+05  -0.6680461E+05
 KINETIC ENERGY[K]            =                    0.1448200E+05   0.1416959E+05
 TEMPERATURE[K]               =                    0.8355072E+02   0.8500412E+02
 PRESSURE[bar]                =                   -0.1020860E+02   0.3428858E+03
 LIST UPDATES[steps]          =                            48.00           43.40
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            17000
 CONSERVED QNTY               =                                    0.3530473E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3765047E-04   0.2496167E-04
 POTENTIAL ENERGY[K]          =                   -0.6701114E+05  -0.6684778E+05
 KINETIC ENERGY[K]            =                    0.1087612E+05   0.1416427E+05
 TEMPERATURE[K]               =                    0.8241957E+02   0.8500740E+02
 PRESSURE[bar]                =                    0.2632342E+03   0.3349714E+03
 LIST UPDATES[steps]          =                            46.00           43.42
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            18000
 CONSERVED QNTY               =                                    0.3530511E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4838785E-04   0.2510278E-04
 POTENTIAL ENERGY[K]          =                   -0.6722037E+05  -0.6681563E+05
 KINETIC ENERGY[K]            =                    0.8921019E+04   0.1418276E+05
 TEMPERATURE[K]               =                    0.8864997E+02   0.8499694E+02
 PRESSURE[bar]                =                    0.2171362E+03   0.3400910E+03
 LIST UPDATES[steps]          =                            43.00           43.41
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            19000
 CONSERVED QNTY               =                                    0.3530412E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2025438E-04   0.2449937E-04
 POTENTIAL ENERGY[K]          =                   -0.6598698E+05  -0.6684250E+05
 KINETIC ENERGY[K]            =                    0.1107306E+05   0.1417429E+05
 TEMPERATURE[K]               =                    0.8403135E+02   0.8500435E+02
 PRESSURE[bar]                =                    0.4972102E+03   0.3354739E+03
 LIST UPDATES[steps]          =                            46.00           43.41
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            20000
 CONSERVED QNTY               =                                    0.3530248E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2628503E-04   0.2416285E-04
 POTENTIAL ENERGY[K]          =                   -0.6748386E+05  -0.6684855E+05
 KINETIC ENERGY[K]            =                    0.1103394E+05   0.1416404E+05
 TEMPERATURE[K]               =                    0.8788349E+02   0.8500841E+02
 PRESSURE[bar]                =                    0.2338145E+03   0.3329069E+03
 LIST UPDATES[steps]          =                            37.00           43.38
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            21000
 CONSERVED QNTY               =                                    0.3530286E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1531484E-04   0.2423396E-04
 POTENTIAL ENERGY[K]          =                   -0.6633031E+05  -0.6685887E+05
 KINETIC ENERGY[K]            =                    0.1888997E+05   0.1416630E+05
 TEMPERATURE[K]               =                    0.8962075E+02   0.8500523E+02
 PRESSURE[bar]                =                    0.4599009E+03   0.3315516E+03
 LIST UPDATES[steps]          =                            41.00           43.40
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            22000
 CONSERVED QNTY               =                                    0.3530046E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8327342E-04   0.2579708E-04
 POTENTIAL ENERGY[K]          =                   -0.6528545E+05  -0.6686959E+05
 KINETIC ENERGY[K]            =                    0.1469814E+05   0.1417061E+05
 TEMPERATURE[K]               =                    0.8023616E+02   0.8500542E+02
 PRESSURE[bar]                =                    0.5768986E+03   0.3298239E+03
 LIST UPDATES[steps]          =                            47.00           43.38
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            23000
 CONSERVED QNTY               =                                    0.3530083E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7293275E-04   0.2927689E-04
 POTENTIAL ENERGY[K]          =                   -0.6563887E+05  -0.6685733E+05
 KINETIC ENERGY[K]            =                    0.1213642E+05   0.1418122E+05
 TEMPERATURE[K]               =                    0.7863994E+02   0.8500461E+02
 PRESSURE[bar]                =                    0.3959705E+03   0.3325877E+03
 LIST UPDATES[steps]          =                            44.00           43.37
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            24000
 CONSERVED QNTY               =                                    0.3530258E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2321572E-04   0.3020846E-04
 POTENTIAL ENERGY[K]          =                   -0.6725819E+05  -0.6684935E+05
 KINETIC ENERGY[K]            =                    0.1628144E+05   0.1417947E+05
 TEMPERATURE[K]               =                    0.7977622E+02   0.8500868E+02
 PRESSURE[bar]                =                    0.2242710E+03   0.3331901E+03
 LIST UPDATES[steps]          =                            42.00           43.38
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            25000
 CONSERVED QNTY               =                                    0.3530419E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2231878E-04   0.2951281E-04
 POTENTIAL ENERGY[K]          =                   -0.6702731E+05  -0.6684454E+05
 KINETIC ENERGY[K]            =                    0.1060810E+05   0.1418828E+05
 TEMPERATURE[K]               =                    0.8814267E+02   0.8500399E+02
 PRESSURE[bar]                =                    0.3753503E+03   0.3342688E+03
 LIST UPDATES[steps]          =                            45.00           43.37
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            26000
 CONSERVED QNTY               =                                    0.3530558E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6153245E-04   0.3029452E-04
 POTENTIAL ENERGY[K]          =                   -0.6832929E+05  -0.6683480E+05
 KINETIC ENERGY[K]            =                    0.1584116E+05   0.1418541E+05
 TEMPERATURE[K]               =                    0.8729102E+02   0.8500977E+02
 PRESSURE[bar]                =                    0.8892872E+02   0.3348715E+03
 LIST UPDATES[steps]          =                            42.00           43.37
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            27000
 CONSERVED QNTY               =                                    0.3530567E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6407200E-04   0.3132771E-04
 POTENTIAL ENERGY[K]          =                   -0.6488273E+05  -0.6681909E+05
 KINETIC ENERGY[K]            =                    0.1376819E+05   0.1418902E+05
 TEMPERATURE[K]               =                    0.8311586E+02   0.8500698E+02
 PRESSURE[bar]                =                    0.5203417E+03   0.3367114E+03
 LIST UPDATES[steps]          =                            39.00           43.35
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            28000
 CONSERVED QNTY               =                                    0.3530516E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4983947E-04   0.3241796E-04
 POTENTIAL ENERGY[K]          =                   -0.6741568E+05  -0.6680592E+05
 KINETIC ENERGY[K]            =                    0.9886720E+04   0.1419816E+05
 TEMPERATURE[K]               =                    0.8312306E+02   0.8500554E+02
 PRESSURE[bar]                =                    0.2513707E+03   0.3393746E+03
 LIST UPDATES[steps]          =                            43.00           43.36
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            29000
 CONSERVED QNTY               =                                    0.3530584E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6911990E-04   0.3352299E-04
 POTENTIAL ENERGY[K]          =                   -0.6467870E+05  -0.6677932E+05
 KINETIC ENERGY[K]            =                    0.1350596E+05   0.1419051E+05
 TEMPERATURE[K]               =                    0.8694167E+02   0.8501467E+02
 PRESSURE[bar]                =                    0.7410147E+03   0.3439107E+03
 LIST UPDATES[steps]          =                            41.00           43.35
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            30000
 CONSERVED QNTY               =                                    0.3530646E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8658142E-04   0.3525464E-04
 POTENTIAL ENERGY[K]          =                   -0.6711609E+05  -0.6676043E+05
 KINETIC ENERGY[K]            =                    0.1220729E+05   0.1419998E+05
 TEMPERATURE[K]               =                    0.8975806E+02   0.8501145E+02
 PRESSURE[bar]                =                    0.3882923E+03   0.3479357E+03
 LIST UPDATES[steps]          =                            43.00           43.35
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            31000
 CONSERVED QNTY               =                                    0.3530673E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9418200E-04   0.3612608E-04
 POTENTIAL ENERGY[K]          =                   -0.6675295E+05  -0.6676729E+05
 KINETIC ENERGY[K]            =                    0.1632749E+05   0.1421296E+05
 TEMPERATURE[K]               =                    0.8426587E+02   0.8500744E+02
 PRESSURE[bar]                =                    0.4348230E+03   0.3476476E+03
 LIST UPDATES[steps]          =                            45.00           43.34
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            32000
 CONSERVED QNTY               =                                    0.3530621E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7951391E-04   0.3827896E-04
 POTENTIAL ENERGY[K]          =                   -0.6793115E+05  -0.6676536E+05
 KINETIC ENERGY[K]            =                    0.1368856E+05   0.1420817E+05
 TEMPERATURE[K]               =                    0.8873525E+02   0.8501120E+02
 PRESSURE[bar]                =                    0.2145553E+03   0.3480540E+03
 LIST UPDATES[steps]          =                            40.00           43.34
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            33000
 CONSERVED QNTY               =                                    0.3530601E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7386416E-04   0.3907386E-04
 POTENTIAL ENERGY[K]          =                   -0.6574482E+05  -0.6676987E+05
 KINETIC ENERGY[K]            =                    0.1531868E+05   0.1420783E+05
 TEMPERATURE[K]               =                    0.8232104E+02   0.8501219E+02
 PRESSURE[bar]                =                    0.5522730E+03   0.3473277E+03
 LIST UPDATES[steps]          =                            46.00           43.35
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            34000
 CONSERVED QNTY               =                                    0.3530727E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1094050E-03   0.4035714E-04
 POTENTIAL ENERGY[K]          =                   -0.6631924E+05  -0.6676193E+05
 KINETIC ENERGY[K]            =                    0.1155359E+05   0.1420387E+05
 TEMPERATURE[K]               =                    0.8312320E+02   0.8501566E+02
 PRESSURE[bar]                =                    0.3315518E+03   0.3480811E+03
 LIST UPDATES[steps]          =                            44.00           43.34
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            35000
 CONSERVED QNTY               =                                    0.3530791E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1275761E-03   0.4259980E-04
 POTENTIAL ENERGY[K]          =                   -0.6709030E+05  -0.6677183E+05
 KINETIC ENERGY[K]            =                    0.1479056E+05   0.1419469E+05
 TEMPERATURE[K]               =                    0.8474363E+02   0.8501967E+02
 PRESSURE[bar]                =                    0.2366168E+03   0.3457277E+03
 LIST UPDATES[steps]          =                            46.00           43.35
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            36000
 CONSERVED QNTY               =                                    0.3530857E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1463917E-03   0.4511432E-04
 POTENTIAL ENERGY[K]          =                   -0.6549215E+05  -0.6676860E+05
 KINETIC ENERGY[K]            =                    0.1121911E+05   0.1419881E+05
 TEMPERATURE[K]               =                    0.7867341E+02   0.8502084E+02
 PRESSURE[bar]                =                    0.5497275E+03   0.3468850E+03
 LIST UPDATES[steps]          =                            42.00           43.36
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            37000
 CONSERVED QNTY               =                                    0.3530867E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1490594E-03   0.4747682E-04
 POTENTIAL ENERGY[K]          =                   -0.6493492E+05  -0.6675095E+05
 KINETIC ENERGY[K]            =                    0.1189870E+05   0.1419618E+05
 TEMPERATURE[K]               =                    0.8659715E+02   0.8502187E+02
 PRESSURE[bar]                =                    0.5597132E+03   0.3494494E+03
 LIST UPDATES[steps]          =                            43.00           43.37
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            38000
 CONSERVED QNTY               =                                    0.3530925E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1656077E-03   0.5025801E-04
 POTENTIAL ENERGY[K]          =                   -0.6600224E+05  -0.6673629E+05
 KINETIC ENERGY[K]            =                    0.1975510E+05   0.1419761E+05
 TEMPERATURE[K]               =                    0.8901635E+02   0.8502244E+02
 PRESSURE[bar]                =                    0.4122843E+03   0.3518780E+03
 LIST UPDATES[steps]          =                            39.00           43.34
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            39000
 CONSERVED QNTY               =                                    0.3530740E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1130839E-03   0.5237247E-04
 POTENTIAL ENERGY[K]          =                   -0.6682847E+05  -0.6673073E+05
 KINETIC ENERGY[K]            =                    0.1461606E+05   0.1419727E+05
 TEMPERATURE[K]               =                    0.8135423E+02   0.8501824E+02
 PRESSURE[bar]                =                    0.3617319E+03   0.3532751E+03
 LIST UPDATES[steps]          =                            42.00           43.34
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            40000
 CONSERVED QNTY               =                                    0.3530769E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1214220E-03   0.5396714E-04
 POTENTIAL ENERGY[K]          =                   -0.6695992E+05  -0.6674770E+05
 KINETIC ENERGY[K]            =                    0.1862843E+05   0.1419566E+05
 TEMPERATURE[K]               =                    0.8337127E+02   0.8501665E+02
 PRESSURE[bar]                =                    0.2298768E+03   0.3498868E+03
 LIST UPDATES[steps]          =                            42.00           43.33
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            41000
 CONSERVED QNTY               =                                    0.3530830E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1385326E-03   0.5580585E-04
 POTENTIAL ENERGY[K]          =                   -0.6692283E+05  -0.6675512E+05
 KINETIC ENERGY[K]            =                    0.1601749E+05   0.1419706E+05
 TEMPERATURE[K]               =                    0.8348159E+02   0.8501572E+02
 PRESSURE[bar]                =                    0.2666119E+03   0.3480454E+03
 LIST UPDATES[steps]          =                            40.00           43.33
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            42000
 CONSERVED QNTY               =                                    0.3530816E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1348442E-03   0.5795372E-04
 POTENTIAL ENERGY[K]          =                   -0.6740393E+05  -0.6675739E+05
 KINETIC ENERGY[K]            =                    0.1822447E+05   0.1419312E+05
 TEMPERATURE[K]               =                    0.8489765E+02   0.8501823E+02
 PRESSURE[bar]                =                    0.1765656E+03   0.3471571E+03
 LIST UPDATES[steps]          =                            43.00           43.32
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            43000
 CONSERVED QNTY               =                                    0.3530923E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1648944E-03   0.6024124E-04
 POTENTIAL ENERGY[K]          =                   -0.6631610E+05  -0.6675856E+05
 KINETIC ENERGY[K]            =                    0.7793536E+04   0.1419391E+05
 TEMPERATURE[K]               =                    0.8734629E+02   0.8501690E+02
 PRESSURE[bar]                =                    0.3540823E+03   0.3468192E+03
 LIST UPDATES[steps]          =                            42.00           43.32
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            44000
 CONSERVED QNTY               =                                    0.3530935E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1682804E-03   0.6247485E-04
 POTENTIAL ENERGY[K]          =                   -0.6524781E+05  -0.6675967E+05
 KINETIC ENERGY[K]            =                    0.4930324E+04   0.1420293E+05
 TEMPERATURE[K]               =                    0.8674714E+02   0.8501307E+02
 PRESSURE[bar]                =                    0.5778855E+03   0.3457828E+03
 LIST UPDATES[steps]          =                            39.00           43.33
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            45000
 CONSERVED QNTY               =                                    0.3531072E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2072075E-03   0.6528762E-04
 POTENTIAL ENERGY[K]          =                   -0.6750399E+05  -0.6675884E+05
 KINETIC ENERGY[K]            =                    0.1114222E+05   0.1421234E+05
 TEMPERATURE[K]               =                    0.8760394E+02   0.8500683E+02
 PRESSURE[bar]                =                    0.2062204E+03   0.3461156E+03
 LIST UPDATES[steps]          =                            46.00           43.32
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            46000
 CONSERVED QNTY               =                                    0.3531083E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2103764E-03   0.6873183E-04
 POTENTIAL ENERGY[K]          =                   -0.6769126E+05  -0.6676050E+05
 KINETIC ENERGY[K]            =                    0.1029984E+05   0.1421097E+05
 TEMPERATURE[K]               =                    0.8772539E+02   0.8500598E+02
 PRESSURE[bar]                =                    0.1247285E+03   0.3453458E+03
 LIST UPDATES[steps]          =                            39.00           43.34
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            47000
 CONSERVED QNTY               =                                    0.3531262E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2610477E-03   0.7237404E-04
 POTENTIAL ENERGY[K]          =                   -0.6749770E+05  -0.6676166E+05
 KINETIC ENERGY[K]            =                    0.1421025E+05   0.1420674E+05
 TEMPERATURE[K]               =                    0.8304772E+02   0.8500880E+02
 PRESSURE[bar]                =                    0.1852060E+03   0.3444006E+03
 LIST UPDATES[steps]          =                            43.00           43.33
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            48000
 CONSERVED QNTY               =                                    0.3531242E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2554264E-03   0.7626025E-04
 POTENTIAL ENERGY[K]          =                   -0.6676730E+05  -0.6676488E+05
 KINETIC ENERGY[K]            =                    0.1316181E+05   0.1420266E+05
 TEMPERATURE[K]               =                    0.8812977E+02   0.8501143E+02
 PRESSURE[bar]                =                    0.3793571E+03   0.3441642E+03
 LIST UPDATES[steps]          =                            44.00           43.34
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            49000
 CONSERVED QNTY               =                                    0.3531334E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2814770E-03   0.8049420E-04
 POTENTIAL ENERGY[K]          =                   -0.6628458E+05  -0.6677025E+05
 KINETIC ENERGY[K]            =                    0.1914764E+05   0.1419716E+05
 TEMPERATURE[K]               =                    0.8528163E+02   0.8501534E+02
 PRESSURE[bar]                =                    0.5270254E+03   0.3441910E+03
 LIST UPDATES[steps]          =                            43.00           43.33
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                            50000
 CONSERVED QNTY               =                                    0.3531535E+06

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3383783E-03   0.8478973E-04
 POTENTIAL ENERGY[K]          =                   -0.6731988E+05  -0.6677567E+05
 KINETIC ENERGY[K]            =                    0.1711837E+05   0.1419812E+05
 TEMPERATURE[K]               =                    0.8879825E+02   0.8501343E+02
 PRESSURE[bar]                =                    0.3030817E+03   0.3435119E+03
 LIST UPDATES[steps]          =                            44.00           43.32
 *******************************************************************************


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                        CALLS  CPU TIME T  PERFORMANCE   ELAPSED TIME
 CP2K                                  1   5961.70 I       ---           5967.33
 CNTL_WORK                             1   5961.54 I       ---           5967.15
 VELOCITY VERLET                   50000   5879.59 I       ---           5884.99
 FORCE                            500010   4075.22 I       ---           4078.72
 NONBOND                          500010   3253.92 E  52.6 Mflops        3256.55
 LNHC                            1000000   1683.49 I  70.4 Mflops        1684.44
 LIST_CONTROL                     500010    762.05 I       ---            762.76
 VERLET_LIST                       13960    743.46 I  72.8 KIs            744.12
 -------------------------------------------------------------------------------


  **** **** ******  **  PROGRAM ENDED AT                Wed Oct 23 20:42:50 2002
 ***** ** ***  *** **   PROGRAM RAN ON                                   master2
 **    ****   ******    PROGRAM RAN BY                                          
 ***** **    ** ** **   PROGRAM PROCESS ID                                 31147
  **** **  *******  **  PROGRAM RAN IN         /redhouse/hforbert/CP2K/Pimd/test

