
                    DL_POLY Version 2.0

                              Running on    1 nodes


 **********************************************************************************************************************************
 **********************************************************************************************************************************
 **********************************************************************************************************************************
 ********************     UO2                                                                                  ********************
 **********************************************************************************************************************************
 **********************************************************************************************************************************
 **********************************************************************************************************************************


 SIMULATION CONTROL PARAMETERS


 simulation temperature           5.0000E+02

 simulation pressure (katm)       0.0000E+00

 Nose-Hoover  (Melchionna) isotropic N-P-T 
 thermostat relaxation time       1.0000E-01
 barostat relaxation time         3.0000E-01

 selected number of timesteps        15000

 equilibration period                 4000

 multiple timestep interval              1

 temperature scaling on
 temperature scaling interval           10

 data printing interval                 50

 data stacking interval                100

 statistics file interval               50


 radial distribution functions on 
 g(r) collection interval               50

 trajectory file option on  
 trajectory file start                4000
 trajectory file interval               50
 trajectory file info key                2

 simulation timestep              1.0000E-03

 real space cut off               7.5000E+00

 border width of Verlet shell     1.0000E+00

 real space cut off (vdw)         7.5000E+00

 Ewald sum  precision             1.0000E-05

 Electrostatics : Ewald sum  

 Ewald convergence parameter      3.8580E-01
 Ewald kmax1 kmax2 kmax3         6    6    6

 tolerance for SHAKE              1.0000E-05

 g(r) printing option                     T

 tolerance for Quaternions        1.0000E-05

 user allocated job time (s)      7.2000E+05

 job closure time        (s)      3.0000E+02


SYSTEM SPECIFICATION

 energy units=dl_poly internal units 


 number of molecular types               2

 molecular species type                  1


 name of species:             O                                       

 number of molecules                   216

 number of atoms/sites                   1


 atomic characteristics:

                      site     name          mass        charge    repeat    freeze

                         1     O           16.00000    -1.20000         1         0

 molecular species type                  2


 name of species:             U                                       

 number of molecules                   108

 number of atoms/sites                   1


 atomic characteristics:

                      site     name          mass        charge    repeat    freeze

                         2     U          238.03000     2.40000         1         0


 number of specified pair potentials         3


                atom 1  atom 2      key                              parameters


                O       O         buck     1.57561E+07  3.27022E-01  3.81000E+04
                U       U         buck     2.84280E+06  3.27022E-01  0.00000E+00
                O       U         bmor     5.56900E+03  1.65000E+00  2.36900E+00  6.69270E+06  3.27022E-01

 configuration file name: 

          UO2  0.000000                                                                   


 selected image convention               3


 simulation cell vectors


                        16.233000    0.000000    0.000000
                         0.000000   16.233000    0.000000
                         0.000000    0.000000   16.233000


 system volume            4277.56252134    


 total degrees of freedom                       969.
 rotational degrees of freedom                    0.
 shell pseudo degrees of freedom                  0.


 sample of starting configuration

      i       x(i)        y(i)        z(i)       vx(i)       vy(i)       vz(i)


      1  1.3527E+00  1.3527E+00  1.3527E+00  6.7920E+00  1.7079E+00 -4.4043E+00
     18  6.7638E+00  1.2175E+01  1.2175E+01 -6.6206E+00 -1.5908E+00 -9.0330E+00
     35  4.0582E+00  1.4880E+01  6.7638E+00 -2.1865E+00 -1.3697E+00 -2.2397E+00
     52  1.4880E+01  1.4880E+01  1.3527E+00 -4.0075E+00  1.0495E+01 -8.4647E+00
     69  9.4692E+00  6.7638E+00  1.4880E+01 -1.0657E+00  2.5176E+00  3.2648E+00
     86  1.3527E+00  9.4692E+00  9.4692E+00  4.3498E+00  5.3156E+00 -3.8862E+00
    103  1.2175E+01  9.4692E+00  4.0582E+00 -2.8963E+00  8.0466E-01  7.6341E+00
    120  6.7638E+00  1.3527E+00  1.4880E+01 -5.0996E+00 -5.0481E+00 -6.1865E+00
    137  4.0582E+00  4.0582E+00  9.4692E+00 -2.1708E+00 -5.1068E+00 -3.1798E+00
    154  1.4880E+01  4.0582E+00  4.0582E+00  5.9446E+00  3.8497E+00 -7.7845E-01
    171  4.0582E+00  1.2175E+01  1.2175E+01 -6.6129E+00 -3.2583E+00 -1.3169E+01
    188  1.4880E+01  1.2175E+01  6.7638E+00 -1.8192E+00 -3.5770E+00  6.7743E+00
    205  6.7638E+00  1.4880E+01  1.3527E+00 -7.9204E+00  5.4209E+00  3.2814E+00
    222  0.0000E+00  5.4110E+00  1.0822E+01  1.1654E-01 -5.9481E-01  6.4032E-01
    239  1.0822E+01  5.4110E+00  5.4110E+00 -1.4490E+00 -3.5154E-02  4.2913E-01
    256  5.4110E+00  8.1165E+00  2.7055E+00 -9.3196E-03 -8.2065E-01  5.7420E-01
    273  2.7055E+00  0.0000E+00  1.3527E+01  4.7279E-01  4.1283E-01 -1.5627E+00
    290  1.3527E+01  0.0000E+00  8.1165E+00  1.1987E-01  2.2487E+00 -1.3243E+00
    307  8.1165E+00  2.7055E+00  0.0000E+00  1.2600E+00 -2.4886E-01 -3.9209E-01
    324  1.3527E+01  1.3527E+01  1.0822E+01 -1.3050E+00 -3.1072E-01  4.7289E-01


long range correction for: vdw energy    -0.206306E+04
                         : vdw pressure  -0.158080E+00

 time elapsed since job start =           0.012 seconds

 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
        1 -4.4832E+07  4.9998E+02 -4.5034E+07  1.4345E+06 -4.6468E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.001 -4.3523E+07  0.0000E+00 -3.5255E+06 -5.0010E+07  4.6484E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     0.02  4.2790E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.0151E+01

  rolling -4.4832E+07  4.9998E+02 -4.5034E+07  1.4345E+06 -4.6468E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.3523E+07  0.0000E+00 -3.5255E+06 -5.0010E+07  4.6484E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.2790E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.0151E+01
 ----------------------------------------------------------------------------------------------------------------------------------
       50 -4.4653E+07  5.1242E+02 -4.4859E+07  1.1604E+06 -4.6019E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.050 -4.4502E+07  0.0000E+00 -3.9813E+04 -4.6070E+07  4.6031E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     1.02  4.4431E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.5655E+00

  rolling -4.4735E+07  4.5015E+02 -4.4918E+07  1.2423E+06 -4.6160E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4216E+07  0.0000E+00 -1.1995E+06 -4.7373E+07  4.6174E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.3849E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9602E+01
 ----------------------------------------------------------------------------------------------------------------------------------
      100 -4.4548E+07  5.1368E+02 -4.4754E+07  1.1646E+06 -4.5918E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.100 -4.4536E+07  0.0000E+00  3.8046E+05 -4.5544E+07  4.5924E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     1.85  4.4847E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.0684E-01

  rolling -4.4657E+07  4.6106E+02 -4.4843E+07  1.2196E+06 -4.6062E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4331E+07  0.0000E+00 -6.0750E+05 -4.6681E+07  4.6073E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.4261E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.2224E+01
 ----------------------------------------------------------------------------------------------------------------------------------
      150 -4.4574E+07  5.2909E+02 -4.4787E+07  1.1299E+06 -4.5916E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.150 -4.4606E+07  0.0000E+00  5.2504E+05 -4.5397E+07  4.5922E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     2.91  4.4797E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.2044E+00

  rolling -4.4572E+07  4.8905E+02 -4.4768E+07  1.1720E+06 -4.5940E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4514E+07  0.0000E+00  2.2211E+05 -4.5725E+07  4.5947E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.4750E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.1061E+00
 ----------------------------------------------------------------------------------------------------------------------------------
      200 -4.4640E+07  5.2200E+02 -4.4850E+07  1.1011E+06 -4.5951E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.200 -4.4671E+07  0.0000E+00  5.1468E+05 -4.5445E+07  4.5960E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     3.86  4.4624E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.1522E+00

  rolling -4.4593E+07  5.1061E+02 -4.4798E+07  1.1264E+06 -4.5925E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4629E+07  0.0000E+00  5.2056E+05 -4.5410E+07  4.5931E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.4767E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.3329E+00
 ----------------------------------------------------------------------------------------------------------------------------------
      250 -4.4653E+07  4.8348E+02 -4.4847E+07  1.1052E+06 -4.5952E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.250 -4.4649E+07  0.0000E+00  3.8007E+05 -4.5582E+07  4.5962E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     4.78  4.4522E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.1605E-01

  rolling -4.4640E+07  5.0715E+02 -4.4843E+07  1.0999E+06 -4.5943E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4683E+07  0.0000E+00  5.4085E+05 -4.5411E+07  4.5952E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.4635E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.6175E+00
 ----------------------------------------------------------------------------------------------------------------------------------
      300 -4.4609E+07  5.1853E+02 -4.4817E+07  1.1066E+06 -4.5924E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.300 -4.4620E+07  0.0000E+00  4.5123E+05 -4.5483E+07  4.5934E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     5.75  4.4611E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -4.0970E-01

  rolling -4.4644E+07  4.9535E+02 -4.4843E+07  1.1072E+06 -4.5950E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4646E+07  0.0000E+00  4.0604E+05 -4.5554E+07  4.5960E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.4560E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -8.4945E-02
 ----------------------------------------------------------------------------------------------------------------------------------
      350 -4.4639E+07  4.9999E+02 -4.4840E+07  1.1025E+06 -4.5942E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.350 -4.4634E+07  0.0000E+00  3.8822E+05 -4.5565E+07  4.5954E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     6.61  4.4518E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.7927E-01

  rolling -4.4631E+07  4.9827E+02 -4.4831E+07  1.1051E+06 -4.5936E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4631E+07  0.0000E+00  4.0374E+05 -4.5543E+07  4.5946E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.4549E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -2.7972E-02
 ----------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
      400 -4.4640E+07  4.9042E+02 -4.4837E+07  1.1207E+06 -4.5957E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.400 -4.4611E+07  0.0000E+00  3.1079E+05 -4.5657E+07  4.5968E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     7.54  4.4552E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0340E+00

  rolling -4.4637E+07  5.0192E+02 -4.4839E+07  1.0978E+06 -4.5936E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4645E+07  0.0000E+00  4.3107E+05 -4.5516E+07  4.5947E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.4530E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.2679E-01
 ----------------------------------------------------------------------------------------------------------------------------------
      450 -4.4650E+07  5.0490E+02 -4.4853E+07  1.0892E+06 -4.5942E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.450 -4.4676E+07  0.0000E+00  4.8796E+05 -4.5464E+07  4.5952E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     8.53  4.4525E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.9594E-01

  rolling -4.4643E+07  5.0094E+02 -4.4844E+07  1.1041E+06 -4.5948E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4641E+07  0.0000E+00  4.0115E+05 -4.5557E+07  4.5958E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.4534E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.0030E-02
 ----------------------------------------------------------------------------------------------------------------------------------
      500 -4.4651E+07  5.0075E+02 -4.4852E+07  1.0887E+06 -4.5941E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.500 -4.4678E+07  0.0000E+00  4.8623E+05 -4.5465E+07  4.5952E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
     9.50  4.4524E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.0157E+00

  rolling -4.4647E+07  5.0133E+02 -4.4848E+07  1.1034E+06 -4.5952E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4652E+07  0.0000E+00  4.1953E+05 -4.5543E+07  4.5962E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.4539E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -1.9152E-01
 ----------------------------------------------------------------------------------------------------------------------------------
      550 -4.4635E+07  4.9555E+02 -4.4834E+07  1.0995E+06 -4.5933E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.550 -4.4645E+07  0.0000E+00  4.3080E+05 -4.5513E+07  4.5944E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    10.46  4.4531E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -3.8699E-01

  rolling -4.4644E+07  4.9728E+02 -4.4843E+07  1.1047E+06 -4.5948E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4642E+07  0.0000E+00  3.9742E+05 -4.5561E+07  4.5959E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.4529E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.9624E-02
 ----------------------------------------------------------------------------------------------------------------------------------
      600 -4.4633E+07  4.8440E+02 -4.4827E+07  1.1353E+06 -4.5962E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.600 -4.4578E+07  0.0000E+00  2.2915E+05 -4.5743E+07  4.5972E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    11.35  4.4543E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.9759E+00

  rolling -4.4635E+07  4.9623E+02 -4.4834E+07  1.1059E+06 -4.5940E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4630E+07  0.0000E+00  3.8740E+05 -4.5563E+07  4.5950E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.4528E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.5215E-01
 ----------------------------------------------------------------------------------------------------------------------------------
      650 -4.4635E+07  5.0801E+02 -4.4838E+07  1.1117E+06 -4.5950E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.650 -4.4633E+07  0.0000E+00  4.0605E+05 -4.5554E+07  4.5960E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    12.27  4.4579E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.9810E-02

  rolling -4.4631E+07  4.9978E+02 -4.4831E+07  1.1121E+06 -4.5943E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4622E+07  0.0000E+00  3.7837E+05 -4.5575E+07  4.5953E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.4550E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.9791E-01
 ----------------------------------------------------------------------------------------------------------------------------------
      700 -4.4648E+07  5.0445E+02 -4.4850E+07  1.1067E+06 -4.5957E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.700 -4.4649E+07  0.0000E+00  4.1454E+05 -4.5553E+07  4.5967E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    13.18  4.4553E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00 -9.9544E-02

  rolling -4.4638E+07  5.0231E+02 -4.4839E+07  1.1111E+06 -4.5950E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4636E+07  0.0000E+00  4.0214E+05 -4.5558E+07  4.5960E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.4568E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.1486E-02
 ----------------------------------------------------------------------------------------------------------------------------------
      750 -4.4616E+07  5.0078E+02 -4.4816E+07  1.1318E+06 -4.5948E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    0.750 -4.4580E+07  0.0000E+00  3.0067E+05 -4.5658E+07  4.5959E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    14.19  4.4605E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.2589E+00

  rolling -4.4639E+07  4.9646E+02 -4.4838E+07  1.1127E+06 -4.5951E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 averages -4.4634E+07  0.0000E+00  3.8603E+05 -4.5575E+07  4.5961E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           4.4563E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.7102E-01
 ----------------------------------------------------------------------------------------------------------------------------------


 run terminating. elapsed cpu time =       285.428, job time =    720000.000, close time =       300.000



 run terminated after   15000 steps. final averages calculated over   11000 steps.


 ----------------------------------------------------------------------------------------------------------------------------------

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time(ps)      eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu  (s)      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press

 ----------------------------------------------------------------------------------------------------------------------------------
    15000 -4.4629E+07  5.0000E+02 -4.4840E+07  1.0999E+06 -4.5940E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
   15.000 -4.4639E+07  0.0000E+00  4.0324E+05 -4.5548E+07  4.5951E+07  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
   285.44  4.4522E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.6696E-03

  r.m.s.   5.8319E+01  2.1000E+01  8.6202E+03  3.6953E+04  3.6937E+04  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
 fluctn.   1.0990E+05  0.0000E+00  3.2839E+05  3.6485E+05  3.6989E+04  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
           1.1198E+01  0.0000E+00  0.0000E+00  0.0000E+00  2.7748E-13  2.7748E-13  2.7748E-13  0.0000E+00  4.0270E+00
 ----------------------------------------------------------------------------------------------------------------------------------


            Approximate 3D Diffusion  coefficients (10^-9 m^2 / s)

            atom        D 
            O          5.1709E-04
            U          0.0000E+00


                Average pressure tensor                                       r.m.s. fluctuations 

          -1.3261E-01 -1.1337E-02 -9.3306E-02                          4.0868E+00  1.0763E+00  1.0390E+00
          -1.1337E-02  5.5282E-02  8.3883E-02                          1.0763E+00  4.1754E+00  1.0984E+00
          -9.3306E-02  8.3883E-02  9.1341E-02                          1.0390E+00  1.0984E+00  4.1223E+00

            trace/3.   4.6696E-03


                 Average cell vectors                                         r.m.s. fluctuations 

       16.4510013609        0.0000000000        0.0000000000           1.3792E-02  0.0000E+00  0.0000E+00
        0.0000000000       16.4510013609        0.0000000000           0.0000E+00  1.3792E-02  0.0000E+00
        0.0000000000        0.0000000000       16.4510013609           0.0000E+00  0.0000E+00  1.3792E-02


 sample of final configuration

      i       x(i)        y(i)        z(i)       vx(i)       vy(i)       vz(i)       fx(i)       fy(i)       fz(i)


      1  1.3118E+00  1.3316E+00  1.3835E+00 -6.2470E+00  3.2643E+00 -1.7172E+00  6.2285E+03  1.8081E+03 -5.6563E+03
     18  6.8320E+00 -4.0017E+00 -4.2768E+00 -6.6874E+00 -1.9548E+00 -4.3324E+00 -5.2130E+03  2.6693E+03  7.3449E+03
     35  4.4354E+00 -1.4912E+00  6.6426E+00  6.3845E+00 -3.6662E+00  4.5079E+00 -4.2805E+03  3.8740E+03  6.5634E+03
     52 -1.3474E+00 -1.3145E+00  1.3037E+00 -1.6036E+00  4.5588E+00 -6.1651E+00 -7.4351E+03 -3.4548E+03 -3.8007E+03
     69 -6.8656E+00  6.8829E+00 -1.2890E+00 -2.8755E+00  1.3613E+00 -5.0588E+00 -1.4775E+04 -6.6828E+03  8.3681E+03
     86  1.3956E+00 -6.9454E+00 -6.7258E+00  6.1302E-01  1.7227E-01  2.1763E+00 -9.1505E+03  7.2276E+03 -7.6570E+03
    103 -4.2589E+00 -6.9986E+00  4.1457E+00 -5.4416E+00  2.3704E+00  1.2826E+01  1.0993E+04  4.9128E+03  5.6080E+03
    120  6.9445E+00  1.2669E+00 -1.3525E+00 -4.4935E+00 -2.0672E+00  6.7653E+00 -2.3373E+03  9.1088E+03 -1.2265E+04
    137  4.1095E+00  4.2695E+00 -6.8868E+00  3.5898E+00 -2.2455E+00  4.7122E-01  6.1464E+03 -8.0986E+02  9.9668E+03
    154 -1.4143E+00  4.0702E+00  3.9475E+00  1.0098E+00  2.5949E+00 -8.0915E+00 -5.0697E+03  1.5729E+04  3.7835E+03
    171  4.0517E+00 -4.0716E+00 -4.0884E+00  1.2125E+00  3.2088E-01 -5.2648E+00  7.4752E+03 -8.3145E+02  3.9288E+03
    188 -1.5521E+00 -4.2324E+00  6.7572E+00  1.9626E+00 -1.3730E+00  2.3253E+00  8.6620E+03 -1.4045E+03  5.3096E+03
    205  6.8004E+00 -1.3754E+00  1.4911E+00 -6.0608E+00 -1.7323E+00  3.7233E+00  3.8077E+02 -2.1800E+03 -3.7058E+03
    222 -1.6180E-03  5.4328E+00 -5.2918E+00 -3.3704E-02  7.2447E-01 -3.1397E+00  1.4889E+03  4.4255E+03 -1.7532E+04
    239 -5.5949E+00  5.5393E+00  5.3852E+00  1.3198E+00  2.8465E-01  2.8259E+00  5.6165E+03 -1.3027E+04  8.5225E+03
    256  5.4366E+00 -8.0986E+00  2.9096E+00  2.0684E+00  2.0237E+00  4.8598E-01  6.6941E+03 -1.6272E+04 -2.7389E+04
    273  2.7914E+00  1.0514E-02 -2.8610E+00 -2.3262E+00  1.5981E+00 -3.0819E-01 -4.6851E+03  4.7909E+03  4.5996E+02
    290 -2.7361E+00 -3.2400E-02  8.1808E+00 -1.1555E+00  7.8310E-01 -5.2877E-01  1.8979E+01  3.0397E+03 -9.4961E+03
    307 -8.1511E+00  2.7164E+00  3.3075E-02  1.1695E+00  2.1812E+00  1.0951E+00  1.4735E+03 -7.3394E+03 -2.3380E+03
    324 -2.6776E+00 -2.7571E+00 -5.5018E+00  2.3155E+00  7.6827E-01  3.8054E+00 -9.7722E+03  3.2624E+03 -9.9694E+03


            RADIAL DISTRIBUTION FUNCTIONS

calculated using        220 configurations

g(r)  :O       O       

        r      g(r)         n(r)

    2.3250  0.000000E+00  0.000000E+00
    2.3750  0.000000E+00  0.000000E+00
    2.4250  4.673839E-04  8.378538E-05
    2.4750  5.832984E-03  1.172995E-03
    2.5250  9.160824E-02  1.897739E-02
    2.5750  6.020889E-01  1.406757E-01
    2.6250  2.102689E+00  5.823503E-01
    2.6750  4.653074E+00  1.597326E+00
    2.7250  6.503565E+00  3.069478E+00
    2.7750  5.904582E+00  4.455539E+00
    2.8250  3.753798E+00  5.368758E+00
    2.8750  1.664128E+00  5.788062E+00
    2.9250  5.400301E-01  5.928905E+00
    2.9750  1.322934E-01  5.964598E+00
    3.0250  2.417953E-02  5.971342E+00
    3.0750  2.616106E-03  5.972097E+00
    3.1250  4.221770E-04  5.972222E+00
    3.1750  0.000000E+00  5.972222E+00
    3.2250  1.321340E-04  5.972264E+00
    3.2750  3.843906E-04  5.972390E+00
    3.3250  1.988891E-03  5.973060E+00
    3.3750  8.686795E-03  5.976076E+00
    3.4250  3.010834E-02  5.986843E+00
    3.4750  7.602246E-02  6.014827E+00
    3.5250  1.884632E-01  6.086212E+00
    3.5750  4.224793E-01  6.250809E+00
    3.6250  8.048681E-01  6.573215E+00
    3.6750  1.413903E+00  7.155314E+00
    3.7250  2.158146E+00  8.068156E+00
    3.7750  2.912388E+00  9.333315E+00
    3.8250  3.455946E+00  1.087463E+01
    3.8750  3.659297E+00  1.254958E+01
    3.9250  3.389765E+00  1.414146E+01
    3.9750  2.796560E+00  1.548844E+01
    4.0250  2.056344E+00  1.650396E+01
    4.0750  1.295115E+00  1.715954E+01
    4.1250  7.531443E-01  1.755019E+01
    4.1750  3.860165E-01  1.775530E+01
    4.2250  1.712217E-01  1.784847E+01
    4.2750  8.008570E-02  1.789308E+01
    4.3250  4.224481E-02  1.791717E+01
    4.3750  4.257714E-02  1.794201E+01
    4.4250  9.243516E-02  1.799718E+01
    4.4750  2.161735E-01  1.812915E+01
    4.5250  4.396249E-01  1.840354E+01
    4.5750  7.856132E-01  1.890479E+01
    4.6250  1.173220E+00  1.966979E+01
    4.6750  1.541073E+00  2.069650E+01
    4.7250  1.711090E+00  2.186099E+01
    4.7750  1.692863E+00  2.303759E+01
    4.8250  1.419295E+00  2.404481E+01
    4.8750  1.070144E+00  2.482008E+01
    4.9250  6.833602E-01  2.532535E+01
    4.9750  3.904000E-01  2.561989E+01
    5.0250  1.954984E-01  2.577037E+01
    5.0750  8.500075E-02  2.583711E+01
    5.1250  3.448076E-02  2.586472E+01
    5.1750  2.037272E-02  2.588135E+01
    5.2250  4.067411E-02  2.591520E+01
    5.2750  1.335491E-01  2.602847E+01
    5.3250  3.600079E-01  2.633965E+01
    5.3750  7.246161E-01  2.697780E+01
    5.4250  1.129017E+00  2.799069E+01
    5.4750  1.328280E+00  2.920440E+01
    5.5250  1.209264E+00  3.032964E+01
    5.5750  8.445902E-01  3.112983E+01
    5.6250  4.611005E-01  3.157456E+01
    5.6750  2.186112E-01  3.178918E+01
    5.7250  1.198790E-01  3.190895E+01
    5.7750  1.569592E-01  3.206852E+01
    5.8250  3.019505E-01  3.238083E+01
    5.8750  6.095922E-01  3.302221E+01
    5.9250  1.063910E+00  3.416073E+01
    5.9750  1.651012E+00  3.595746E+01
    6.0250  2.268192E+00  3.846734E+01
    6.0750  2.742549E+00  4.155269E+01
    6.1250  2.914528E+00  4.488572E+01
    6.1750  2.755827E+00  4.808891E+01
    6.2250  2.303744E+00  5.081018E+01
    6.2750  1.721691E+00  5.287670E+01
    6.3250  1.167747E+00  5.430076E+01
    6.3750  7.535856E-01  5.523434E+01
    6.4250  6.123649E-01  5.600492E+01
    6.4750  7.157708E-01  5.691968E+01
    6.5250  1.046710E+00  5.827814E+01
    6.5750  1.546260E+00  6.031580E+01
    6.6250  2.060132E+00  6.307209E+01
    6.6750  2.442763E+00  6.638982E+01
    6.7250  2.524022E+00  6.986947E+01
    6.7750  2.272050E+00  7.304850E+01
    6.8250  1.792286E+00  7.559339E+01
    6.8750  1.250124E+00  7.739457E+01
    6.9250  7.622085E-01  7.850879E+01
    6.9750  4.139506E-01  7.912269E+01
    7.0250  1.983864E-01  7.942113E+01
    7.0750  8.571578E-02  7.955192E+01
    7.1250  3.267521E-02  7.960248E+01
    7.1750  1.121208E-02  7.962008E+01
    7.2250  5.160137E-03  7.962829E+01
    7.2750  3.972888E-03  7.963470E+01
    7.3250  9.067110E-03  7.964953E+01
    7.3750  2.324581E-02  7.968807E+01
    7.4250  5.683592E-02  7.978359E+01
    7.4750  1.262004E-01  7.999854E+01

g(r)  :O       U       

        r      g(r)         n(r)

    1.9250  0.000000E+00  0.000000E+00
    1.9750  0.000000E+00  0.000000E+00
    2.0250  1.010060E-03  6.313131E-05
    2.0750  3.174504E-02  2.146465E-03
    2.1250  2.445963E-01  1.898148E-02
    2.1750  1.250579E+00  1.091540E-01
    2.2250  3.680677E+00  3.868897E-01
    2.2750  6.853815E+00  9.275673E-01
    2.3250  8.907880E+00  1.661511E+00
    2.3750  8.992776E+00  2.434659E+00
    2.4250  7.065200E+00  3.067929E+00
    2.4750  4.587568E+00  3.496254E+00
    2.5250  2.643876E+00  3.753178E+00
    2.5750  1.331173E+00  3.887710E+00
    2.6250  6.251449E-01  3.953367E+00
    2.6750  2.492873E-01  3.980556E+00
    2.7250  1.041216E-01  3.992340E+00
    2.7750  4.034063E-02  3.997075E+00
    2.8250  1.660814E-02  3.999095E+00
    2.8750  4.677020E-03  3.999684E+00
    2.9250  1.613747E-03  3.999895E+00
    2.9750  6.239844E-04  3.999979E+00
    3.0250  1.508819E-04  4.000000E+00
    3.0750  0.000000E+00  4.000000E+00
    3.1250  0.000000E+00  4.000000E+00
    3.1750  0.000000E+00  4.000000E+00
    3.2250  0.000000E+00  4.000000E+00
    3.2750  0.000000E+00  4.000000E+00
    3.3250  0.000000E+00  4.000000E+00
    3.3750  0.000000E+00  4.000000E+00
    3.4250  0.000000E+00  4.000000E+00
    3.4750  0.000000E+00  4.000000E+00
    3.5250  0.000000E+00  4.000000E+00
    3.5750  0.000000E+00  4.000000E+00
    3.6250  0.000000E+00  4.000000E+00
    3.6750  0.000000E+00  4.000000E+00
    3.7250  0.000000E+00  4.000000E+00
    3.7750  0.000000E+00  4.000000E+00
    3.8250  0.000000E+00  4.000000E+00
    3.8750  0.000000E+00  4.000000E+00
    3.9250  0.000000E+00  4.000000E+00
    3.9750  8.738118E-05  4.000021E+00
    4.0250  8.522373E-04  4.000231E+00
    4.0750  2.577501E-03  4.000884E+00
    4.1250  9.331307E-03  4.003304E+00
    4.1750  4.396152E-02  4.014983E+00
    4.2250  1.393780E-01  4.052904E+00
    4.2750  4.077304E-01  4.166477E+00
    4.3250  1.023463E+00  4.458270E+00
    4.3750  2.163428E+00  5.089415E+00
    4.4250  3.802462E+00  6.224221E+00
    4.4750  5.543718E+00  7.916288E+00
    4.5250  6.648511E+00  9.991162E+00
    4.5750  6.514670E+00  1.206944E+01
    4.6250  5.227784E+00  1.377384E+01
    4.6750  3.473749E+00  1.493100E+01
    4.7250  1.849228E+00  1.556025E+01
    4.7750  8.329891E-01  1.584973E+01
    4.8250  2.964712E-01  1.595492E+01
    4.8750  9.248853E-02  1.598843E+01
    4.9250  2.533038E-02  1.599779E+01
    4.9750  4.853190E-03  1.599962E+01
    5.0250  8.748672E-04  1.599996E+01
    5.0750  5.360709E-05  1.599998E+01
    5.1250  5.256621E-05  1.600000E+01
    5.1750  0.000000E+00  1.600000E+01
    5.2250  0.000000E+00  1.600000E+01
    5.2750  0.000000E+00  1.600000E+01
    5.3250  0.000000E+00  1.600000E+01
    5.3750  0.000000E+00  1.600000E+01
    5.4250  4.691323E-05  1.600002E+01
    5.4750  1.381809E-04  1.600008E+01
    5.5250  2.080598E-03  1.600105E+01
    5.5750  1.075030E-02  1.600614E+01
    5.6250  4.258923E-02  1.602668E+01
    5.6750  1.487194E-01  1.609968E+01
    5.7250  4.033087E-01  1.630116E+01
    5.7750  9.279614E-01  1.677285E+01
    5.8250  1.742449E+00  1.767397E+01
    5.8750  2.695721E+00  1.909211E+01
    5.9250  3.483022E+00  2.095574E+01
    5.9750  3.677205E+00  2.295663E+01
    6.0250  3.285181E+00  2.477424E+01
    6.0750  2.480295E+00  2.616940E+01
    6.1250  1.600747E+00  2.708470E+01
    6.1750  8.702210E-01  2.759045E+01
    6.2250  4.165869E-01  2.783649E+01
    6.2750  1.776019E-01  2.794308E+01
    6.3250  6.257089E-02  2.798123E+01
    6.3750  2.068962E-02  2.799404E+01
    6.4250  7.090637E-03  2.799851E+01
    6.4750  1.547797E-03  2.799949E+01
    6.5250  5.188654E-04  2.799983E+01
    6.5750  2.555020E-04  2.800000E+01
    6.6250  1.038097E-03  2.800069E+01
    6.6750  3.718558E-03  2.800322E+01
    6.7250  1.260844E-02  2.801191E+01
    6.7750  4.364603E-02  2.804245E+01
    6.8250  1.372371E-01  2.813988E+01
    6.8750  3.682374E-01  2.840516E+01
    6.9250  8.346793E-01  2.901524E+01
    6.9750  1.601068E+00  3.020244E+01
    7.0250  2.524238E+00  3.210112E+01
    7.0750  3.291106E+00  3.461197E+01
    7.1250  3.564129E+00  3.736970E+01
    7.1750  3.184774E+00  3.986860E+01
    7.2250  2.370606E+00  4.175469E+01
    7.2750  1.483562E+00  4.295143E+01
    7.3250  7.639703E-01  4.357620E+01
    7.3750  3.320320E-01  4.385145E+01
    7.4250  1.230411E-01  4.395484E+01
    7.4750  4.049979E-02  4.398933E+01

g(r)  :U       U       

        r      g(r)         n(r)

    3.4250  0.000000E+00  0.000000E+00
    3.4750  0.000000E+00  0.000000E+00
    3.5250  4.403443E-04  8.339569E-05
    3.5750  1.198717E-02  2.418475E-03
    3.6250  1.253319E-01  2.752058E-02
    3.6750  6.542881E-01  1.622046E-01
    3.7250  2.531198E+00  6.975215E-01
    3.7750  6.066067E+00  2.015090E+00
    3.8250  1.040077E+01  4.334407E+00
    3.8750  1.233320E+01  7.157018E+00
    3.9250  1.010237E+01  9.529125E+00
    3.9750  6.037538E+00  1.098313E+01
    4.0250  2.570865E+00  1.161794E+01
    4.0750  8.310024E-01  1.182826E+01
    4.1250  1.961528E-01  1.187913E+01
    4.1750  3.264623E-02  1.188780E+01
    4.2250  3.678245E-03  1.188881E+01
    4.2750  0.000000E+00  1.188881E+01
    4.3250  2.925101E-04  1.188889E+01
    4.3750  0.000000E+00  1.188889E+01
    4.4250  0.000000E+00  1.188889E+01
    4.4750  0.000000E+00  1.188889E+01
    4.5250  0.000000E+00  1.188889E+01
    4.5750  0.000000E+00  1.188889E+01
    4.6250  0.000000E+00  1.188889E+01
    4.6750  0.000000E+00  1.188889E+01
    4.7250  0.000000E+00  1.188889E+01
    4.7750  0.000000E+00  1.188889E+01
    4.8250  0.000000E+00  1.188889E+01
    4.8750  0.000000E+00  1.188889E+01
    4.9250  0.000000E+00  1.188889E+01
    4.9750  0.000000E+00  1.188889E+01
    5.0250  0.000000E+00  1.188889E+01
    5.0750  2.124429E-04  1.188897E+01
    5.1250  6.249539E-04  1.188922E+01
    5.1750  6.129359E-03  1.189172E+01
    5.2250  3.707778E-02  1.190715E+01
    5.2750  1.799247E-01  1.198346E+01
    5.3250  5.839080E-01  1.223581E+01
    5.3750  1.376489E+00  1.284193E+01
    5.4250  2.394776E+00  1.391615E+01
    5.4750  2.955792E+00  1.526658E+01
    5.5250  2.633488E+00  1.649183E+01
    5.5750  1.690214E+00  1.729251E+01
    5.6250  7.766280E-01  1.766704E+01
    5.6750  2.565431E-01  1.779297E+01
    5.7250  6.694352E-02  1.782641E+01
    5.7750  1.197661E-02  1.783250E+01
    5.8250  1.128811E-03  1.783308E+01
    5.8750  4.755769E-04  1.783333E+01
    5.9250  0.000000E+00  1.783333E+01
    5.9750  0.000000E+00  1.783333E+01
    6.0250  0.000000E+00  1.783333E+01
    6.0750  0.000000E+00  1.783333E+01
    6.1250  0.000000E+00  1.783333E+01
    6.1750  0.000000E+00  1.783333E+01
    6.2250  0.000000E+00  1.783333E+01
    6.2750  0.000000E+00  1.783333E+01
    6.3250  1.367712E-03  1.783417E+01
    6.3750  1.319415E-02  1.784234E+01
    6.4250  7.078002E-02  1.788687E+01
    6.4750  3.181778E-01  1.809019E+01
    6.5250  1.033520E+00  1.876086E+01
    6.5750  2.523388E+00  2.042352E+01
    6.6250  4.673935E+00  2.355019E+01
    6.6750  6.593973E+00  2.802812E+01
    6.7250  7.123593E+00  3.293846E+01
    6.7750  5.837507E+00  3.702235E+01
    6.8250  3.706274E+00  3.965365E+01
    6.8750  1.775229E+00  4.093252E+01
    6.9250  6.791088E-01  4.142889E+01
    6.9750  1.934444E-01  4.157233E+01
    7.0250  4.357285E-02  4.160511E+01
    7.0750  6.449339E-03  4.161003E+01
    7.1250  1.401166E-03  4.161111E+01
    7.1750  0.000000E+00  4.161111E+01
    7.2250  0.000000E+00  4.161111E+01
    7.2750  0.000000E+00  4.161111E+01
    7.3250  0.000000E+00  4.161111E+01
    7.3750  8.047892E-04  4.161178E+01
    7.4250  7.344379E-03  4.161795E+01
    7.4750  4.494761E-02  4.165623E+01

 time elapsed since job start =         285.451 seconds

