 
  **** **** ******  **  PROGRAM STARTED AT              Mon Oct 14 17:43:11 2002
 ***** ** ***  *** **   PROGRAM STARTED ON                                    ka
 **    ****   ******    PROGRAM STARTED BY                                gloria
 ***** **    ** ** **   PROGRAM PROCESS ID                                 29720
  **** **  *******  **  PROGRAM STARTED IN 
                                      /home/chem/gloria/CP2K/CP2K/tests/KG/Water
 
 CP2K| Program compiled at                          Fri Oct 11 17:49:09 DFT 2002
 CP2K| Program compiled on                                                    ka
 CP2K| Program compiled for                                           AIX-POWER2
 CP2K| Program name                                                           KG
 CP2K| Input file name                                                     input
 CP2K| Project name                                                        water
 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                                                         DEBUG
 CONTROL| Unit type                                                       ATOMIC
 CONTROL| Use of symmetry                                                     No
 CONTROL| Path Integrals                                                      No
 CONTROL| Set file name                                                water.set
 CONTROL| Data file name                                               water.dat
 CONTROL| Topology file name                                           water.top
 CONTROL| Print level                                                          1


 DFT| Force calculation                                                       NO
 DFT| Cutoffs: density                                               0.10000E-09
 DFT|          gradient                                              0.10000E-07
 DFT| XC mesh (PW density)                                               default
 FUNCTIONAL| Exchange Functional                                            NONE
 FUNCTIONAL| Correlation Functional                                         PADE
              S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)

 KG| Method:                                                            KG_NOPOL
 KG| Number of grid levels:                                                    1
 KG| Density cutoff [a.u.]:                                                  5.0
 KG| Grid level progression factor:                                          2.0
 KG| Relative density cutoff [a.u.]:                                        25.0
 KG| Interaction thresholds: eps_pgf_orb:                                1.0E-07
 KG|                         eps_core_charge:                            1.0E-08
 KG|                         eps_rho_gspace:                             1.0E-08
 KG|                         eps_rho_rspace:                             1.0E-08
 KG|                         eps_gvg_rspace:                             1.0E-07

 MOLECULE| Number of molecule types                                            1
 MOLECULE| Molecule type Molecule name           Molecules           Nose option
 MOLECULE|      1                water                2                   GLOBAL

 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                                    15.0000    0.0000    0.0000
 CELL|                                                0.0000   15.0000    0.0000
 CELL|                                                0.0000    0.0000   15.0000

 MOLECULE| Molecule name                                                   water
 MOLECULE| Number of atoms                                                     3
 MOLECULE| Number of atom types                                                2
 MOLECULE|                             Atom                  Weight       Charge
 MOLECULE|                             O                   15.99400     -0.84760
 MOLECULE|                             H                    1.00794      0.42380
 MOLECULE|                             H                    1.00794      0.42380
 MOLECULE| Number of 3x3 constraints                                           1
 MOLECULE|                                                            [ 1- 2- 3]
 FORCE FIELD| Non-bonded interaction parameters
 FORCE FIELD| LJ (12-6)      O      O                     epsilon [K]    78.1980
 FORCE FIELD|                                               sigma [A]     3.1660
 FORCE FIELD|                                                rcut [A]    10.0000
 FORCE FIELD| LJ (12-6)      O      H                     epsilon [K]     0.0000
 FORCE FIELD|                                               sigma [A]     3.3052
 FORCE FIELD|                                                rcut [A]     8.0000
 FORCE FIELD| LJ (12-6)      H      H                     epsilon [K]     0.0000
 FORCE FIELD|                                               sigma [A]     3.6705
 FORCE FIELD|                                                rcut [A]     5.0000

 FORCE FIELD| Distance constraints 
 FORCE FIELD| Constraint:     distco     1                                1.0000
 FORCE FIELD| Constraint:     distco     2                                1.6330

 MD| Molecular Dynamics Protocol 
 MD| Ensemble Type                                                           NVT
 MD| Restart Type                                                         POSVEL
 MD| Number of Time Steps                                                     10
 MD| Time Step [fs]                                                         2.50
 MD| Temperature [K]                                                      277.00
 MD| Verlet buffer skin [Angstrom]                                          1.00
 MD| Nose-Hoover-Chain parameters 
 MD| Nose-Hoover-Chain length                                                  1
 MD| Nose-Hoover-Chain time constant [fs]                              1000.0000
 MD| Order of Yoshida integrator                                               3
 MD| Number of multiple time steps                                             2
 MD| Constraints activated 
 MD| Tolerance for shake                                              0.1000E-09
 MD| Print MD information every                                        1 step(s)
 MD| File type     Print frequency[steps]                             File names
 MD| Coordinates           10                                          water.crd
 MD| Velocities            10                                          water.vel
 MD| Energies              10                                         water.ener
 MD| Temperature           10                                         water.temp
 MD| Pressure Tensor       10                                        water.ptens
 MD| Dump                  10                                         water.dump
 
 ATOM| Read pos/vel/eta from file                                      water.dat
 ATOM| Box parameters [Angstrom]
 ATOM|                                    15.00000        0.00000        0.00000
 ATOM|                                     0.00000       15.00000        0.00000
 ATOM|                                     0.00000        0.00000       15.00000
 ATOM| Number of atoms read                                                    6



 BASIS SET INFORMATION (Unnormalised Gaussian-type functions)

  1. Atomic kind: O

   - GTO basis set information

     GTO basis set name: KG-PDM-BARKER

     Set   Shell     n   l            Exponent    Coefficient

       1       1     1   0            1.324000      -4.034000
                                      0.590000       1.789000
                                      0.485000      -4.729000

  2. Atomic kind: H

   - GTO basis set information

     GTO basis set name: KG-PDM-BARKER

     Set   Shell     n   l            Exponent    Coefficient

       1       1     1   0            1.456000      -0.186000
                                      0.501000      -0.196000
                                      0.203000      -0.024000


 ATOMIC KIND INFORMATION

  1. Atomic kind: O

     Number of atoms of this atomic kind in the cell:      2

   - Orbital basis set information

     Orbital basis set name: KG-PDM-BARKER

     Number of orbital shell sets:                 1
     Number of orbital shells:                     1
     Number of primitive Cartesian functions:      3
     Number of Cartesian basis functions:          1
     Number of spherical basis functions:          1

     Normalised Cartesian orbitals

     Set   Shell   Orbital            Exponent    Coefficient

       1       1    1s                1.324000      -1.103680
                                      0.590000       0.145601
                                      0.485000      -0.286851


   - Potential information

     Potential name: EPC

     Description: effective point charge potential

     Atomic Effective Charge:    6.282000

     Gaussian exponent of the core charge distribution:     0.440000

  2. Atomic kind: H

     Number of atoms of this atomic kind in the cell:      4

   - Orbital basis set information

     Orbital basis set name: KG-PDM-BARKER

     Number of orbital shell sets:                 1
     Number of orbital shells:                     1
     Number of primitive Cartesian functions:      3
     Number of Cartesian basis functions:          1
     Number of spherical basis functions:          1

     Normalised Cartesian orbitals

     Set   Shell   Orbital            Exponent    Coefficient

       1       1    1s                1.456000      -0.058685
                                      0.501000      -0.012482
                                      0.203000      -0.000394


   - Potential information

     Potential name: EPC

     Description: effective point charge potential

     Atomic Effective Charge:    0.752000

     Gaussian exponent of the core charge distribution:     0.440000


 RADII OF THE ORBITAL BASIS IN BOHR

  Kind   Label       Radius

     1   O          5.536999
     2   H          6.386360


 RADII OF THE SHELL SETS OF THE ORBITAL BASIS IN BOHR

  Kind   Label   Set       Radius

     1   O         1      5.536999

     2   H         1      6.386360


 RADII OF THE PRIMITIVE GAUSSIAN FUNCTIONS OF THE ORBITAL BASIS IN BOHR

  Kind   Label   Set       Radius

     1   O         1      3.499757
                          4.904375
                          5.536999

     2   H         1      3.020367
                          4.839672
                          6.386360


 RADII OF THE CORE CHARGE DISTRIBUTIONS IN BOHR

  Kind   Label       Radius

     1   O          6.272198
     2   H          5.875043
                ***************************************************
                                   BEGIN KIM-GORDON DEBUG
                ***************************************************
 DO YOU WANT TO DEBUG YOUR G-SPACE INTERACTIONS (1=yes)?
1
1
 DELTA ( changed to default ) =                                         0.000010
 G-SPACE ANA ENERGY =                                          2.71035203156    
 G-SPACE DBG ENERGY =                                          2.71035203156    

 DO YOU WANT TO GET THE FORCES ON ALL PARTICLES (FILE=gspace, 1=yes)?
1
MAXIMUM ABSOLUTE ERROR =                                      0.985943775073E-04
MAXIMUM RELATIVE ERROR =                                      0.738843470800E-02
 PARTICLE WITH MAX ABSOLUTE ERROR IS                                           5
 F ANA G-SPACE =     -0.248452976756E-01 -0.133444202194E-01  0.262648808310E-03
 F NUM G-SPACE =     -0.248709229499E-01 -0.134430145969E-01  0.262647288336E-03
PARTICLE WITH MAX RELATIVE ERROR IS                                            5
 F ANA G-SPACE =     -0.248452976756E-01 -0.133444202194E-01  0.262648808310E-03
 F NUM G-SPACE =     -0.248709229499E-01 -0.134430145969E-01  0.262647288336E-03
 DO YOU WANT TO DEBUG YOUR THOMASFERMI INTERACTIONS (1=yes)?
1
 ENTER A DELTA LESS THAN 1
1
 DELTA ( changed to default ) =                                         0.000010
 TH-FERMI ANA ENERGY =                                         21.1143082418    
 TH-FERMI DBG ENERGY =                                         21.1143082418    

 DO YOU WANT TO GET THE FORCES ON ALL PARTICLES (FILE=part_tf, 1=yes)?
1
MAXIMUM ABSOLUTE ERROR =                                      0.498103017257E-04
MAXIMUM RELATIVE ERROR =                                      0.544292224271E-03
 PARTICLE WITH MAX ABSOLUTE ERROR IS                                           4
 F ANA TF =           0.872901291529      0.201837849528      0.169459220732    
 F NUM TF =           0.872951101830      0.201837852512      0.169459224093    
PARTICLE WITH MAX RELATIVE ERROR IS                                            3
 F ANA TF =          -0.351124016349E-01  0.390259253093      0.186751381974E-01
 F NUM TF =          -0.350932902277E-01  0.390259258776      0.186751435038E-01
 DO YOU WANT TO DEBUG YOUR XC INTERACTIONS (1=yes)?
1
 ENTER A DELTA LESS THAN 1
1
 DELTA ( changed to default ) =                                         0.000010
 XC ANA ENERGY =                                              -8.91655566262    
 XC DBG ENERGY =                                              -8.91655566262    

 DO YOU WANT TO GET THE FORCES ON ALL PARTICLES (FILE=part_xc, 1=yes)?
1
MAXIMUM ABSOLUTE ERROR =                                      0.228701793790E-04
MAXIMUM RELATIVE ERROR =                                      0.201653438798E-02
 PARTICLE WITH MAX ABSOLUTE ERROR IS                                           3
 F ANA XC =           0.113413287248E-01 -0.821165066317E-01 -0.618117727755E-02
 F NUM XC =           0.113184585455E-01 -0.821165108672E-01 -0.618117670453E-02
PARTICLE WITH MAX RELATIVE ERROR IS                                            3
 F ANA XC =           0.113413287248E-01 -0.821165066317E-01 -0.618117727755E-02
 F NUM XC =           0.113184585455E-01 -0.821165108672E-01 -0.618117670453E-02
 DO YOU WANT TO DEBUG CORE CHARGE RSPACE INTERACTIONS (1=yes)?
1
 ENTER A DELTA LESS THAN 1
1
 DELTA ( changed to default ) =                                         0.000010
 RSPACE ANA ENERGY =                                           8.59714095397    
 RSPACE DBG ENERGY =                                           8.59714095397    

 DO YOU WANT TO GET THE FORCES ON ALL PARTICLES (FILE=part_rspace, 1=yes)?
1
MAXIMUM ABSOLUTE ERROR =                                      0.381788716197E-07
MAXIMUM RELATIVE ERROR =                                      0.124501117041E-07
 PARTICLE WITH MAX ABSOLUTE ERROR IS                                           4
 F ANA RSPACE CORE =   1.33258965511      -5.53299755958       2.98347189389    
 F NUM RSPACE CORE =   1.33258967052      -5.53299759776       2.98347191206    
PARTICLE WITH MAX RELATIVE ERROR IS                                            3
 F ANA RSPACE CORE = -0.939256960696E-01   2.14043695959      0.357142767305    
 F NUM RSPACE CORE = -0.939256972390E-01   2.14043697680      0.357142769454    

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
-------------------------------------------------------------------------------
 SUBROUTINE                        CALLS  CPU TIME T  PERFORMANCE   ELAPSED TIME
 CP2K                                  1      0.73 I       ---              0.82
 CNTL_WORK                             1      0.57 I       ---              0.64
 calculate_density                   112      0.30 I       ---              0.33
 fft_wrap_pw1pw2                     269      0.17 I       ---              0.18
 KG_INIT                               1      0.16 I       ---              0.17
 FORCE                                 1      0.11 I       ---              0.11
 fft3d_s                             270      0.09 I 409.8 Mflops           0.09
 init_cube_info                        1      0.08 I       ---              0.08
 calculate_epc_density                38      0.03 I       ---              0.03
 -------------------------------------------------------------------------------


  **** **** ******  **  PROGRAM ENDED AT                Mon Oct 14 17:45:01 2002
 ***** ** ***  *** **   PROGRAM RAN ON                                        ka
 **    ****   ******    PROGRAM RAN BY                                    gloria
 ***** **    ** ** **   PROGRAM PROCESS ID                                 29374
  **** **  *******  **  PROGRAM RAN IN     
                                      /home/chem/gloria/CP2K/CP2K/tests/KG/Water
 

