
                    DL_POLY Classic 1.10

                              Running on    8 nodes


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 ***************     DL_POLY: PIMD Test Case: WATER                                                       ***************
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 SIMULATION CONTROL PARAMETERS


 PIMD option selected
 Number of quantum beads/atom :   35
 Canonical Ensemble with Gentle Thermostat
 Thermostat relaxation time (ps):  5.0000E-02
 Stochastic force parameter:  5.0000E-01

 simulation temperature           3.0000E+02

 selected number of timesteps         5000

 equilibration period                    0

 simulation timestep              1.0000E-04

 multiple timestep interval              1

 data printing interval               1000

 statistics file interval               10


 radial distribution functions on 
 g(r) collection interval               10
 g(r) bin width                   5.0000E-02

 g(r) printing option on      

 real space cut off               7.2410E+00

 border width of Verlet shell     5.0000E-01

 Ewald sum  precision             1.0000E-06

 Electrostatics : Ewald sum  

 Ewald convergence parameter      4.4963E-01
 Ewald kmax1 kmax2 kmax3         7    7    7

 user allocated job time (h)      5.0000

 job closure time        (s)     100.000


SYSTEM SPECIFICATION

 energy units=kcal/ mol 


 number of molecular types               1

 molecular species type                  1


 name of species:             WATER                                   

 number of molecules                   102

 number of atoms/sites                   3


 atomic characteristics:

                      site     name          mass        charge    repeat    freeze

                         1     OW          15.99940    -0.82000         1         0
                         2     HW           1.00800     0.41000         1         0
                         3     HW           1.00800     0.41000         1         0

 number of chemical bonds                2


 chemical bond details:

                  unit     key     index     index                            parameters

                     1    harm         1         2       700.000000       0.980000       0.000000       0.000000
                     2    harm         1         3       700.000000       0.980000       0.000000       0.000000

 number of bond angles                   1


 bond angle details:

                  unit     key     index     index     index       f-const        angle

                     1    hcos         2         1         3     106.697940     104.510000       0.000000       0.000000       0.000000       0.000000


 number of specified pair potentials         3


                atom 1  atom 2      key                              parameters


                OW      OW        12-6     2.32116E+05  2.98084E+02
                OW      HW        12-6     6.35666E+04  9.84767E+01
                HW      HW        12-6     1.71986E+04  3.23369E+01

 configuration file name: 

          DL_POLY PIMD TEST CASE 102 water molecules                                      


 selected image convention               1


 simulation cell vectors


                        15.482500    0.000000    0.000000
                         0.000000   15.482500    0.000000
                         0.000000    0.000000   15.482500


 system volume            3711.27611027    


 total degrees of freedom                     32127.
 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)       fx(i)       fy(i)       fz(i)


      1  1.4628E+00 -5.3236E+00 -6.8591E-01 -8.6189E+00 -1.0978E+00 -4.0207E+00 -3.5165E+03 -1.1791E+04  1.0028E+04
    537  5.7016E+00 -6.8041E-01 -6.2007E+00  1.9549E+00 -1.3248E-01  3.1350E+00 -5.5020E+03 -2.2197E+03 -4.3865E+03
   1073 -6.0497E+00 -7.0133E+00  7.7291E-02  3.9779E+00  6.5626E+00  1.9988E+00 -1.8939E+03 -4.9297E+03  4.4892E+03
   1609  1.8743E+00  3.8922E-01  5.0854E+00  6.1240E+00 -4.4984E-01 -2.8964E+00  2.8658E+04 -1.5469E+03  2.1704E+04
   2145  1.1302E+00 -4.6835E+00 -1.4143E+00  2.0260E+00  1.0786E+01  2.5772E+00  4.2564E+03  1.3393E+03  5.2096E+03
   2681 -8.0677E-01  4.7823E+00 -6.4591E+00  7.7144E+00  4.9913E+00  5.7336E+00 -4.8321E+03  1.1054E+03 -3.9506E+03
   3217 -4.6193E+00 -4.6511E+00 -5.1940E+00 -1.2865E+01 -1.9967E-01  3.4953E+00 -2.7737E+04 -2.1256E+04  1.2383E+04
   3753  1.7070E+00 -5.2282E-01  4.7338E+00  1.5214E+01  2.9190E+00  3.4054E-01  4.1175E+03 -5.0538E+03 -2.3588E+03
   4289  5.3621E+00 -6.8581E+00 -7.6537E+00  3.7597E+00  4.3756E+00  6.4541E+00 -7.1317E+03 -1.6784E+03  1.2020E+03
   4825 -1.4265E+00 -3.6347E+00  2.4161E-01 -6.6790E+00  1.3063E+01 -4.2845E-01  6.5135E+03 -1.2598E+04 -2.4922E+04
   5361 -4.2326E+00 -5.0721E+00 -4.3492E+00  8.1154E+00 -8.7554E+00  3.6092E+00 -4.0676E+03 -6.9062E+02 -6.4031E+03
   5897 -4.6143E+00 -7.1222E+00  3.5606E+00  1.1574E+01  1.3245E+01  1.5134E+00  1.1443E+04 -3.1799E+03 -7.8881E+02
   6433  5.4565E+00  1.7695E+00 -2.6206E+00 -3.5933E-01  5.0705E+00  3.1854E+00 -1.4637E+04  2.4440E+04  3.5711E+03
   6969 -4.4122E-01 -3.7102E+00  4.8824E-01  1.4777E+00  4.9137E+00 -2.2342E+00 -3.2251E+03 -2.3939E+03  1.5593E+03
   7505 -1.4309E+00  7.5396E+00  1.3375E-01  2.0577E+00  1.0270E+00  3.3680E+00 -9.0816E+03 -2.1690E+03 -5.5935E+03
   8041 -4.5532E+00  3.3577E+00  9.8884E-01 -5.7869E-01 -2.9547E+00 -5.5259E-01  2.7077E+04 -2.0585E+04 -2.9506E+04
   8577  5.3576E+00  1.1529E+00 -3.3716E+00  2.4307E+00  1.6868E-01 -1.5833E+00  6.1065E+03  1.0216E+03 -1.0992E+04
   9113  5.9567E+00 -1.5256E+00 -1.8842E+00  4.6174E+00  1.2892E+01  1.9994E+00 -5.8900E+03 -4.6104E+03  4.1302E+03
   9649 -3.6365E+00 -4.6987E+00  6.3001E+00  2.1417E-02  5.8890E-03  2.2754E+00  9.8048E+03  5.8061E+03 -8.8566E+03
  10185 -4.4302E+00  3.8965E+00  2.4539E-01 -2.2436E+00 -1.1395E+00 -6.8180E+00 -2.7737E+03 -6.8173E+03 -9.4234E+03


long range correction for: vdw energy    -0.126819E+02
                         : vdw pressure  -0.467879E+00

 time elapsed since job start =           0.020 seconds

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

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press
 pimd         eng_qpi     eng_qvr     eng_rng     vir_rng     qms_rgr     qms_bnd     eng_the


 ------------------------------------------------------------------------------------------------------------------------
        1  1.1074E+04  2.9898E+02  1.4974E+03 -3.4389E+01 -5.2886E+02  4.6280E+02  9.6897E+01  0.0000E+00  0.0000E+00
   0.100f  1.6456E+04  0.0000E+00  2.8442E+03 -1.6132E+03  5.2856E+02  9.2698E+02  0.0000E+00  0.0000E+00  0.0000E+00
   0.223s  3.7113E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0004E+02
           8.0395E+03  2.7498E+02  1.5009E+03  3.0019E+03  6.8553E-05  1.4065E-04  3.2628E+01

  rolling  1.1074E+04  2.9898E+02  1.4974E+03 -3.4389E+01 -5.2886E+02  4.6280E+02  9.6897E+01  0.0000E+00  0.0000E+00
 averages  1.6456E+04  0.0000E+00  2.8442E+03 -1.6132E+03  5.2856E+02  9.2698E+02  0.0000E+00  0.0000E+00  0.0000E+00
           3.7113E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.0004E+02
           8.0395E+03  2.7498E+02  1.5009E+03  3.0019E+03  6.8553E-05  1.4065E-04  3.2628E+01
 ------------------------------------------------------------------------------------------------------------------------
     1000  7.4512E+03  2.2964E+02  5.9926E+03 -4.0018E+01 -5.4118E+02  3.2904E+02  1.2122E+02  0.0000E+00  0.0000E+00
 100.000f  1.4021E+04  0.0000E+00  1.2566E+04 -1.5197E+03  5.4083E+02  1.2981E+03  0.0000E+00  0.0000E+00  0.0000E+00
   1.237m  3.7113E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.2899E+01
           1.0759E+03  4.3613E+02  6.1236E+03  1.2247E+04  1.5953E-02  5.1059E-03 -5.8718E+03

  rolling  7.6066E+03  2.8894E+02  9.0802E+03 -2.9706E+01 -5.0504E+02  5.3805E+02  1.7820E+02  0.0000E+00  0.0000E+00
 averages  1.8351E+04  0.0000E+00  1.8304E+04 -1.6545E+03  5.0469E+02  1.6563E+03  0.0000E+00  0.0000E+00  0.0000E+00
           3.7113E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  8.7969E-01
           5.0619E+02  1.0392E+03  8.8987E+03  1.7797E+04  2.6987E-02  9.1038E-03 -1.0697E+04
 ------------------------------------------------------------------------------------------------------------------------
     2000  4.6724E+03  2.7716E+02  8.0882E+03 -1.3546E+01 -5.5127E+02  3.8652E+02  1.2628E+02  0.0000E+00  0.0000E+00
 200.000f  1.7341E+04  0.0000E+00  1.6478E+04 -1.8928E+03  5.5097E+02  1.5391E+03  0.0000E+00  0.0000E+00  0.0000E+00
   2.467m  3.7113E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.4958E+00
           6.5519E+02  6.5056E+02  8.1403E+03  1.6281E+04  1.8951E-02  7.7245E-03 -1.2263E+04

  rolling  4.7984E+03  2.9761E+02  9.1061E+03 -1.6651E+01 -5.4414E+02  4.5731E+02  1.3934E+02  0.0000E+00  0.0000E+00
 averages  1.8755E+04  0.0000E+00  1.8555E+04 -1.8488E+03  5.4383E+02  1.7200E+03  0.0000E+00  0.0000E+00  0.0000E+00
           3.7113E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.7402E+00
           4.6585E+02  8.3144E+02  9.0702E+03  1.8140E+04  2.2520E-02  9.0387E-03 -1.3808E+04
 ------------------------------------------------------------------------------------------------------------------------
     3000  2.0793E+03  2.9470E+02  8.5626E+03 -1.0961E+01 -5.6992E+02  4.3902E+02  1.3408E+02  0.0000E+00  0.0000E+00
 300.000f  1.8275E+04  0.0000E+00  1.7901E+04 -1.9172E+03  5.6960E+02  2.1081E+03  0.0000E+00  0.0000E+00  0.0000E+00
   3.695m  3.7113E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.6271E+00
           8.2930E+02  7.5290E+02  8.5703E+03  1.7141E+04  2.0363E-02  8.3874E-03 -1.5891E+04

  rolling  2.2080E+03  2.9713E+02  8.8494E+03 -1.6756E+01 -5.5612E+02  4.3500E+02  1.3250E+02  0.0000E+00  0.0000E+00
 averages  1.8535E+04  0.0000E+00  1.8366E+04 -1.8420E+03  5.5582E+02  1.9426E+03  0.0000E+00  0.0000E+00  0.0000E+00
           3.7113E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  3.7186E+00
           6.2471E+02  7.6237E+02  8.8547E+03  1.7709E+04  2.0685E-02  8.7115E-03 -1.6126E+04
 ------------------------------------------------------------------------------------------------------------------------
     4000 -4.6176E+02  2.9561E+02  8.7476E+03 -1.5522E+01 -5.5521E+02  4.0025E+02  1.3142E+02  0.0000E+00  0.0000E+00
 400.000f  1.8287E+04  0.0000E+00  1.8565E+04 -1.8770E+03  5.5487E+02  2.3134E+03  0.0000E+00  0.0000E+00  0.0000E+00
   4.923m  3.7113E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  1.8971E+00
           6.1061E+02  6.8180E+02  8.7867E+03  1.7573E+04  1.9897E-02  8.5992E-03 -1.8646E+04

  rolling -3.3313E+02  2.9805E+02  8.7339E+03 -1.6029E+01 -5.4896E+02  4.1341E+02  1.3058E+02  0.0000E+00  0.0000E+00
 averages  1.8562E+04  0.0000E+00  1.8088E+04 -1.8720E+03  5.4864E+02  1.9018E+03  0.0000E+00  0.0000E+00  0.0000E+00
           3.7113E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  5.7907E+00
           7.3839E+02  7.1553E+02  8.7549E+03  1.7510E+04  2.0015E-02  8.5067E-03 -1.8581E+04
 ------------------------------------------------------------------------------------------------------------------------
     5000 -2.9803E+03  2.9991E+02  8.9385E+03 -1.5922E+00 -5.4508E+02  4.5433E+02  1.2090E+02  0.0000E+00  0.0000E+00
 500.000f  1.8763E+04  0.0000E+00  1.8394E+04 -2.0433E+03  5.4471E+02  2.0730E+03  0.0000E+00  0.0000E+00  0.0000E+00
   6.152m  3.7113E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  4.6393E+00
           6.9238E+02  8.0105E+02  8.9099E+03  1.7820E+04  2.0855E-02  8.7471E-03 -2.1493E+04

  rolling -2.8552E+03  2.9962E+02  8.8727E+03 -5.1980E+00 -5.4893E+02  4.2851E+02  1.2037E+02  0.0000E+00  0.0000E+00
 averages  1.8821E+04  0.0000E+00  1.7976E+04 -1.9976E+03  5.4858E+02  1.6689E+03  0.0000E+00  0.0000E+00  0.0000E+00
           3.7113E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  7.1012E+00
           6.8123E+02  7.3974E+02  8.8779E+03  1.7756E+04  2.0201E-02  8.6391E-03 -2.1292E+04
 ------------------------------------------------------------------------------------------------------------------------


 run terminating. elapsed cpu time =   3.69090E+02, job time =   5.000h, close time =  100.00s



 run terminated after    5000 steps. final averages calculated over    5000 steps.


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

     step     eng_tot    temp_tot     eng_cfg     eng_vdw     eng_cou     eng_bnd     eng_ang     eng_dih     eng_tet
 time          eng_pv    temp_rot     vir_cfg     vir_vdw     vir_cou     vir_bnd     vir_ang     vir_con     vir_tet
 cpu time      volume    temp_shl     eng_shl     vir_shl       alpha        beta       gamma     vir_pmf       press
 pimd         eng_qpi     eng_qvr     eng_rng     vir_rng     qms_rgr     qms_bnd     eng_the


 ------------------------------------------------------------------------------------------------------------------------
     5000  3.5458E+03  3.0066E+02  9.1264E+03 -1.5622E+01 -5.3774E+02  5.1588E+02  1.5253E+02  0.0000E+00  0.0000E+00
 500.000f  1.8865E+04  0.0000E+00  1.8771E+04 -1.8566E+03  5.3742E+02  2.0671E+03  0.0000E+00  0.0000E+00  0.0000E+00
   6.153m  3.7113E+03  0.0000E+00  0.0000E+00  0.0000E+00  9.0000E+01  9.0000E+01  9.0000E+01  0.0000E+00  2.6130E+00
           7.0115E+02  9.2344E+02  9.0113E+03  1.8023E+04  2.4086E-02  8.9583E-03 -1.5178E+04

  r.m.s.   3.9255E+03  6.9187E+01  3.0578E+03  2.1272E+01  3.5028E+01  3.3535E+02  7.3153E+01  0.0000E+00  0.0000E+00
 fluctn.   4.5697E+03  0.0000E+00  5.6543E+03  2.7092E+02  3.5023E+01  9.0883E+02  0.0000E+00  0.0000E+00  0.0000E+00
           2.7562E-12  0.0000E+00  0.0000E+00  0.0000E+00  1.4390E-13  1.4390E-13  1.4390E-13  0.0000E+00  2.7285E+01
           2.1664E+03  6.8430E+02  2.7126E+03  5.4251E+03  1.4409E-02  3.8213E-03  5.9587E+03
 ------------------------------------------------------------------------------------------------------------------------


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

            atom        D 
            OW         3.0248E+01
            HW         3.0248E+01


                Average pressure tensor                                       r.m.s. fluctuations 

           2.2775E+00 -8.4348E-02 -9.3179E-02                          2.6797E+01  2.4021E+00  2.3289E+00
          -8.4348E-02  2.9465E+00 -2.6845E-01                          2.4021E+00  2.8273E+01  2.6281E+00
          -9.3179E-02 -2.6845E-01  2.6151E+00                          2.3289E+00  2.6281E+00  2.7366E+01

            trace/3.   2.6130E+00


 gaussian moments of momenta. over  5.355000E+07 samples
    1.002092E+00    1.067262E+00    1.202658E+00    1.471710E+00    2.086320E+00


 sample of final configuration

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


      1  8.4039E-02 -5.6519E+00  1.4269E-02 -2.9679E-01 -3.0896E+00 -2.1860E+00 -3.8957E+04 -1.5061E+04 -2.8076E+03
    537  5.3496E+00  6.9538E-01 -7.7381E+00 -7.0953E+01 -2.6188E+01  4.1559E+01 -4.3759E+03 -5.3744E+02  5.5181E+03
   1073 -7.2504E+00 -5.8093E+00  1.1118E+00  5.0122E+01 -2.5699E+01  1.6680E+01  2.1470E+03  4.6542E+03  6.0648E+03
   1609  1.2003E+00 -2.5639E-01  4.1600E+00  1.0706E+00 -3.2996E+00 -4.5147E+00  1.7425E+04 -1.5539E+03 -3.7704E+03
   2145 -2.3765E-01 -5.0037E+00 -5.5715E-01  7.0039E+01  3.9805E+00  4.2807E+01 -5.7479E+02  8.0030E+03  4.6150E+03
   2681 -5.7481E-01  5.1392E+00 -5.2334E+00  3.4251E+01  5.4569E+01  3.0982E+01 -5.6548E+03 -1.6777E+03  1.3155E+03
   3217 -4.1408E+00 -5.2608E+00 -4.8761E+00 -1.1445E+01  1.0890E+01 -1.9087E+00 -3.2042E+04 -7.0981E+03 -2.7834E+03
   3753  3.8129E-01 -6.9807E-01  4.0280E+00  5.3343E+01 -1.3791E+01 -2.5586E+01  4.9313E+03 -1.0987E+04 -3.5659E+03
   4289  6.4831E+00 -6.8264E+00  7.5384E+00  9.8190E+01 -6.0513E+00  5.4314E+00  1.3255E+03  8.4231E+03  4.1745E+03
   4825 -2.8443E+00 -2.6016E+00 -2.8150E-01  1.1622E+01 -3.3534E+00  3.7484E+00 -2.9026E+04  1.5305E+04 -4.1531E+04
   5361 -4.3846E+00 -6.1170E+00 -5.2691E+00 -1.7552E+01  4.3010E+01 -5.0908E+01  3.2642E+03  1.4898E+03  8.1847E+03
   5897 -3.2079E+00 -6.7992E+00  3.9357E+00  5.1704E+01  1.7738E+01  1.2696E+02 -5.5744E+02 -4.5225E+03  5.1532E+03
   6433  6.1496E+00  1.4476E+00 -2.9903E+00  9.7390E+00  1.4076E+01  1.6112E+00 -2.7825E+03 -1.7186E+04 -4.0844E+04
   6969 -3.3954E+00 -3.4596E+00 -8.3792E-02 -3.9139E+01  1.0059E+02  2.7949E+01 -5.7620E+03  6.5559E+02  9.7324E+02
   7505 -1.9089E+00  6.5417E+00 -3.0551E-01 -1.3954E+01  5.7640E+00  6.1199E+01 -9.5682E+03 -5.2127E+03 -5.9598E+03
   8041 -4.4556E+00  3.0798E+00  1.4033E-01 -8.3167E+00 -3.9816E+00 -9.3983E+00 -4.8798E+04 -5.5373E+03  3.1197E+04
   8577  6.8941E+00  1.0124E+00 -2.4372E+00 -1.6794E+01  2.7435E+01  4.5570E+00  3.3373E+03 -3.4490E+03  4.9756E+03
   9113  6.5551E+00 -2.0770E+00 -3.4128E+00 -3.2176E+01  4.8772E+00 -2.6000E+01 -1.6903E+03 -3.0293E+03 -2.0238E+03
   9649 -3.5924E+00 -4.4344E+00  6.9022E+00 -1.4887E+00  2.1550E+00 -1.1305E+01  8.3163E+03 -3.7007E+04  1.1530E+04
  10185 -5.2898E+00  2.6099E+00 -2.1557E-01  1.8023E+01  2.9679E+01  2.0777E+01 -6.0025E+03 -4.6125E+03  1.4318E+03


            RADIAL DISTRIBUTION FUNCTIONS

calculated using      17500 configurations

g(r)  :OW      OW      

        r      g(r)         n(r)

    2.5394  0.000000E+00  0.000000E+00
    2.5897  0.000000E+00  0.000000E+00
    2.6399  1.147854E-03  1.389356E-04
    2.6902  4.510526E-03  7.058824E-04
    2.7405  2.600184E-02  4.097479E-03
    2.7908  6.460082E-02  1.283585E-02
    2.8411  1.162525E-01  2.913277E-02
    2.8914  2.020627E-01  5.847059E-02
    2.9417  3.473276E-01  1.106689E-01
    2.9919  5.667345E-01  1.987776E-01
    3.0422  8.278051E-01  3.318364E-01
    3.0925  1.091264E+00  5.130891E-01
    3.1428  1.413543E+00  7.555675E-01
    3.1931  1.797500E+00  1.073855E+00
    3.2434  2.199610E+00  1.475710E+00
    3.2936  2.446884E+00  1.936708E+00
    3.3439  2.541305E+00  2.430226E+00
    3.3942  2.613205E+00  2.953085E+00
    3.4445  2.640345E+00  3.497142E+00
    3.4948  2.615231E+00  4.051872E+00
    3.5451  2.493564E+00  4.596125E+00
    3.5954  2.302266E+00  5.112982E+00
    3.6456  2.097725E+00  5.597183E+00
    3.6959  1.920323E+00  6.052748E+00
    3.7462  1.774823E+00  6.485331E+00
    3.7965  1.631410E+00  6.893705E+00
    3.8468  1.485933E+00  7.275582E+00
    3.8971  1.350882E+00  7.631887E+00
    3.9474  1.265375E+00  7.974307E+00
    3.9976  1.185589E+00  8.303362E+00
    4.0479  1.120920E+00  8.622345E+00
    4.0982  1.064953E+00  8.932977E+00
    4.1485  1.021543E+00  9.238304E+00
    4.1988  9.610548E-01  9.532557E+00
    4.2491  9.081585E-01  9.817314E+00
    4.2993  8.594384E-01  1.009321E+01
    4.3496  8.008007E-01  1.035633E+01
    4.3999  7.434941E-01  1.060631E+01
    4.4502  7.062997E-01  1.084923E+01
    4.5005  6.912577E-01  1.109239E+01
    4.5508  6.915051E-01  1.134110E+01
    4.6011  6.748365E-01  1.158921E+01
    4.6513  6.545185E-01  1.183513E+01
    4.7016  6.567940E-01  1.208728E+01
    4.7519  6.534015E-01  1.234351E+01
    4.8022  6.270576E-01  1.259465E+01
    4.8525  5.988622E-01  1.283955E+01
    4.9028  6.006327E-01  1.309028E+01
    4.9530  5.974982E-01  1.334485E+01
    5.0033  5.895304E-01  1.360116E+01
    5.0536  6.075166E-01  1.387061E+01
    5.1039  6.374203E-01  1.415899E+01
    5.1542  6.827652E-01  1.447399E+01
    5.2045  7.296103E-01  1.481721E+01
    5.2548  7.505409E-01  1.517713E+01
    5.3050  7.562506E-01  1.554676E+01
    5.3553  7.550998E-01  1.592286E+01
    5.4056  7.735132E-01  1.631540E+01
    5.4559  7.960751E-01  1.672694E+01
    5.5062  7.880938E-01  1.714190E+01
    5.5565  7.937584E-01  1.756750E+01
    5.6067  8.291274E-01  1.802016E+01
    5.6570  8.750114E-01  1.850648E+01
    5.7073  9.316009E-01  1.903349E+01
    5.7576  9.693672E-01  1.959157E+01
    5.8079  9.892907E-01  2.017111E+01
    5.8582  9.986786E-01  2.076633E+01
    5.9085  1.020102E+00  2.138479E+01
    5.9587  1.035349E+00  2.202323E+01
    6.0090  1.080656E+00  2.270091E+01
    6.0593  1.137704E+00  2.342635E+01
    6.1096  1.157016E+00  2.417640E+01
    6.1599  1.190097E+00  2.496064E+01
    6.2102  1.220394E+00  2.577803E+01
    6.2604  1.253032E+00  2.663093E+01
    6.3107  1.267941E+00  2.750790E+01
    6.3610  1.254307E+00  2.838932E+01
    6.4113  1.231047E+00  2.926813E+01
    6.4616  1.221564E+00  3.015389E+01
    6.5119  1.242159E+00  3.106867E+01
    6.5622  1.242070E+00  3.199756E+01
    6.6124  1.232612E+00  3.293355E+01
    6.6627  1.241172E+00  3.389044E+01
    6.7130  1.234208E+00  3.485638E+01
    6.7633  1.217488E+00  3.582355E+01
    6.8136  1.200514E+00  3.679148E+01
    6.8639  1.166693E+00  3.774608E+01
    6.9141  1.137146E+00  3.869018E+01
    6.9644  1.129051E+00  3.964124E+01
    7.0147  1.116777E+00  4.059560E+01
    7.0650  1.112141E+00  4.155967E+01
    7.1153  1.109078E+00  4.253482E+01
    7.1656  1.084712E+00  4.350208E+01
    7.2159  1.061644E+00  4.446209E+01

g(r)  :OW      HW      

        r      g(r)         n(r)

    1.6845  0.000000E+00  0.000000E+00
    1.7348  0.000000E+00  0.000000E+00
    1.7851  3.036705E-05  3.361345E-06
    1.8354  5.745201E-05  1.008403E-05
    1.8857  1.360723E-04  2.689076E-05
    1.9360  3.915907E-04  7.787115E-05
    1.9862  8.544089E-04  1.949580E-04
    2.0365  2.255448E-03  5.198880E-04
    2.0868  6.466420E-03  1.498039E-03
    2.1371  1.716229E-02  4.220728E-03
    2.1874  4.421542E-02  1.156919E-02
    2.2377  9.539808E-02  2.816134E-02
    2.2880  1.794733E-01  6.079496E-02
    2.3382  2.979210E-01  1.173731E-01
    2.3885  4.404375E-01  2.046527E-01
    2.4388  5.917964E-01  3.269160E-01
    2.4891  7.350466E-01  4.851008E-01
    2.5394  8.597606E-01  6.776756E-01
    2.5897  9.600091E-01  9.013048E-01
    2.6399  1.030590E+00  1.150789E+00
    2.6902  1.072197E+00  1.420327E+00
    2.7405  1.088789E+00  1.704363E+00
    2.7908  1.096829E+00  2.001093E+00
    2.8411  1.095709E+00  2.308298E+00
    2.8914  1.083733E+00  2.622996E+00
    2.9417  1.078844E+00  2.947266E+00
    2.9919  1.076642E+00  3.282031E+00
    3.0422  1.074090E+00  3.627323E+00
    3.0925  1.080124E+00  3.986128E+00
    3.1428  1.091011E+00  4.360431E+00
    3.1931  1.111965E+00  4.754228E+00
    3.2434  1.141679E+00  5.171383E+00
    3.2936  1.166492E+00  5.610922E+00
    3.3439  1.200145E+00  6.077055E+00
    3.3942  1.223518E+00  6.566666E+00
    3.4445  1.241629E+00  7.078355E+00
    3.4948  1.255965E+00  7.611174E+00
    3.5451  1.271777E+00  8.166338E+00
    3.5954  1.285863E+00  8.743687E+00
    3.6456  1.296734E+00  9.342318E+00
    3.6959  1.305122E+00  9.961555E+00
    3.7462  1.315322E+00  1.060273E+01
    3.7965  1.320889E+00  1.126402E+01
    3.8468  1.327012E+00  1.194609E+01
    3.8971  1.323437E+00  1.264422E+01
    3.9474  1.316955E+00  1.335698E+01
    3.9976  1.300949E+00  1.407912E+01
    4.0479  1.284248E+00  1.481005E+01
    4.0982  1.254433E+00  1.554185E+01
    4.1485  1.220723E+00  1.627156E+01
    4.1988  1.182631E+00  1.699575E+01
    4.2491  1.137474E+00  1.770908E+01
    4.2993  1.089347E+00  1.840848E+01
    4.3496  1.041674E+00  1.909301E+01
    4.3999  9.986004E-01  1.976450E+01
    4.4502  9.625211E-01  2.042660E+01
    4.5005  9.298265E-01  2.108075E+01
    4.5508  8.939835E-01  2.172382E+01
    4.6011  8.635086E-01  2.235877E+01
    4.6513  8.374462E-01  2.298809E+01
    4.7016  8.182090E-01  2.361631E+01
    4.7519  8.065420E-01  2.424890E+01
    4.8022  7.985633E-01  2.488855E+01
    4.8525  7.949365E-01  2.553871E+01
    4.9028  7.930559E-01  2.620083E+01
    4.9530  7.948585E-01  2.687815E+01
    5.0033  7.943065E-01  2.756881E+01
    5.0536  7.947620E-01  2.827382E+01
    5.1039  7.981010E-01  2.899596E+01
    5.1542  8.062469E-01  2.973991E+01
    5.2045  8.188870E-01  3.051034E+01
    5.2548  8.295254E-01  3.130593E+01
    5.3050  8.451323E-01  3.213208E+01
    5.3553  8.588538E-01  3.298763E+01
    5.4056  8.731761E-01  3.387386E+01
    5.4559  8.869797E-01  3.479093E+01
    5.5062  9.001315E-01  3.573883E+01
    5.5565  9.168992E-01  3.672210E+01
    5.6067  9.303697E-01  3.773796E+01
    5.6570  9.452727E-01  3.878868E+01
    5.7073  9.595332E-01  3.987431E+01
    5.7576  9.749337E-01  4.099688E+01
    5.8079  9.907668E-01  4.215769E+01
    5.8582  1.002473E+00  4.335265E+01
    5.9085  1.016155E+00  4.458480E+01
    5.9587  1.030100E+00  4.585521E+01
    6.0090  1.042989E+00  4.716331E+01
    6.0593  1.054556E+00  4.850816E+01
    6.1096  1.065540E+00  4.988965E+01
    6.1599  1.074303E+00  5.130553E+01
    6.2102  1.079259E+00  5.275126E+01
    6.2604  1.081834E+00  5.422400E+01
    6.3107  1.083552E+00  5.572287E+01
    6.3610  1.088982E+00  5.725336E+01
    6.4113  1.093255E+00  5.881424E+01
    6.4616  1.096435E+00  6.040431E+01
    6.5119  1.100921E+00  6.202583E+01
    6.5622  1.104357E+00  6.367763E+01
    6.6124  1.106396E+00  6.535794E+01
    6.6627  1.106931E+00  6.706473E+01
    6.7130  1.105677E+00  6.879541E+01
    6.7633  1.102071E+00  7.054639E+01
    6.8136  1.096679E+00  7.231481E+01
    6.8639  1.087773E+00  7.409485E+01
    6.9141  1.080287E+00  7.588864E+01
    6.9644  1.072471E+00  7.769545E+01
    7.0147  1.065127E+00  7.951589E+01
    7.0650  1.056592E+00  8.134772E+01
    7.1153  1.052235E+00  8.319807E+01
    7.1656  1.046773E+00  8.506491E+01
    7.2159  1.039056E+00  8.694410E+01

g(r)  :HW      HW      

        r      g(r)         n(r)

    1.2823  0.000000E+00  0.000000E+00
    1.3325  0.000000E+00  0.000000E+00
    1.3828  8.433806E-06  5.602241E-07
    1.4331  0.000000E+00  5.602241E-07
    1.4834  1.465822E-05  1.680672E-06
    1.5337  5.485147E-05  6.162465E-06
    1.5840  1.349891E-04  1.792717E-05
    1.6343  1.932350E-04  3.585434E-05
    1.6845  3.807937E-04  7.338936E-05
    1.7348  7.877449E-04  1.557423E-04
    1.7851  1.341212E-03  3.042017E-04
    1.8354  2.020396E-03  5.406162E-04
    1.8857  3.383665E-03  9.585434E-04
    1.9360  5.753371E-03  1.707563E-03
    1.9862  1.112776E-02  3.232493E-03
    2.0365  1.877855E-02  5.937815E-03
    2.0868  3.309874E-02  1.094454E-02
    2.1371  5.534662E-02  1.972493E-02
    2.1874  8.891624E-02  3.450252E-02
    2.2377  1.355421E-01  5.807675E-02
    2.2880  1.950942E-01  9.355070E-02
    2.3382  2.688552E-01  1.446090E-01
    2.3885  3.574749E-01  2.154482E-01
    2.4388  4.559685E-01  3.096499E-01
    2.4891  5.614037E-01  4.304661E-01
    2.5394  6.739276E-01  5.814168E-01
    2.5897  7.831119E-01  7.638387E-01
    2.6399  8.887702E-01  9.789910E-01
    2.6902  9.830851E-01  1.226127E+00
    2.7405  1.069773E+00  1.505203E+00
    2.7908  1.148468E+00  1.815903E+00
    2.8411  1.207525E+00  2.154458E+00
    2.8914  1.262659E+00  2.521113E+00
    2.9417  1.305371E+00  2.913470E+00
    2.9919  1.335453E+00  3.328709E+00
    3.0422  1.360717E+00  3.766143E+00
    3.0925  1.374394E+00  4.222701E+00
    3.1428  1.381452E+00  4.696649E+00
    3.1931  1.381569E+00  5.185925E+00
    3.2434  1.379850E+00  5.690104E+00
    3.2936  1.373397E+00  6.207606E+00
    3.3439  1.358748E+00  6.735341E+00
    3.3942  1.343419E+00  7.272932E+00
    3.4445  1.327640E+00  7.820066E+00
    3.4948  1.306480E+00  8.374315E+00
    3.5451  1.282294E+00  8.934070E+00
    3.5954  1.254277E+00  9.497238E+00
    3.6456  1.232320E+00  1.006613E+01
    3.6959  1.203383E+00  1.063710E+01
    3.7462  1.174666E+00  1.120971E+01
    3.7965  1.151603E+00  1.178624E+01
    3.8468  1.126508E+00  1.236526E+01
    3.8971  1.107849E+00  1.294966E+01
    3.9474  1.086559E+00  1.353773E+01
    3.9976  1.063376E+00  1.412800E+01
    4.0479  1.042950E+00  1.472159E+01
    4.0982  1.022158E+00  1.531789E+01
    4.1485  9.981291E-01  1.591454E+01
    4.1988  9.763898E-01  1.651244E+01
    4.2491  9.594730E-01  1.711413E+01
    4.2993  9.430976E-01  1.771964E+01
    4.3496  9.275307E-01  1.832916E+01
    4.3999  9.153684E-01  1.894468E+01
    4.4502  9.042741E-01  1.956672E+01
    4.5005  8.981402E-01  2.019858E+01
    4.5508  8.907537E-01  2.083932E+01
    4.6011  8.849054E-01  2.149000E+01
    4.6513  8.805616E-01  2.215172E+01
    4.7016  8.769896E-01  2.282508E+01
    4.7519  8.734565E-01  2.351015E+01
    4.8022  8.731138E-01  2.420952E+01
    4.8525  8.737984E-01  2.492417E+01
    4.9028  8.718778E-01  2.565211E+01
    4.9530  8.743859E-01  2.639719E+01
    5.0033  8.774506E-01  2.716014E+01
    5.0536  8.823005E-01  2.794281E+01
    5.1039  8.854698E-01  2.874399E+01
    5.1542  8.912440E-01  2.956638E+01
    5.2045  8.979576E-01  3.041120E+01
    5.2548  9.067190E-01  3.128082E+01
    5.3050  9.157316E-01  3.217599E+01
    5.3553  9.291588E-01  3.310157E+01
    5.4056  9.422526E-01  3.405791E+01
    5.4559  9.549113E-01  3.504522E+01
    5.5062  9.640999E-01  3.606048E+01
    5.5565  9.735966E-01  3.710455E+01
    5.6067  9.798797E-01  3.817447E+01
    5.6570  9.884971E-01  3.927324E+01
    5.7073  9.986372E-01  4.040311E+01
    5.7576  1.008452E+00  4.156428E+01
    5.8079  1.018511E+00  4.275760E+01
    5.8582  1.026947E+00  4.398173E+01
    5.9085  1.032771E+00  4.523402E+01
    5.9587  1.039308E+00  4.651579E+01
    6.0090  1.044566E+00  4.782587E+01
    6.0593  1.052293E+00  4.916783E+01
    6.1096  1.058065E+00  5.053963E+01
    6.1599  1.063350E+00  5.194108E+01
    6.2102  1.066290E+00  5.336943E+01
    6.2604  1.068792E+00  5.482442E+01
    6.3107  1.070947E+00  5.630586E+01
    6.3610  1.073098E+00  5.781402E+01
    6.4113  1.071643E+00  5.934404E+01
    6.4616  1.068181E+00  6.089313E+01
    6.5119  1.066971E+00  6.246465E+01
    6.5622  1.064361E+00  6.405663E+01
    6.6124  1.060559E+00  6.566733E+01
    6.6627  1.056613E+00  6.729653E+01
    6.7130  1.050038E+00  6.894012E+01
    6.7633  1.044888E+00  7.060025E+01
    6.8136  1.042295E+00  7.228097E+01
    6.8639  1.035356E+00  7.397524E+01
    6.9141  1.029764E+00  7.568513E+01
    6.9644  1.023944E+00  7.741019E+01
    7.0147  1.018302E+00  7.915060E+01
    7.0650  1.012652E+00  8.090626E+01
    7.1153  1.009492E+00  8.268144E+01
    7.1656  1.004383E+00  8.447268E+01
    7.2159  1.002504E+00  8.628576E+01

 time elapsed since job start =         369.180 seconds

