<!--
 Git information:
    i-PI version: 3.1.4
      Remote URL: https://github.com/i-pi/i-pi
          Branch: main                    
     Last Commit: 2d0080ccbc8c1525e0c07b950c40e7b2a27f7c8b

 Simulation information:
           Machine Name: kh026
      Working Directory: /work/anon/anonymous/direct_md/water_qtip4pf_train/equilibrate
          Date and Time: 2025-05-14 03:02:49
-->
<simulation verbosity='high'>
   <prng>
      <seed>1747184308830</seed>
      <state>[{"bit_generator": "MT19937", "state": {"key": [3067939531, 323549365, 2161232330, 1663289475, 3021492338, 2090819303, 2710767352, 4277718084, 2694086326, 828115021, 3458908764, 1439666455, 2557319787, 1918031221, 3957600910, 2116125920, 1765538005, 1735393479, 2376783199, 2889512685, 2034815760, 1630520079, 1475366661, 968990199, 1215642205, 2720157298, 3407640340, 3410785000, 565689904, 3545806761, 1186404319, 1204017682, 4017187154, 1173904907, 4223379092, 2398314989, 1218550932, 4063071605, 3261813360, 2203012910, 4254859057, 4235715007, 1247916365, 2372079290, 2911876305, 1612493080, 1031952987, 616564057, 4223803756, 1570433319, 601640363, 1299459182, 1087247067, 1773582457, 2009141954, 397081428, 3575134302, 4110001383, 3356214249, 3498290839, 3417938990, 1273744143, 2127785407, 1546480200, 1580606002, 2073031200, 394232578, 1865407848, 1480536369, 4047192348, 1351005638, 3549176462, 1711491914, 3036421096, 439889441, 855866503, 4059074387, 2677888529, 965148759, 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   </prng>
   <output prefix=''>
      <checkpoint filename='checkpoint' stride='1000'>21</checkpoint>
      <properties shape='(6)' filename='md' stride='4'>
       [ step, time{picosecond}, conserved{kelvin}, temperature{kelvin}, potential{kelvin}, 
         kinetic_md{kelvin} ]
      </properties>
      <trajectory filename='pos' stride='100' format='ase'>positions</trajectory>
   </output>
   <step>20000</step>
   <total_steps>20000</total_steps>
   <ffsocket mode='unix' name='driver'>
      <address>qtip4pf</address>
      <timeout>  6.00000000e+00</timeout>
      <latency>  1.00000000e-02</latency>
   </ffsocket>
   <system>
      <forces>
         <force forcefield='driver'>
         </force>
      </forces>
      <ensemble>
         <temperature>  9.50044560e-04</temperature>
         <pressure>  3.39882738e-09</pressure>
         <eens>  2.83445142e-01</eens>
         <hamiltonian_weights shape='(1)'> [   1.00000000e+00 ] </hamiltonian_weights>
         <time>  4.13413730e+05</time>
      </ensemble>
      <motion mode='dynamics'>
         <dynamics mode='npt'>
            <thermostat mode='langevin'>
               <ethermo> -2.52972117e-01</ethermo>
               <tau>  4.13413730e+03</tau>
            </thermostat>
            <barostat mode='isotropic'>
               <thermostat mode='langevin'>
                  <ethermo> -1.12003043e-04</ethermo>
                  <tau>  4.13413730e+03</tau>
               </thermostat>
               <tau>  4.13413730e+03</tau>
               <p shape='(1)'> [   9.20235947e+00 ] </p>
            </barostat>
            <timestep>  2.06706865e+01</timestep>
            <nmts shape='(1)'> [ 1 ] </nmts>
         </dynamics>
      </motion>
      <beads natoms='192' nbeads='1'>
         <q shape='(1, 576)'>
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              9.09993387e-01,   3.19447894e-01,   3.36343352e-01,  -1.02179474e+00,   3.94921793e+00, 
              4.71098634e+00,   1.95003351e+00,   4.39199622e-01,  -9.22796706e-01,  -1.01098509e+00, 
              1.22830080e+00,  -9.40568053e-01,  -8.04078279e-01,   3.57606140e+00,  -3.67085705e+00, 
              1.53438974e+00,   2.74164744e+00,  -4.00984874e-02,   9.85161415e-01,  -5.05357114e-01, 
             -4.12926799e-01,   8.30730414e-01,  -2.63121368e+00,   6.77135542e+00,   2.23815813e+00, 
              1.00681836e+00,   2.25025024e+00,   2.10011141e-02,   9.53922222e-01,   1.36864349e+00, 
             -3.31321089e-01,   6.03117752e+00,   2.23153763e+00,  -5.97703737e+00,  -5.02980807e-01, 
              1.55036579e+00,   1.03355589e+00,  -6.14020286e-01,   1.70951890e-01,  -1.56302730e+00, 
              7.96065036e-01,   1.24307880e+00,  -2.15810176e+00,   5.66529763e-01,  -2.05501259e+00, 
             -3.09975095e-01,  -1.81246018e+00,  -6.45892667e-01,   1.85237196e+00,  -1.21914211e+00, 
              1.57899095e+00,  -8.29977272e-01,  -1.02073663e+00,   4.63896181e-01,   1.94768778e+00, 
             -6.44279716e-02,   2.55201168e-01,   2.19992406e-01,   7.39166114e+00,   8.27648416e+00, 
              2.65664847e-01,   1.61571961e+00,  -1.91492802e-01,   9.00032614e-01,   1.26189401e+00, 
             -7.46210633e-01,   7.14686675e-01,   5.00685219e+00,  -4.47881697e+00,  -1.83337319e+00, 
             -1.93271828e+00,   2.61859449e-02,  -3.40227732e-01,   4.49337490e-01,   8.76155237e-01, 
             -1.73097384e+00 ]
         </p>
         <m shape='(192)'>
          [   2.91643931e+04,   1.83747161e+03,   1.83747161e+03,   2.91643931e+04,   1.83747161e+03, 
              1.83747161e+03,   2.91643931e+04,   1.83747161e+03,   1.83747161e+03,   2.91643931e+04, 
              1.83747161e+03,   1.83747161e+03,   2.91643931e+04,   1.83747161e+03,   1.83747161e+03, 
              2.91643931e+04,   1.83747161e+03,   1.83747161e+03,   2.91643931e+04,   1.83747161e+03, 
              1.83747161e+03,   2.91643931e+04,   1.83747161e+03,   1.83747161e+03,   2.91643931e+04, 
              1.83747161e+03,   1.83747161e+03,   2.91643931e+04,   1.83747161e+03,   1.83747161e+03, 
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              1.83747161e+03,   2.91643931e+04,   1.83747161e+03,   1.83747161e+03,   2.91643931e+04, 
              1.83747161e+03,   1.83747161e+03,   2.91643931e+04,   1.83747161e+03,   1.83747161e+03, 
              2.91643931e+04,   1.83747161e+03,   1.83747161e+03,   2.91643931e+04,   1.83747161e+03, 
              1.83747161e+03,   2.91643931e+04,   1.83747161e+03,   1.83747161e+03,   2.91643931e+04, 
              1.83747161e+03,   1.83747161e+03,   2.91643931e+04,   1.83747161e+03,   1.83747161e+03, 
              2.91643931e+04,   1.83747161e+03,   1.83747161e+03,   2.91643931e+04,   1.83747161e+03, 
              1.83747161e+03,   2.91643931e+04,   1.83747161e+03,   1.83747161e+03,   2.91643931e+04, 
              1.83747161e+03,   1.83747161e+03,   2.91643931e+04,   1.83747161e+03,   1.83747161e+03, 
              2.91643931e+04,   1.83747161e+03,   1.83747161e+03,   2.91643931e+04,   1.83747161e+03, 
              1.83747161e+03,   2.91643931e+04,   1.83747161e+03,   1.83747161e+03,   2.91643931e+04, 
              1.83747161e+03,   1.83747161e+03 ]
         </m>
         <names shape='(192)'>
          [ O, H, H, O, H, 
            H, O, H, H, O, 
            H, H, O, H, H, 
            O, H, H, O, H, 
            H, O, H, H, O, 
            H, H, O, H, H, 
            O, H, H, O, H, 
            H, O, H, H, O, 
            H, H, O, H, H, 
            O, H, H, O, H, 
            H, O, H, H, O, 
            H, H, O, H, H, 
            O, H, H, O, H, 
            H, O, H, H, O, 
            H, H, O, H, H, 
            O, H, H, O, H, 
            H, O, H, H, O, 
            H, H, O, H, H, 
            O, H, H, O, H, 
            H, O, H, H, O, 
            H, H, O, H, H, 
            O, H, H, O, H, 
            H, O, H, H, O, 
            H, H, O, H, H, 
            O, H, H, O, H, 
            H, O, H, H, O, 
            H, H, O, H, H, 
            O, H, H, O, H, 
            H, O, H, H, O, 
            H, H, O, H, H, 
            O, H, H, O, H, 
            H, O, H, H, O, 
            H, H, O, H, H, 
            O, H, H, O, H, 
            H, O, H, H, O, 
            H, H, O, H, H, 
            O, H, H, O, H, 
            H, O, H, H, O, 
            H, H ]
         </names>
      </beads>
      <cell shape='(3, 3)'>
       [   2.31027513e+01,   0.00000000e+00,   0.00000000e+00,   0.00000000e+00,   2.31027513e+01, 
           0.00000000e+00,   0.00000000e+00,   0.00000000e+00,   2.31027513e+01 ]
      </cell>
   </system>
</simulation>
