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  1.000460E-05
  2.589663E+00  4.617533E-04
  2.639948E+00  3.175113E-03
  2.690233E+00  1.581358E-02
  2.740517E+00  4.127481E-02
  2.790802E+00  7.665291E-02
  2.841087E+00  1.369853E-01
  2.891372E+00  2.568151E-01
  2.941656E+00  4.427799E-01
  2.991941E+00  6.966761E-01
  3.042226E+00  1.023019E+00
  3.092510E+00  1.353090E+00
  3.142795E+00  1.690043E+00
  3.193080E+00  1.988176E+00
  3.243365E+00  2.179990E+00
  3.293649E+00  2.358260E+00
  3.343934E+00  2.506133E+00
  3.394219E+00  2.511276E+00
  3.444503E+00  2.416908E+00
  3.494788E+00  2.377429E+00
  3.545073E+00  2.299940E+00
  3.595358E+00  2.146895E+00
  3.645642E+00  1.969575E+00
  3.695927E+00  1.793285E+00
  3.746212E+00  1.674732E+00
  3.796497E+00  1.567514E+00
  3.846781E+00  1.447357E+00
  3.897066E+00  1.317178E+00
  3.947351E+00  1.186552E+00
  3.997635E+00  1.076930E+00
  4.047920E+00  1.050269E+00
  4.098205E+00  1.007753E+00
  4.148490E+00  9.747848E-01
  4.198774E+00  9.439577E-01
  4.249059E+00  9.084908E-01
  4.299344E+00  8.754832E-01
  4.349628E+00  8.225841E-01
  4.399913E+00  7.673251E-01
  4.450198E+00  7.206692E-01
  4.500483E+00  6.834761E-01
  4.550767E+00  6.719662E-01
  4.601052E+00  6.803922E-01
  4.651337E+00  6.841746E-01
  4.701622E+00  6.733423E-01
  4.751906E+00  6.549501E-01
  4.802191E+00  6.708037E-01
  4.852476E+00  7.070234E-01
  4.902760E+00  7.263301E-01
  4.953045E+00  7.330401E-01
  5.003330E+00  7.148954E-01
  5.053615E+00  7.207139E-01
  5.103899E+00  7.263190E-01
  5.154184E+00  7.364700E-01
  5.204469E+00  7.558939E-01
  5.254753E+00  7.814547E-01
  5.305038E+00  7.886145E-01
  5.355323E+00  7.924018E-01
  5.405608E+00  7.998047E-01
  5.455892E+00  8.268605E-01
  5.506177E+00  8.385438E-01
  5.556462E+00  8.552875E-01
  5.606747E+00  8.732563E-01
  5.657031E+00  8.863533E-01
  5.707316E+00  9.197330E-01
  5.757601E+00  9.637330E-01
  5.807885E+00  1.000870E+00
  5.858170E+00  1.038105E+00
  5.908455E+00  1.071482E+00
  5.958740E+00  1.082195E+00
  6.009024E+00  1.093580E+00
  6.059309E+00  1.129190E+00
  6.109594E+00  1.162014E+00
  6.159878E+00  1.162223E+00
  6.210163E+00  1.160405E+00
  6.260448E+00  1.170590E+00
  6.310733E+00  1.167266E+00
  6.361017E+00  1.175600E+00
  6.411302E+00  1.197924E+00
  6.461587E+00  1.192299E+00
  6.511872E+00  1.169176E+00
  6.562156E+00  1.154866E+00
  6.612441E+00  1.143649E+00
  6.662726E+00  1.153884E+00
  6.713010E+00  1.148047E+00
  6.763295E+00  1.132396E+00
  6.813580E+00  1.096860E+00
  6.863865E+00  1.075637E+00
  6.914149E+00  1.082973E+00
  6.964434E+00  1.082696E+00
  7.014719E+00  1.096402E+00
  7.065003E+00  1.100970E+00
  7.115288E+00  1.101473E+00
  7.165573E+00  1.076716E+00
  7.215858E+00  1.039170E+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  1.012235E-05
  1.835392E+00  3.351367E-05
  1.885677E+00  6.350042E-05
  1.935962E+00  2.237661E-04
  1.986247E+00  5.641551E-04
  2.036531E+00  1.788803E-03
  2.086816E+00  5.659043E-03
  2.137101E+00  1.726117E-02
  2.187385E+00  4.493004E-02
  2.237670E+00  9.863846E-02
  2.287955E+00  1.862424E-01
  2.338240E+00  3.102577E-01
  2.388524E+00  4.583554E-01
  2.438809E+00  6.122913E-01
  2.489094E+00  7.593373E-01
  2.539378E+00  8.825736E-01
  2.589663E+00  9.826590E-01
  2.639948E+00  1.051604E+00
  2.690233E+00  1.092517E+00
  2.740517E+00  1.114407E+00
  2.790802E+00  1.115304E+00
  2.841087E+00  1.103763E+00
  2.891372E+00  1.085759E+00
  2.941656E+00  1.077083E+00
  2.991941E+00  1.065905E+00
  3.042226E+00  1.058776E+00
  3.092510E+00  1.063638E+00
  3.142795E+00  1.073611E+00
  3.193080E+00  1.088561E+00
  3.243365E+00  1.113935E+00
  3.293649E+00  1.141217E+00
  3.343934E+00  1.170413E+00
  3.394219E+00  1.201306E+00
  3.444503E+00  1.223521E+00
  3.494788E+00  1.238162E+00
  3.545073E+00  1.258968E+00
  3.595358E+00  1.273744E+00
  3.645642E+00  1.283358E+00
  3.695927E+00  1.290316E+00
  3.746212E+00  1.304349E+00
  3.796497E+00  1.312780E+00
  3.846781E+00  1.316454E+00
  3.897066E+00  1.318146E+00
  3.947351E+00  1.307101E+00
  3.997635E+00  1.288768E+00
  4.047920E+00  1.267024E+00
  4.098205E+00  1.234007E+00
  4.148490E+00  1.197211E+00
  4.198774E+00  1.156749E+00
  4.249059E+00  1.115543E+00
  4.299344E+00  1.070879E+00
  4.349628E+00  1.027546E+00
  4.399913E+00  9.860959E-01
  4.450198E+00  9.527953E-01
  4.500483E+00  9.199012E-01
  4.550767E+00  8.967459E-01
  4.601052E+00  8.759243E-01
  4.651337E+00  8.587914E-01
  4.701622E+00  8.464672E-01
  4.751906E+00  8.366246E-01
  4.802191E+00  8.278787E-01
  4.852476E+00  8.240427E-01
  4.902760E+00  8.229303E-01
  4.953045E+00  8.268328E-01
  5.003330E+00  8.318233E-01
  5.053615E+00  8.321618E-01
  5.103899E+00  8.378373E-01
  5.154184E+00  8.458795E-01
  5.204469E+00  8.558348E-01
  5.254753E+00  8.680293E-01
  5.305038E+00  8.779943E-01
  5.355323E+00  8.878758E-01
  5.405608E+00  8.989775E-01
  5.455892E+00  9.102151E-01
  5.506177E+00  9.182001E-01
  5.556462E+00  9.262132E-01
  5.606747E+00  9.370110E-01
  5.657031E+00  9.475488E-01
  5.707316E+00  9.596377E-01
  5.757601E+00  9.690675E-01
  5.807885E+00  9.804004E-01
  5.858170E+00  9.917571E-01
  5.908455E+00  1.000475E+00
  5.958740E+00  1.009351E+00
  6.009024E+00  1.018287E+00
  6.059309E+00  1.024104E+00
  6.109594E+00  1.031028E+00
  6.159878E+00  1.038372E+00
  6.210163E+00  1.047622E+00
  6.260448E+00  1.054482E+00
  6.310733E+00  1.060774E+00
  6.361017E+00  1.067409E+00
  6.411302E+00  1.072791E+00
  6.461587E+00  1.078932E+00
  6.511872E+00  1.085535E+00
  6.562156E+00  1.092679E+00
  6.612441E+00  1.097380E+00
  6.662726E+00  1.098790E+00
  6.713010E+00  1.095392E+00
  6.763295E+00  1.091809E+00
  6.813580E+00  1.088339E+00
  6.863865E+00  1.083488E+00
  6.914149E+00  1.074901E+00
  6.964434E+00  1.067562E+00
  7.014719E+00  1.058859E+00
  7.065003E+00  1.050912E+00
  7.115288E+00  1.041196E+00
  7.165573E+00  1.033324E+00
  7.215858E+00  1.023487E+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  0.000000E+00
  1.433115E+00  0.000000E+00
  1.483399E+00  0.000000E+00
  1.533684E+00  1.371287E-05
  1.583969E+00  1.928415E-05
  1.634253E+00  6.038594E-05
  1.684538E+00  7.956884E-05
  1.734823E+00  2.304288E-04
  1.785108E+00  2.986094E-04
  1.835392E+00  7.325131E-04
  1.885677E+00  1.637404E-03
  1.935962E+00  3.300550E-03
  1.986247E+00  7.501628E-03
  2.036531E+00  1.422876E-02
  2.086816E+00  2.688045E-02
  2.137101E+00  4.833692E-02
  2.187385E+00  8.118688E-02
  2.237670E+00  1.258242E-01
  2.287955E+00  1.862331E-01
  2.338240E+00  2.629376E-01
  2.388524E+00  3.538619E-01
  2.438809E+00  4.559116E-01
  2.489094E+00  5.612579E-01
  2.539378E+00  6.736975E-01
  2.589663E+00  7.792495E-01
  2.639948E+00  8.852294E-01
  2.690233E+00  9.802749E-01
  2.740517E+00  1.071498E+00
  2.790802E+00  1.144909E+00
  2.841087E+00  1.209642E+00
  2.891372E+00  1.265462E+00
  2.941656E+00  1.305593E+00
  2.991941E+00  1.338143E+00
  3.042226E+00  1.366968E+00
  3.092510E+00  1.384078E+00
  3.142795E+00  1.396828E+00
  3.193080E+00  1.403609E+00
  3.243365E+00  1.399459E+00
  3.293649E+00  1.395183E+00
  3.343934E+00  1.378150E+00
  3.394219E+00  1.362876E+00
  3.444503E+00  1.338610E+00
  3.494788E+00  1.310288E+00
  3.545073E+00  1.285746E+00
  3.595358E+00  1.252735E+00
  3.645642E+00  1.221511E+00
  3.695927E+00  1.188386E+00
  3.746212E+00  1.151781E+00
  3.796497E+00  1.121097E+00
  3.846781E+00  1.090403E+00
  3.897066E+00  1.062792E+00
  3.947351E+00  1.037514E+00
  3.997635E+00  1.017430E+00
  4.047920E+00  1.004992E+00
  4.098205E+00  9.853867E-01
  4.148490E+00  9.715084E-01
  4.198774E+00  9.609487E-01
  4.249059E+00  9.497793E-01
  4.299344E+00  9.407862E-01
  4.349628E+00  9.342613E-01
  4.399913E+00  9.291518E-01
  4.450198E+00  9.222255E-01
  4.500483E+00  9.191447E-01
  4.550767E+00  9.138931E-01
  4.601052E+00  9.105924E-01
  4.651337E+00  9.063217E-01
  4.701622E+00  9.017478E-01
  4.751906E+00  9.009814E-01
  4.802191E+00  8.998960E-01
  4.852476E+00  8.980529E-01
  4.902760E+00  8.975222E-01
  4.953045E+00  8.963466E-01
  5.003330E+00  8.979303E-01
  5.053615E+00  9.001219E-01
  5.103899E+00  9.040575E-01
  5.154184E+00  9.077369E-01
  5.204469E+00  9.104932E-01
  5.254753E+00  9.149252E-01
  5.305038E+00  9.218672E-01
  5.355323E+00  9.320636E-01
  5.405608E+00  9.416134E-01
  5.455892E+00  9.528485E-01
  5.506177E+00  9.628933E-01
  5.556462E+00  9.705123E-01
  5.606747E+00  9.768233E-01
  5.657031E+00  9.883908E-01
  5.707316E+00  9.964040E-01
  5.757601E+00  1.007899E+00
  5.807885E+00  1.018263E+00
  5.858170E+00  1.025637E+00
  5.908455E+00  1.032357E+00
  5.958740E+00  1.039687E+00
  6.009024E+00  1.041535E+00
  6.059309E+00  1.049401E+00
  6.109594E+00  1.055051E+00
  6.159878E+00  1.058850E+00
  6.210163E+00  1.060841E+00
  6.260448E+00  1.061618E+00
  6.310733E+00  1.062118E+00
  6.361017E+00  1.060171E+00
  6.411302E+00  1.055645E+00
  6.461587E+00  1.052326E+00
  6.511872E+00  1.047369E+00
  6.562156E+00  1.045345E+00
  6.612441E+00  1.040996E+00
  6.662726E+00  1.035704E+00
  6.713010E+00  1.032047E+00
  6.763295E+00  1.025330E+00
  6.813580E+00  1.020696E+00
  6.863865E+00  1.015570E+00
  6.914149E+00  1.012298E+00
  6.964434E+00  1.008100E+00
  7.014719E+00  1.006212E+00
  7.065003E+00  1.003958E+00
  7.115288E+00  1.002927E+00
  7.165573E+00  1.001755E+00
  7.215858E+00  1.000706E+00
