DL_POLY PIMD TEST CASE 102 water molecules                                      
         3       144
OW      OW      
  2.514236E-02  0.000000E+00
  7.542708E-02  0.000000E+00
  1.257118E-01  0.000000E+00
  1.759965E-01  0.000000E+00
  2.262813E-01  0.000000E+00
  2.765660E-01  0.000000E+00
  3.268507E-01  0.000000E+00
  3.771354E-01  0.000000E+00
  4.274201E-01  0.000000E+00
  4.777049E-01  0.000000E+00
  5.279896E-01  0.000000E+00
  5.782743E-01  0.000000E+00
  6.285590E-01  0.000000E+00
  6.788437E-01  0.000000E+00
  7.291285E-01  0.000000E+00
  7.794132E-01  0.000000E+00
  8.296979E-01  0.000000E+00
  8.799826E-01  0.000000E+00
  9.302674E-01  0.000000E+00
  9.805521E-01  0.000000E+00
  1.030837E+00  0.000000E+00
  1.081122E+00  0.000000E+00
  1.131406E+00  0.000000E+00
  1.181691E+00  0.000000E+00
  1.231976E+00  0.000000E+00
  1.282260E+00  0.000000E+00
  1.332545E+00  0.000000E+00
  1.382830E+00  0.000000E+00
  1.433115E+00  0.000000E+00
  1.483399E+00  0.000000E+00
  1.533684E+00  0.000000E+00
  1.583969E+00  0.000000E+00
  1.634253E+00  0.000000E+00
  1.684538E+00  0.000000E+00
  1.734823E+00  0.000000E+00
  1.785108E+00  0.000000E+00
  1.835392E+00  0.000000E+00
  1.885677E+00  0.000000E+00
  1.935962E+00  0.000000E+00
  1.986247E+00  0.000000E+00
  2.036531E+00  0.000000E+00
  2.086816E+00  0.000000E+00
  2.137101E+00  0.000000E+00
  2.187385E+00  0.000000E+00
  2.237670E+00  0.000000E+00
  2.287955E+00  0.000000E+00
  2.338240E+00  0.000000E+00
  2.388524E+00  0.000000E+00
  2.438809E+00  0.000000E+00
  2.489094E+00  0.000000E+00
  2.539378E+00  0.000000E+00
  2.589663E+00  0.000000E+00
  2.639948E+00  1.147854E-03
  2.690233E+00  4.510526E-03
  2.740517E+00  2.600184E-02
  2.790802E+00  6.460082E-02
  2.841087E+00  1.162525E-01
  2.891372E+00  2.020627E-01
  2.941656E+00  3.473276E-01
  2.991941E+00  5.667345E-01
  3.042226E+00  8.278051E-01
  3.092510E+00  1.091264E+00
  3.142795E+00  1.413543E+00
  3.193080E+00  1.797500E+00
  3.243365E+00  2.199610E+00
  3.293649E+00  2.446884E+00
  3.343934E+00  2.541305E+00
  3.394219E+00  2.613205E+00
  3.444503E+00  2.640345E+00
  3.494788E+00  2.615231E+00
  3.545073E+00  2.493564E+00
  3.595358E+00  2.302266E+00
  3.645642E+00  2.097725E+00
  3.695927E+00  1.920323E+00
  3.746212E+00  1.774823E+00
  3.796497E+00  1.631410E+00
  3.846781E+00  1.485933E+00
  3.897066E+00  1.350882E+00
  3.947351E+00  1.265375E+00
  3.997635E+00  1.185589E+00
  4.047920E+00  1.120920E+00
  4.098205E+00  1.064953E+00
  4.148490E+00  1.021543E+00
  4.198774E+00  9.610548E-01
  4.249059E+00  9.081585E-01
  4.299344E+00  8.594384E-01
  4.349628E+00  8.008007E-01
  4.399913E+00  7.434941E-01
  4.450198E+00  7.062997E-01
  4.500483E+00  6.912577E-01
  4.550767E+00  6.915051E-01
  4.601052E+00  6.748365E-01
  4.651337E+00  6.545185E-01
  4.701622E+00  6.567940E-01
  4.751906E+00  6.534015E-01
  4.802191E+00  6.270576E-01
  4.852476E+00  5.988622E-01
  4.902760E+00  6.006327E-01
  4.953045E+00  5.974982E-01
  5.003330E+00  5.895304E-01
  5.053615E+00  6.075166E-01
  5.103899E+00  6.374203E-01
  5.154184E+00  6.827652E-01
  5.204469E+00  7.296103E-01
  5.254753E+00  7.505409E-01
  5.305038E+00  7.562506E-01
  5.355323E+00  7.550998E-01
  5.405608E+00  7.735132E-01
  5.455892E+00  7.960751E-01
  5.506177E+00  7.880938E-01
  5.556462E+00  7.937584E-01
  5.606747E+00  8.291274E-01
  5.657031E+00  8.750114E-01
  5.707316E+00  9.316009E-01
  5.757601E+00  9.693672E-01
  5.807885E+00  9.892907E-01
  5.858170E+00  9.986786E-01
  5.908455E+00  1.020102E+00
  5.958740E+00  1.035349E+00
  6.009024E+00  1.080656E+00
  6.059309E+00  1.137704E+00
  6.109594E+00  1.157016E+00
  6.159878E+00  1.190097E+00
  6.210163E+00  1.220394E+00
  6.260448E+00  1.253032E+00
  6.310733E+00  1.267941E+00
  6.361017E+00  1.254307E+00
  6.411302E+00  1.231047E+00
  6.461587E+00  1.221564E+00
  6.511872E+00  1.242159E+00
  6.562156E+00  1.242070E+00
  6.612441E+00  1.232612E+00
  6.662726E+00  1.241172E+00
  6.713010E+00  1.234208E+00
  6.763295E+00  1.217488E+00
  6.813580E+00  1.200514E+00
  6.863865E+00  1.166693E+00
  6.914149E+00  1.137146E+00
  6.964434E+00  1.129051E+00
  7.014719E+00  1.116777E+00
  7.065003E+00  1.112141E+00
  7.115288E+00  1.109078E+00
  7.165573E+00  1.084712E+00
  7.215858E+00  1.061644E+00
OW      HW      
  2.514236E-02  0.000000E+00
  7.542708E-02  0.000000E+00
  1.257118E-01  0.000000E+00
  1.759965E-01  0.000000E+00
  2.262813E-01  0.000000E+00
  2.765660E-01  0.000000E+00
  3.268507E-01  0.000000E+00
  3.771354E-01  0.000000E+00
  4.274201E-01  0.000000E+00
  4.777049E-01  0.000000E+00
  5.279896E-01  0.000000E+00
  5.782743E-01  0.000000E+00
  6.285590E-01  0.000000E+00
  6.788437E-01  0.000000E+00
  7.291285E-01  0.000000E+00
  7.794132E-01  0.000000E+00
  8.296979E-01  0.000000E+00
  8.799826E-01  0.000000E+00
  9.302674E-01  0.000000E+00
  9.805521E-01  0.000000E+00
  1.030837E+00  0.000000E+00
  1.081122E+00  0.000000E+00
  1.131406E+00  0.000000E+00
  1.181691E+00  0.000000E+00
  1.231976E+00  0.000000E+00
  1.282260E+00  0.000000E+00
  1.332545E+00  0.000000E+00
  1.382830E+00  0.000000E+00
  1.433115E+00  0.000000E+00
  1.483399E+00  0.000000E+00
  1.533684E+00  0.000000E+00
  1.583969E+00  0.000000E+00
  1.634253E+00  0.000000E+00
  1.684538E+00  0.000000E+00
  1.734823E+00  0.000000E+00
  1.785108E+00  3.036705E-05
  1.835392E+00  5.745201E-05
  1.885677E+00  1.360723E-04
  1.935962E+00  3.915907E-04
  1.986247E+00  8.544089E-04
  2.036531E+00  2.255448E-03
  2.086816E+00  6.466420E-03
  2.137101E+00  1.716229E-02
  2.187385E+00  4.421542E-02
  2.237670E+00  9.539808E-02
  2.287955E+00  1.794733E-01
  2.338240E+00  2.979210E-01
  2.388524E+00  4.404375E-01
  2.438809E+00  5.917964E-01
  2.489094E+00  7.350466E-01
  2.539378E+00  8.597606E-01
  2.589663E+00  9.600091E-01
  2.639948E+00  1.030590E+00
  2.690233E+00  1.072197E+00
  2.740517E+00  1.088789E+00
  2.790802E+00  1.096829E+00
  2.841087E+00  1.095709E+00
  2.891372E+00  1.083733E+00
  2.941656E+00  1.078844E+00
  2.991941E+00  1.076642E+00
  3.042226E+00  1.074090E+00
  3.092510E+00  1.080124E+00
  3.142795E+00  1.091011E+00
  3.193080E+00  1.111965E+00
  3.243365E+00  1.141679E+00
  3.293649E+00  1.166492E+00
  3.343934E+00  1.200145E+00
  3.394219E+00  1.223518E+00
  3.444503E+00  1.241629E+00
  3.494788E+00  1.255965E+00
  3.545073E+00  1.271777E+00
  3.595358E+00  1.285863E+00
  3.645642E+00  1.296734E+00
  3.695927E+00  1.305122E+00
  3.746212E+00  1.315322E+00
  3.796497E+00  1.320889E+00
  3.846781E+00  1.327012E+00
  3.897066E+00  1.323437E+00
  3.947351E+00  1.316955E+00
  3.997635E+00  1.300949E+00
  4.047920E+00  1.284248E+00
  4.098205E+00  1.254433E+00
  4.148490E+00  1.220723E+00
  4.198774E+00  1.182631E+00
  4.249059E+00  1.137474E+00
  4.299344E+00  1.089347E+00
  4.349628E+00  1.041674E+00
  4.399913E+00  9.986004E-01
  4.450198E+00  9.625211E-01
  4.500483E+00  9.298265E-01
  4.550767E+00  8.939835E-01
  4.601052E+00  8.635086E-01
  4.651337E+00  8.374462E-01
  4.701622E+00  8.182090E-01
  4.751906E+00  8.065420E-01
  4.802191E+00  7.985633E-01
  4.852476E+00  7.949365E-01
  4.902760E+00  7.930559E-01
  4.953045E+00  7.948585E-01
  5.003330E+00  7.943065E-01
  5.053615E+00  7.947620E-01
  5.103899E+00  7.981010E-01
  5.154184E+00  8.062469E-01
  5.204469E+00  8.188870E-01
  5.254753E+00  8.295254E-01
  5.305038E+00  8.451323E-01
  5.355323E+00  8.588538E-01
  5.405608E+00  8.731761E-01
  5.455892E+00  8.869797E-01
  5.506177E+00  9.001315E-01
  5.556462E+00  9.168992E-01
  5.606747E+00  9.303697E-01
  5.657031E+00  9.452727E-01
  5.707316E+00  9.595332E-01
  5.757601E+00  9.749337E-01
  5.807885E+00  9.907668E-01
  5.858170E+00  1.002473E+00
  5.908455E+00  1.016155E+00
  5.958740E+00  1.030100E+00
  6.009024E+00  1.042989E+00
  6.059309E+00  1.054556E+00
  6.109594E+00  1.065540E+00
  6.159878E+00  1.074303E+00
  6.210163E+00  1.079259E+00
  6.260448E+00  1.081834E+00
  6.310733E+00  1.083552E+00
  6.361017E+00  1.088982E+00
  6.411302E+00  1.093255E+00
  6.461587E+00  1.096435E+00
  6.511872E+00  1.100921E+00
  6.562156E+00  1.104357E+00
  6.612441E+00  1.106396E+00
  6.662726E+00  1.106931E+00
  6.713010E+00  1.105677E+00
  6.763295E+00  1.102071E+00
  6.813580E+00  1.096679E+00
  6.863865E+00  1.087773E+00
  6.914149E+00  1.080287E+00
  6.964434E+00  1.072471E+00
  7.014719E+00  1.065127E+00
  7.065003E+00  1.056592E+00
  7.115288E+00  1.052235E+00
  7.165573E+00  1.046773E+00
  7.215858E+00  1.039056E+00
HW      HW      
  2.514236E-02  0.000000E+00
  7.542708E-02  0.000000E+00
  1.257118E-01  0.000000E+00
  1.759965E-01  0.000000E+00
  2.262813E-01  0.000000E+00
  2.765660E-01  0.000000E+00
  3.268507E-01  0.000000E+00
  3.771354E-01  0.000000E+00
  4.274201E-01  0.000000E+00
  4.777049E-01  0.000000E+00
  5.279896E-01  0.000000E+00
  5.782743E-01  0.000000E+00
  6.285590E-01  0.000000E+00
  6.788437E-01  0.000000E+00
  7.291285E-01  0.000000E+00
  7.794132E-01  0.000000E+00
  8.296979E-01  0.000000E+00
  8.799826E-01  0.000000E+00
  9.302674E-01  0.000000E+00
  9.805521E-01  0.000000E+00
  1.030837E+00  0.000000E+00
  1.081122E+00  0.000000E+00
  1.131406E+00  0.000000E+00
  1.181691E+00  0.000000E+00
  1.231976E+00  0.000000E+00
  1.282260E+00  0.000000E+00
  1.332545E+00  0.000000E+00
  1.382830E+00  8.433806E-06
  1.433115E+00  0.000000E+00
  1.483399E+00  1.465822E-05
  1.533684E+00  5.485147E-05
  1.583969E+00  1.349891E-04
  1.634253E+00  1.932350E-04
  1.684538E+00  3.807937E-04
  1.734823E+00  7.877449E-04
  1.785108E+00  1.341212E-03
  1.835392E+00  2.020396E-03
  1.885677E+00  3.383665E-03
  1.935962E+00  5.753371E-03
  1.986247E+00  1.112776E-02
  2.036531E+00  1.877855E-02
  2.086816E+00  3.309874E-02
  2.137101E+00  5.534662E-02
  2.187385E+00  8.891624E-02
  2.237670E+00  1.355421E-01
  2.287955E+00  1.950942E-01
  2.338240E+00  2.688552E-01
  2.388524E+00  3.574749E-01
  2.438809E+00  4.559685E-01
  2.489094E+00  5.614037E-01
  2.539378E+00  6.739276E-01
  2.589663E+00  7.831119E-01
  2.639948E+00  8.887702E-01
  2.690233E+00  9.830851E-01
  2.740517E+00  1.069773E+00
  2.790802E+00  1.148468E+00
  2.841087E+00  1.207525E+00
  2.891372E+00  1.262659E+00
  2.941656E+00  1.305371E+00
  2.991941E+00  1.335453E+00
  3.042226E+00  1.360717E+00
  3.092510E+00  1.374394E+00
  3.142795E+00  1.381452E+00
  3.193080E+00  1.381569E+00
  3.243365E+00  1.379850E+00
  3.293649E+00  1.373397E+00
  3.343934E+00  1.358748E+00
  3.394219E+00  1.343419E+00
  3.444503E+00  1.327640E+00
  3.494788E+00  1.306480E+00
  3.545073E+00  1.282294E+00
  3.595358E+00  1.254277E+00
  3.645642E+00  1.232320E+00
  3.695927E+00  1.203383E+00
  3.746212E+00  1.174666E+00
  3.796497E+00  1.151603E+00
  3.846781E+00  1.126508E+00
  3.897066E+00  1.107849E+00
  3.947351E+00  1.086559E+00
  3.997635E+00  1.063376E+00
  4.047920E+00  1.042950E+00
  4.098205E+00  1.022158E+00
  4.148490E+00  9.981291E-01
  4.198774E+00  9.763898E-01
  4.249059E+00  9.594730E-01
  4.299344E+00  9.430976E-01
  4.349628E+00  9.275307E-01
  4.399913E+00  9.153684E-01
  4.450198E+00  9.042741E-01
  4.500483E+00  8.981402E-01
  4.550767E+00  8.907537E-01
  4.601052E+00  8.849054E-01
  4.651337E+00  8.805616E-01
  4.701622E+00  8.769896E-01
  4.751906E+00  8.734565E-01
  4.802191E+00  8.731138E-01
  4.852476E+00  8.737984E-01
  4.902760E+00  8.718778E-01
  4.953045E+00  8.743859E-01
  5.003330E+00  8.774506E-01
  5.053615E+00  8.823005E-01
  5.103899E+00  8.854698E-01
  5.154184E+00  8.912440E-01
  5.204469E+00  8.979576E-01
  5.254753E+00  9.067190E-01
  5.305038E+00  9.157316E-01
  5.355323E+00  9.291588E-01
  5.405608E+00  9.422526E-01
  5.455892E+00  9.549113E-01
  5.506177E+00  9.640999E-01
  5.556462E+00  9.735966E-01
  5.606747E+00  9.798797E-01
  5.657031E+00  9.884971E-01
  5.707316E+00  9.986372E-01
  5.757601E+00  1.008452E+00
  5.807885E+00  1.018511E+00
  5.858170E+00  1.026947E+00
  5.908455E+00  1.032771E+00
  5.958740E+00  1.039308E+00
  6.009024E+00  1.044566E+00
  6.059309E+00  1.052293E+00
  6.109594E+00  1.058065E+00
  6.159878E+00  1.063350E+00
  6.210163E+00  1.066290E+00
  6.260448E+00  1.068792E+00
  6.310733E+00  1.070947E+00
  6.361017E+00  1.073098E+00
  6.411302E+00  1.071643E+00
  6.461587E+00  1.068181E+00
  6.511872E+00  1.066971E+00
  6.562156E+00  1.064361E+00
  6.612441E+00  1.060559E+00
  6.662726E+00  1.056613E+00
  6.713010E+00  1.050038E+00
  6.763295E+00  1.044888E+00
  6.813580E+00  1.042295E+00
  6.863865E+00  1.035356E+00
  6.914149E+00  1.029764E+00
  6.964434E+00  1.023944E+00
  7.014719E+00  1.018302E+00
  7.065003E+00  1.012652E+00
  7.115288E+00  1.009492E+00
  7.165573E+00  1.004383E+00
  7.215858E+00  1.002504E+00
