<simulation verbosity='medium' mode='static'>
   <output prefix='ref_simulation'>
      <properties shape='(2)'> [ step, potential{electronvolt} ] </properties>
      <trajectory filename='pos_c'>x_centroid</trajectory>
      <trajectory filename='frc_c'>f_centroid</trajectory>
   </output>
   <step>7</step>
   <total_steps>10</total_steps>
   <ffsocket mode='unix' name='pswater'>
   </ffsocket>
   <system>
      <forces>
         <force forcefield='pswater'>
         </force>
      </forces>
      <ensemble>
         <temperature>  1.00000000e+00</temperature>
         <stress shape='(3, 3)'>
          [  -1.00000000e+00,  -1.00000000e+00,  -1.00000000e+00,  -1.00000000e+00,  -1.00000000e+00, 
             -1.00000000e+00,  -1.00000000e+00,  -1.00000000e+00,  -1.00000000e+00 ]
         </stress>
         <hamiltonian_weights shape='(1)'> [   1.00000000e+00 ] </hamiltonian_weights>
      </ensemble>
      <motion mode='minimize'>
         <optimizer>
            <tolerances>
               <energy>  5.00000000e-06</energy>
               <force>  5.00000000e-06</force>
               <position>  5.00000000e-06</position>
            </tolerances>
            <old_direction shape='(1, 9)'>
             [  -1.04842952e-08,   7.19665249e-09,  -5.36782550e-09,   7.59746178e-09,  -2.51644303e-08, 
                -2.17893034e-08,   2.88683339e-09,   1.79677778e-08,   2.71571289e-08 ]
            </old_direction>
            <qlist_lbfgs shape='(6, 9)'>
             [   8.48337733e-03,  -5.16126593e-03,   5.19540395e-03,  -4.94680826e-03,   8.60253346e-03, 
                 4.16973801e-03,  -3.53656907e-03,  -3.44126752e-03,  -9.36514196e-03,   2.29524001e-02, 
                -1.12216448e-02,   1.75867823e-02,  -1.50864193e-02,   2.62664685e-02,   1.27565756e-02, 
                -7.86598082e-03,  -1.50448237e-02,  -3.03433580e-02,   6.69929913e-04,  -2.37208715e-03, 
                -2.11845735e-03,   5.34393702e-04,   1.18515673e-03,   2.27132900e-03,  -1.20432361e-03, 
                 1.18693043e-03,  -1.52871647e-04,  -1.74729355e-03,   9.42383758e-04,  -1.22540256e-03, 
                 1.07741967e-03,  -1.79605339e-03,  -8.08302167e-04,   6.69873879e-04,   8.53669629e-04, 
                 2.03370473e-03,   5.44125688e-05,  -2.61864632e-05,   4.22283966e-05,  -3.18958948e-05, 
                 3.18733217e-05,  -3.48482878e-06,  -2.25166740e-05,  -5.68685851e-06,  -3.87435678e-05, 
                 4.75566582e-08,  -1.14781631e-07,  -8.13804028e-08,  -1.04783649e-07,   9.52470283e-07, 
                 1.07980154e-06,   5.72269914e-08,  -8.37688652e-07,  -9.98421135e-07 ]
            </qlist_lbfgs>
            <glist_lbfgs shape='(6, 9)'>
             [   2.77712052e-03,  -1.91736780e-03,   1.40757415e-03,  -1.28402487e-03,   1.10815556e-03, 
                -3.65499635e-04,  -1.49309565e-03,   8.09212238e-04,  -1.04207451e-03,   6.06037423e-03, 
                -9.45309992e-04,   7.24079733e-03,  -4.50713798e-03,   3.12203653e-03,  -2.27124992e-03, 
                -1.55323625e-03,  -2.17672654e-03,  -4.96954741e-03,   3.90518936e-04,  -2.67322778e-03, 
                -2.89602456e-03,   9.49635869e-04,   7.70519856e-04,   2.31709770e-03,  -1.34015480e-03, 
                 1.90270793e-03,   5.78926860e-04,  -5.97585068e-04,   2.59773763e-04,  -4.99581118e-04, 
                 3.47426798e-04,  -2.08406397e-04,   2.16591133e-04,   2.50158271e-04,  -5.13673662e-05, 
                 2.82989986e-04,   2.90023469e-05,  -1.02213702e-05,   2.73174117e-05,  -1.65811220e-05, 
                -9.60473203e-07,  -2.43762800e-05,  -1.24212249e-05,   1.11818434e-05,  -2.94113168e-06, 
                -3.81886846e-07,   1.13843575e-07,  -3.86404802e-07,   1.93572461e-07,   2.77104236e-07, 
                 6.26834457e-07,   1.88314385e-07,  -3.90947812e-07,  -2.40429655e-07 ]
            </glist_lbfgs>
         </optimizer>
      </motion>
      <beads natoms='3' nbeads='1'>
         <q shape='(1, 9)'>
          [   1.04017247e+00,  -1.85288409e+00,  -3.96694880e-01,   3.31791734e-01,  -2.32567233e+00, 
             -1.99386226e+00,   7.67772286e-02,  -4.09229858e-01,   1.17121949e-01 ]
         </q>
         <p shape='(1, 9)'>
          [   0.00000000e+00,   0.00000000e+00,   0.00000000e+00,   0.00000000e+00,   0.00000000e+00, 
              0.00000000e+00,   0.00000000e+00,   0.00000000e+00,   0.00000000e+00 ]
         </p>
         <m shape='(3)'> [   2.91651223e+04,   1.83736223e+03,   1.83736223e+03 ] </m>
         <names shape='(3)'> [ O, H, H ] </names>
      </beads>
      <cell shape='(3, 3)'>
       [   2.52916600e+01,   0.00000000e+00,   0.00000000e+00,   0.00000000e+00,   2.52916600e+01, 
           0.00000000e+00,   0.00000000e+00,   0.00000000e+00,   2.52916600e+01 ]
      </cell>
   </system>
</simulation>
