start time = Fri Apr 2 10:55:01 EST 1999 Program "/usr/people/liju99/N/n" starts (pid = 27247). Reading in instructions ... ** Warning: avg. period small compared with MAXKB. Initial config. is structurally perfect fcc crystal. Instructions read complete. Initial config. is structurally perfect fcc crystal. Number of particles in this simulation = 864. | 32.412000 0.000000 0.000000 | Initial H = | 0.000000 32.412000 0.000000 | A, nc = (6 6 6) | 0.000000 0.000000 32.412000 | Initial reduced density = 1.001723 = 42135.3 mol/m^3. Simulation will be carried out in NTS mode There is a nontrivial stress schedule with initial | 0.000000 0.000000 0.000000 | external stress = | 0.000000 0.000000 0.000000 | MPa, | 0.000000 0.000000 0.000000 | mean normal stress = 0.000000 MPa, von Mises shear stress = 0.000000 MPa, using the LJ6_12 pair-potential. Initial real temperature = 35.94 K MAXKB = 540002 KSTART = 540000 KW_LP = 5000 ISEED = 923068501 delta = 6.00 ns tau = 20.00 ps wallmass = 39088.71 Argon mass Across the entire simulation, no dynamical quantities are conserved because the temperature coupling is turned on. After KSTART = 540000, there are no conserved dynamical quantities because there are still activities in S. ************************ WARNING! ************************ Because the system cannot switch to NEH mode after KSTART, micro-canonical fluctuation formulas does not give the correct results for second-order thermodynamic derivatives that appear in the final printouts; ************************ WARNING! ************************ Property averages => "temp.out"; Structure evolution => "struc.out"; Temporary configur. => "tmp.*" (every 50000 steps); Radial distribution => "gr.m"; Final configuration => "config". Assign random velocities to particles ... RCUT = 2.500 = 8.513 A, MAX_DRIFT = 0.080 RCUT, Max |strain eigenvalue| for repartitioning = 0.020, -> possible shrinkage ratio because of that = 0.960769; => RLIST = 3.018 = 10.278 A = 1.207 RCUT. The current (step = 0) | 9.518943 0.000000 0.000000 | H = | 0.000000 9.518943 0.000000 | => reference state | 0.000000 0.000000 9.518943 | is divided into 3 x 3 x 3 = 27 bins, of thicknesses (3.173 3.173 3.173) * sqrt(1-2*0.020) >= RLIST = 3.018. Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 80, min = 54, avg occup. = 67.0 = 71.3%, fluc = 8.40. GRCUT = 15.000 A GRMESH = 200 GRACCU = 0.10% kw_gr = 1 nc = [6 6 6] (structure factor) Simulation starts ... KB = 5000, T_md = 36.174041 K, T_real = 36.174041 K Potential energy = -6.14314\-0.06342 eV\-735.9479 K\-6119.0 J/mol Hamiltonian = -5.701779\-0.058863 eV\-683.073159 K\-5679.4 J/mol System pressure = -0.008264\-0.346239 MPa Density = 1.000182\0.025335 1/A^3\42070.433430 mol/m^3 | 32.429 -0.004 0.004 | | -0.121 0.356 0.079 | H(A) = | -0.004 32.416 0.000 | t(MPa) = | 0.356 -0.541 0.047 | | 0.004 0.000 32.416 | | 0.079 0.047 -0.377 | | 3275.3 2336.7 2380.5 -7.3 -81.6 135.2 | | 2336.7 3621.8 2465.7 4.1 -36.8 40.2 | C(MPa) = | 2380.5 2465.7 3516.9 15.3 -16.7 39.9 | | -7.3 4.1 15.3 1409.1 29.5 -7.0 | | -81.6 -36.8 -16.7 29.5 1388.6 12.5 | | 135.2 40.2 39.9 -7.0 12.5 1380.7 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 46, avg occup. = 66.8 = 71.0%, fluc = 8.45. Re-anchoring rate = 0.000087 /atom/step. KB = 10000, T_md = 35.701716 K, T_real = 35.701716 K Potential energy = -6.14289\-0.06342 eV\-735.9179 K\-6118.8 J/mol Hamiltonian = -5.718522\-0.059036 eV\-685.078972 K\-5696.1 J/mol System pressure = -0.031057\-1.301220 MPa Density = 1.002246\0.025388 1/A^3\42157.271763 mol/m^3 | 32.466 0.004 0.010 | | -2.714 0.035 -0.652 | H(A) = | 0.004 32.392 0.004 | t(MPa) = | 0.035 -0.567 0.316 | | 0.010 0.004 32.402 | | -0.652 0.316 -0.622 | | 2254.4 1194.7 1126.3 48.7 -95.8 -2.4 | | 1194.7 2186.3 1154.1 16.8 -16.0 99.4 | C(MPa) = | 1126.3 1154.1 2318.7 3.9 -28.2 1.9 | | 48.7 16.8 3.9 1413.6 -45.4 8.2 | | -95.8 -16.0 -28.2 -45.4 1362.8 -42.0 | | -2.4 99.4 1.9 8.2 -42.0 1443.5 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 48, avg occup. = 66.6 = 70.9%, fluc = 8.48. Re-anchoring rate = 0.000132 /atom/step. KB = 15000, T_md = 35.715285 K, T_real = 35.715285 K Potential energy = -6.14669\-0.06346 eV\-736.3740 K\-6122.6 J/mol Hamiltonian = -5.733367\-0.059189 eV\-686.857367 K\-5710.9 J/mol System pressure = 0.006426\0.269244 MPa Density = 1.000984\0.025356 1/A^3\42104.164141 mol/m^3 | 32.492 0.016 -0.008 | | -2.663 -1.206 0.434 | H(A) = | 0.016 32.358 0.012 | t(MPa) = | -1.206 2.316 -0.973 | | -0.008 0.012 32.374 | | 0.434 -0.973 1.154 | | 2322.2 1256.7 1154.5 -60.4 -42.3 64.0 | | 1256.7 2411.2 1167.1 -50.0 46.2 -20.3 | C(MPa) = | 1154.5 1167.1 2240.7 -34.3 53.0 23.9 | | -60.4 -50.0 -34.3 1486.1 -48.2 16.8 | | -42.3 46.2 53.0 -48.2 1268.1 10.3 | | 64.0 -20.3 23.9 16.8 10.3 1461.9 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 46, avg occup. = 66.4 = 70.7%, fluc = 8.53. Re-anchoring rate = 0.000181 /atom/step. KB = 20000, T_md = 35.404849 K, T_real = 35.404849 K Potential energy = -6.14222\-0.06341 eV\-735.8381 K\-6118.1 J/mol Hamiltonian = -5.743971\-0.059299 eV\-688.127674 K\-5721.4 J/mol System pressure = -0.078506\-3.289249 MPa Density = 1.000873\0.025353 1/A^3\42099.494811 mol/m^3 | 32.534 -0.010 -0.015 | | -7.049 0.480 1.605 | H(A) = | -0.010 32.383 -0.002 | t(MPa) = | 0.480 -1.671 0.094 | | -0.015 -0.002 32.362 | | 1.605 0.094 -1.147 | | 2408.2 1325.2 1213.4 -16.1 20.5 17.8 | | 1325.2 2362.6 1389.2 12.7 -17.1 109.5 | C(MPa) = | 1213.4 1389.2 2328.5 -0.2 -3.0 -73.0 | | -16.1 12.7 -0.2 1461.8 42.0 -10.4 | | 20.5 -17.1 -3.0 42.0 1385.2 21.1 | | 17.8 109.5 -73.0 -10.4 21.1 1351.6 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 47, avg occup. = 66.3 = 70.5%, fluc = 8.47. Re-anchoring rate = 0.000206 /atom/step. KB = 25000, T_md = 36.035580 K, T_real = 36.035580 K Potential energy = -6.15177\-0.06351 eV\-736.9815 K\-6127.6 J/mol Hamiltonian = -5.756824\-0.059431 eV\-689.667502 K\-5734.2 J/mol System pressure = -0.014464\-0.606017 MPa Density = 1.001736\0.025375 1/A^3\42135.822769 mol/m^3 | 32.536 -0.018 0.020 | | -4.275 2.074 -1.765 | H(A) = | -0.018 32.373 -0.011 | t(MPa) = | 2.074 0.536 0.951 | | 0.021 -0.011 32.326 | | -1.765 0.951 1.921 | | 2496.0 1383.1 1366.4 -13.8 -32.4 12.8 | | 1383.1 2525.9 1335.5 50.9 -1.8 17.7 | C(MPa) = | 1366.4 1335.5 2365.7 53.8 18.6 -15.0 | | -13.8 50.9 53.8 1483.4 -26.7 -15.1 | | -32.4 -1.8 18.6 -26.7 1444.0 28.8 | | 12.8 17.7 -15.0 -15.1 28.8 1433.3 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 46, avg occup. = 66.2 = 70.4%, fluc = 8.46. Re-anchoring rate = 0.000238 /atom/step. KB = 30000, T_md = 35.792399 K, T_real = 35.792399 K Potential energy = -6.14720\-0.06346 eV\-736.4340 K\-6123.1 J/mol Hamiltonian = -5.766766\-0.059534 eV\-690.858597 K\-5744.2 J/mol System pressure = -0.075160\-3.149062 MPa Density = 0.999665\0.025322 1/A^3\42048.700059 mol/m^3 | 32.575 0.025 0.012 | | -8.854 -2.259 -1.027 | H(A) = | 0.026 32.363 0.004 | t(MPa) = | -2.259 -0.676 -0.336 | | 0.012 0.004 32.338 | | -1.027 -0.336 0.083 | | 2327.2 1146.9 1209.7 -40.2 62.3 -93.4 | | 1146.9 2262.4 1226.3 -85.0 106.8 -45.7 | C(MPa) = | 1209.7 1226.3 2273.3 -69.0 71.8 -48.1 | | -40.2 -85.0 -69.0 1493.5 63.7 -24.1 | | 62.3 106.8 71.8 63.7 1364.0 90.4 | | -93.4 -45.7 -48.1 -24.1 90.4 1357.6 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 46, avg occup. = 66.0 = 70.2%, fluc = 8.53. Re-anchoring rate = 0.000276 /atom/step. KB = 35000, T_md = 35.963042 K, T_real = 35.963042 K Potential energy = -6.14874\-0.06348 eV\-736.6190 K\-6124.6 J/mol Hamiltonian = -5.777418\-0.059644 eV\-692.134729 K\-5754.8 J/mol System pressure = -0.077797\-3.259506 MPa Density = 1.001064\0.025358 1/A^3\42107.540402 mol/m^3 | 32.591 0.007 -0.021 | | -8.424 -0.388 2.410 | H(A) = | 0.007 32.328 0.011 | t(MPa) = | -0.388 -0.700 -0.455 | | -0.021 0.011 32.362 | | 2.410 -0.455 -0.655 | | 2271.2 1198.5 1227.4 2.1 19.5 -60.6 | | 1198.5 2124.3 1277.0 -42.2 -106.4 -259.9 | C(MPa) = | 1227.4 1277.0 2359.5 -49.9 -37.0 -66.0 | | 2.1 -42.2 -49.9 1507.0 -1.3 -34.4 | | 19.5 -106.4 -37.0 -1.3 1326.0 -121.6 | | -60.6 -259.9 -66.0 -34.4 -121.6 1224.2 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 47, avg occup. = 65.8 = 70.0%, fluc = 8.59. Re-anchoring rate = 0.000333 /atom/step. KB = 40000, T_md = 35.726424 K, T_real = 35.726424 K Potential energy = -6.14524\-0.06344 eV\-736.2002 K\-6121.1 J/mol Hamiltonian = -5.788571\-0.059759 eV\-693.470806 K\-5765.9 J/mol System pressure = -0.066361\-2.780372 MPa Density = 0.999657\0.025322 1/A^3\42048.344628 mol/m^3 | 32.622 -0.021 0.006 | | -9.483 2.032 -0.487 | H(A) = | -0.021 32.286 0.000 | t(MPa) = | 2.032 1.460 -0.321 | | 0.006 0.000 32.367 | | -0.487 -0.321 -0.319 | | 1778.1 893.3 789.8 66.5 -63.0 64.0 | | 893.3 2072.3 1086.2 -3.5 19.0 77.5 | C(MPa) = | 789.8 1086.2 2120.3 29.9 0.6 24.0 | | 66.5 -3.5 29.9 1470.1 15.6 35.1 | | -63.0 19.0 0.6 15.6 1350.8 -6.2 | | 64.0 77.5 24.0 35.1 -6.2 1368.4 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 46, avg occup. = 65.7 = 69.9%, fluc = 8.64. Re-anchoring rate = 0.000343 /atom/step. KB = 45000, T_md = 35.997306 K, T_real = 35.997306 K Potential energy = -6.14676\-0.06346 eV\-736.3822 K\-6122.7 J/mol Hamiltonian = -5.798316\-0.059860 eV\-694.638216 K\-5775.6 J/mol System pressure = -0.116200\-4.868512 MPa Density = 0.999670\0.025322 1/A^3\42048.908014 mol/m^3 | 32.677 0.006 0.022 | | -13.060 -1.031 -1.948 | H(A) = | 0.006 32.288 -0.011 | t(MPa) = | -1.031 0.167 1.050 | | 0.022 -0.011 32.347 | | -1.948 1.050 -1.713 | | 2375.8 1282.0 1268.4 -77.1 52.7 -53.0 | | 1282.0 2319.3 1362.6 -35.8 -24.0 -54.8 | C(MPa) = | 1268.4 1362.6 2446.3 6.9 -18.2 3.9 | | -77.1 -35.8 6.9 1508.7 35.0 4.0 | | 52.7 -24.0 -18.2 35.0 1330.9 17.3 | | -53.0 -54.8 3.9 4.0 17.3 1329.2 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 45, avg occup. = 65.5 = 69.7%, fluc = 8.64. Re-anchoring rate = 0.000376 /atom/step. KB = 50000, T_md = 36.706817 K, T_real = 36.706817 K Potential energy = -6.15532\-0.06355 eV\-737.4068 K\-6131.2 J/mol Hamiltonian = -5.809674\-0.059977 eV\-695.998967 K\-5786.9 J/mol System pressure = -0.089248\-3.739287 MPa Density = 0.999572\0.025320 1/A^3\42044.776001 mol/m^3 | 32.706 0.010 -0.012 | | -12.720 -0.709 1.562 | H(A) = | 0.011 32.308 0.002 | t(MPa) = | -0.709 0.401 -0.412 | | -0.012 0.002 32.284 | | 1.562 -0.412 1.101 | | 2325.6 1139.1 1206.0 48.6 -8.7 -29.0 | | 1139.1 2369.4 1366.9 70.5 2.9 -37.4 | C(MPa) = | 1206.0 1366.9 2265.6 16.3 -35.6 -21.0 | | 48.6 70.5 16.3 1553.2 -7.8 3.2 | | -8.7 2.9 -35.6 -7.8 1271.5 -12.8 | | -29.0 -37.4 -21.0 3.2 -12.8 1389.2 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 47, avg occup. = 65.4 = 69.6%, fluc = 8.55. Re-anchoring rate = 0.000408 /atom/step. saved on "tmp.1" at step 50000, t = 300.00 ps. KB = 55000, T_md = 34.986977 K, T_real = 34.986977 K Potential energy = -6.13178\-0.06330 eV\-734.5870 K\-6107.7 J/mol Hamiltonian = -5.819349\-0.060077 eV\-697.158027 K\-5796.5 J/mol System pressure = -0.132722\-5.560758 MPa Density = 0.998499\0.025293 1/A^3\41999.658246 mol/m^3 | 32.742 -0.008 -0.008 | | -15.960 1.127 0.758 | H(A) = | -0.008 32.338 0.006 | t(MPa) = | 1.127 -1.088 -0.295 | | -0.009 0.005 32.251 | | 0.758 -0.295 0.366 | | 2318.7 1257.5 1220.3 -23.9 -26.2 39.8 | | 1257.5 2477.6 1439.3 -13.0 -4.2 6.7 | C(MPa) = | 1220.3 1439.3 2396.4 -21.8 -19.0 40.7 | | -23.9 -13.0 -21.8 1474.0 10.6 -5.5 | | -26.2 -4.2 -19.0 10.6 1360.4 63.8 | | 39.8 6.7 40.7 -5.5 63.8 1338.1 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 45, avg occup. = 65.2 = 69.3%, fluc = 8.59. Re-anchoring rate = 0.000448 /atom/step. KB = 60000, T_md = 37.759631 K, T_real = 37.759631 K Potential energy = -6.16594\-0.06365 eV\-738.6798 K\-6141.8 J/mol Hamiltonian = -5.830342\-0.060190 eV\-698.474959 K\-5807.5 J/mol System pressure = -0.126409\-5.296260 MPa Density = 0.999307\0.025313 1/A^3\42033.624707 mol/m^3 | 32.758 0.002 0.027 | | -16.131 0.200 -1.966 | H(A) = | 0.002 32.335 -0.007 | t(MPa) = | 0.200 -1.047 0.113 | | 0.028 -0.007 32.235 | | -1.966 0.113 1.289 | | 2135.9 1108.7 1105.1 -24.6 -95.1 -78.5 | | 1108.7 2166.4 1296.7 -61.3 -19.5 7.1 | C(MPa) = | 1105.1 1296.7 2259.2 -48.3 -13.9 -0.4 | | -24.6 -61.3 -48.3 1518.8 20.1 6.4 | | -95.1 -19.5 -13.9 20.1 1392.7 -47.3 | | -78.5 7.1 -0.4 6.4 -47.3 1317.5 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 46, avg occup. = 65.2 = 69.3%, fluc = 8.56. Re-anchoring rate = 0.000454 /atom/step. KB = 65000, T_md = 36.582553 K, T_real = 36.582553 K Potential energy = -6.15052\-0.06350 eV\-736.8326 K\-6126.4 J/mol Hamiltonian = -5.841248\-0.060303 eV\-699.781476 K\-5818.3 J/mol System pressure = -0.131043\-5.490407 MPa Density = 0.998193\0.025285 1/A^3\41986.773306 mol/m^3 | 32.774 0.023 0.011 | | -16.988 -1.366 -0.974 | H(A) = | 0.023 32.291 -0.016 | t(MPa) = | -1.366 -0.709 1.051 | | 0.012 -0.016 32.267 | | -0.974 1.051 1.226 | | 2278.7 1139.8 1053.1 2.8 33.4 -8.9 | | 1139.8 2253.5 1332.9 8.6 19.8 -4.5 | C(MPa) = | 1053.1 1332.9 1935.7 77.9 80.4 13.6 | | 2.8 8.6 77.9 1547.4 21.7 -29.7 | | 33.4 19.8 80.4 21.7 1291.5 33.7 | | -8.9 -4.5 13.6 -29.7 33.7 1351.1 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 46, avg occup. = 64.9 = 69.0%, fluc = 8.64. Re-anchoring rate = 0.000543 /atom/step. KB = 70000, T_md = 35.892584 K, T_real = 35.892584 K Potential energy = -6.14037\-0.06339 eV\-735.6159 K\-6116.3 J/mol Hamiltonian = -5.851513\-0.060409 eV\-701.011207 K\-5828.6 J/mol System pressure = -0.163270\-6.840658 MPa Density = 0.998084\0.025282 1/A^3\41982.189481 mol/m^3 | 32.796 0.010 -0.023 | | -18.695 -0.470 1.588 | H(A) = | 0.010 32.247 0.004 | t(MPa) = | -0.470 0.462 -0.649 | | -0.023 0.004 32.317 | | 1.588 -0.649 -2.288 | | 2333.0 1162.2 1122.9 -41.7 -68.7 24.1 | | 1162.2 2299.3 1312.7 -59.8 -77.9 -45.9 | C(MPa) = | 1122.9 1312.7 2173.1 -61.9 -16.2 31.3 | | -41.7 -59.8 -61.9 1553.5 19.3 4.1 | | -68.7 -77.9 -16.2 19.3 1319.5 -7.2 | | 24.1 -45.9 31.3 4.1 -7.2 1341.9 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 46, avg occup. = 64.8 = 69.0%, fluc = 8.59. Re-anchoring rate = 0.000556 /atom/step. KB = 75000, T_md = 35.289596 K, T_real = 35.289596 K Potential energy = -6.13148\-0.06330 eV\-734.5508 K\-6107.4 J/mol Hamiltonian = -5.862483\-0.060522 eV\-702.325473 K\-5839.5 J/mol System pressure = -0.151051\-6.328700 MPa Density = 0.998004\0.025280 1/A^3\41978.817437 mol/m^3 | 32.836 -0.022 -0.013 | | -19.471 1.075 0.626 | H(A) = | -0.022 32.218 0.011 | t(MPa) = | 1.075 1.227 -0.536 | | -0.013 0.011 32.300 | | 0.626 -0.536 -0.743 | | 2338.9 1279.8 1262.5 43.4 11.7 27.7 | | 1279.8 2483.1 1504.3 30.9 8.2 34.6 | C(MPa) = | 1262.5 1504.3 2425.5 38.9 28.4 48.1 | | 43.4 30.9 38.9 1551.5 35.4 -27.2 | | 11.7 8.2 28.4 35.4 1236.4 42.3 | | 27.7 34.6 48.1 -27.2 42.3 1322.7 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 46, avg occup. = 64.9 = 69.1%, fluc = 8.68. Re-anchoring rate = 0.000569 /atom/step. KB = 80000, T_md = 37.023374 K, T_real = 37.023374 K Potential energy = -6.15080\-0.06350 eV\-736.8659 K\-6126.7 J/mol Hamiltonian = -5.872618\-0.060627 eV\-703.539581 K\-5849.6 J/mol System pressure = -0.182585\-7.649917 MPa Density = 0.996970\0.025254 1/A^3\41935.337537 mol/m^3 | 32.901 -0.020 0.012 | | -22.802 1.495 -1.331 | H(A) = | -0.020 32.225 -0.004 | t(MPa) = | 1.495 0.197 -0.250 | | 0.013 -0.004 32.254 | | -1.331 -0.250 -0.345 | | 2272.4 1233.6 1194.7 15.2 28.7 -48.2 | | 1233.6 2511.9 1582.8 -18.5 11.4 -36.5 | C(MPa) = | 1194.7 1582.8 2441.1 34.3 1.8 -74.8 | | 15.2 -18.5 34.3 1569.3 -11.7 3.0 | | 28.7 11.4 1.8 -11.7 1253.7 -0.9 | | -48.2 -36.5 -74.8 3.0 -0.9 1306.4 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 81, min = 44, avg occup. = 64.8 = 68.9%, fluc = 8.79. Re-anchoring rate = 0.000574 /atom/step. KB = 85000, T_md = 36.899877 K, T_real = 36.899877 K Potential energy = -6.14841\-0.06347 eV\-736.5793 K\-6124.3 J/mol Hamiltonian = -5.883326\-0.060737 eV\-704.822506 K\-5860.3 J/mol System pressure = -0.189365\-7.933969 MPa Density = 0.997257\0.025261 1/A^3\41947.390334 mol/m^3 | 32.931 0.019 0.003 | | -24.726 -1.432 -0.242 | H(A) = | 0.019 32.250 -0.016 | t(MPa) = | -1.432 -0.096 1.124 | | 0.003 -0.017 32.210 | | -0.242 1.124 1.020 | | 2262.4 1178.7 1204.1 -28.4 -24.2 25.7 | | 1178.7 2389.3 1573.5 -32.9 44.4 -45.9 | C(MPa) = | 1204.1 1573.5 2436.6 -0.6 7.9 9.7 | | -28.4 -32.9 -0.6 1560.9 16.2 -27.7 | | -24.2 44.4 7.9 16.2 1345.5 35.7 | | 25.7 -45.9 9.7 -27.7 35.7 1300.3 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 82, min = 44, avg occup. = 64.6 = 68.8%, fluc = 8.75. Re-anchoring rate = 0.000581 /atom/step. KB = 90000, T_md = 36.405299 K, T_real = 36.405299 K Potential energy = -6.14173\-0.06340 eV\-735.7793 K\-6117.6 J/mol Hamiltonian = -5.894188\-0.060849 eV\-706.123703 K\-5871.1 J/mol System pressure = -0.193056\-8.088624 MPa Density = 0.996583\0.025244 1/A^3\41919.073797 mol/m^3 | 32.921 0.014 -0.016 | | -24.044 -1.771 1.814 | H(A) = | 0.014 32.277 0.004 | t(MPa) = | -1.771 -0.823 -0.421 | | -0.016 0.004 32.197 | | 1.814 -0.421 0.601 | | 2193.8 1149.7 1141.8 10.7 67.2 -19.5 | | 1149.7 2135.6 1391.5 102.2 27.5 -30.7 | C(MPa) = | 1141.8 1391.5 2251.1 72.5 32.6 -30.9 | | 10.7 102.2 72.5 1594.8 3.9 51.6 | | 67.2 27.5 32.6 3.9 1290.8 -36.2 | | -19.5 -30.7 -30.9 51.6 -36.2 1253.2 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 82, min = 45, avg occup. = 64.4 = 68.5%, fluc = 8.82. Re-anchoring rate = 0.000694 /atom/step. KB = 95000, T_md = 35.728678 K, T_real = 35.728678 K Potential energy = -6.13171\-0.06330 eV\-734.5790 K\-6107.7 J/mol Hamiltonian = -5.904760\-0.060959 eV\-707.390296 K\-5881.6 J/mol System pressure = -0.216216\-9.058975 MPa Density = 0.996414\0.025240 1/A^3\41911.964287 mol/m^3 | 32.928 -0.034 0.007 | | -24.560 2.505 -0.518 | H(A) = | -0.034 32.271 0.012 | t(MPa) = | 2.505 -2.459 -1.069 | | 0.007 0.012 32.213 | | -0.518 -1.069 -0.158 | | 2244.5 1199.8 1206.6 24.6 -33.1 18.7 | | 1199.8 2413.3 1518.2 -2.3 51.7 9.5 | C(MPa) = | 1206.6 1518.2 2387.7 -17.4 -57.9 12.3 | | 24.6 -2.3 -17.4 1644.8 42.2 18.2 | | -33.1 51.7 -57.9 42.2 1294.5 13.9 | | 18.7 9.5 12.3 18.2 13.9 1318.4 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 82, min = 46, avg occup. = 64.4 = 68.5%, fluc = 8.74. Re-anchoring rate = 0.000634 /atom/step. KB = 100000, T_md = 34.860885 K, T_real = 34.860885 K Potential energy = -6.11906\-0.06317 eV\-733.0639 K\-6095.1 J/mol Hamiltonian = -5.915703\-0.061072 eV\-708.701196 K\-5892.5 J/mol System pressure = -0.213888\-8.961464 MPa Density = 0.996101\0.025232 1/A^3\41898.781920 mol/m^3 | 32.976 -0.014 0.017 | | -27.081 1.295 -1.408 | H(A) = | -0.014 32.214 -0.008 | t(MPa) = | 1.295 0.852 0.321 | | 0.017 -0.008 32.226 | | -1.408 0.321 -0.655 | | 2307.4 1261.0 1194.4 -50.0 101.1 26.0 | | 1261.0 2557.9 1581.3 -35.8 35.6 99.4 | C(MPa) = | 1194.4 1581.3 2356.4 42.0 -6.9 52.6 | | -50.0 -35.8 42.0 1583.9 7.9 47.8 | | 101.1 35.6 -6.9 7.9 1151.3 47.4 | | 26.0 99.4 52.6 47.8 47.4 1127.9 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.155 Mbytes allocated, 94.0 per particle): max = 82, min = 45, avg occup. = 64.5 = 68.6%, fluc = 8.78. Re-anchoring rate = 0.000693 /atom/step. saved on "tmp.2" at step 100000, t = 600.00 ps. |strain| in (0.9991 0.0378 -0.0169) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 104648) | 9.707012 0.009622 -0.004155 | H = | 0.009926 9.449853 0.002121 | => reference state | -0.004228 0.001958 9.464030 | is divided into 3 x 3 x 3 = 27 bins, of thicknesses (3.236 3.150 3.155) * sqrt(1-2*0.020) >= RLIST = 3.018. saved on "tmp.3" at step 104648, t = 627.89 ps. KB = 105000, T_md = 36.836132 K, T_real = 36.836132 K Potential energy = -6.14098\-0.06340 eV\-735.6889 K\-6116.9 J/mol Hamiltonian = -5.913439\-0.061048 eV\-708.430030 K\-5890.2 J/mol System pressure = -0.237644\-9.956758 MPa Density = 0.995202\0.025209 1/A^3\41860.983635 mol/m^3 | 33.032 0.028 -0.008 | | -29.903 -1.799 0.864 | H(A) = | 0.029 32.185 -0.007 | t(MPa) = | -1.799 -0.069 1.118 | | -0.008 -0.008 32.225 | | 0.864 1.118 0.101 | | 2032.3 1074.2 1065.4 -52.2 85.5 -105.6 | | 1074.2 2348.5 1459.5 15.4 9.9 -50.9 | C(MPa) = | 1065.4 1459.5 2292.6 31.7 15.8 -43.0 | | -52.2 15.4 31.7 1571.2 64.9 -9.6 | | 85.5 9.9 15.8 64.9 1211.5 -34.1 | | -105.6 -50.9 -43.0 -9.6 -34.1 1317.3 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 79, min = 45, avg occup. = 62.1 = 66.7%, fluc = 8.50. Re-anchoring rate = 0.000736 /atom/step. KB = 110000, T_md = 35.002332 K, T_real = 35.002332 K Potential energy = -6.11668\-0.06315 eV\-732.7789 K\-6092.7 J/mol Hamiltonian = -5.923669\-0.061154 eV\-709.655555 K\-5900.4 J/mol System pressure = -0.244000\-10.223080 MPa Density = 0.995672\0.025221 1/A^3\41880.718044 mol/m^3 | 33.067 0.012 -0.007 | | -30.241 -0.712 0.874 | H(A) = | 0.012 32.164 0.019 | t(MPa) = | -0.712 0.384 -2.103 | | -0.007 0.019 32.219 | | 0.874 -2.103 -0.813 | | 2038.3 1020.2 1004.1 -18.1 -9.1 28.2 | | 1020.2 2250.6 1440.4 -41.8 -6.7 -52.2 | C(MPa) = | 1004.1 1440.4 2273.9 -13.6 30.2 -15.4 | | -18.1 -41.8 -13.6 1533.9 15.3 46.3 | | -9.1 -6.7 30.2 15.3 1223.0 69.2 | | 28.2 -52.2 -15.4 46.3 69.2 1097.6 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 80, min = 42, avg occup. = 63.7 = 68.5%, fluc = 8.80. Re-anchoring rate = 0.000892 /atom/step. KB = 115000, T_md = 37.218842 K, T_real = 37.218842 K Potential energy = -6.14378\-0.06343 eV\-736.0253 K\-6119.7 J/mol Hamiltonian = -5.934594\-0.061267 eV\-710.964393 K\-5911.3 J/mol System pressure = -0.237617\-9.955630 MPa Density = 0.994883\0.025201 1/A^3\41847.530795 mol/m^3 | 33.087 -0.020 0.019 | | -31.557 2.407 -1.477 | H(A) = | -0.020 32.164 -0.004 | t(MPa) = | 2.407 1.120 0.343 | | 0.020 -0.005 32.197 | | -1.477 0.343 0.570 | | 2045.7 935.2 899.9 7.4 -104.4 81.7 | | 935.2 2137.7 1321.4 18.6 -126.8 90.8 | C(MPa) = | 899.9 1321.4 2172.8 14.1 -53.6 79.3 | | 7.4 18.6 14.1 1565.1 33.5 26.0 | | -104.4 -126.8 -53.6 33.5 1170.6 20.5 | | 81.7 90.8 79.3 26.0 20.5 1249.0 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 44, avg occup. = 63.8 = 68.6%, fluc = 8.67. Re-anchoring rate = 0.000793 /atom/step. KB = 120000, T_md = 34.584822 K, T_real = 34.584822 K Potential energy = -6.10964\-0.06307 eV\-731.9348 K\-6085.7 J/mol Hamiltonian = -5.944352\-0.061367 eV\-712.133410 K\-5921.0 J/mol System pressure = -0.276601\-11.588982 MPa Density = 0.994598\0.025194 1/A^3\41835.570715 mol/m^3 | 33.093 0.011 0.005 | | -33.207 -0.650 -0.824 | H(A) = | 0.011 32.199 -0.019 | t(MPa) = | -0.650 -0.809 1.779 | | 0.006 -0.019 32.187 | | -0.824 1.779 -0.751 | | 2034.9 960.7 988.4 40.1 -67.1 3.3 | | 960.7 2051.4 1371.8 -95.9 116.8 -81.7 | C(MPa) = | 988.4 1371.8 2209.5 -49.8 108.6 -70.0 | | 40.1 -95.9 -49.8 1510.7 165.6 -85.8 | | -67.1 116.8 108.6 165.6 1040.9 152.0 | | 3.3 -81.7 -70.0 -85.8 152.0 1187.7 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 45, avg occup. = 63.7 = 68.5%, fluc = 8.53. Re-anchoring rate = 0.000830 /atom/step. KB = 125000, T_md = 35.901683 K, T_real = 35.901683 K Potential energy = -6.12526\-0.06323 eV\-733.8056 K\-6101.2 J/mol Hamiltonian = -5.955224\-0.061480 eV\-713.435832 K\-5931.9 J/mol System pressure = -0.253878\-10.636925 MPa Density = 0.994745\0.025198 1/A^3\41841.728947 mol/m^3 | 33.095 0.027 -0.026 | | -32.549 -1.845 2.366 | H(A) = | 0.027 32.211 0.012 | t(MPa) = | -1.845 -0.202 -0.920 | | -0.026 0.012 32.161 | | 2.366 -0.920 0.840 | | 2273.0 1174.5 1170.8 41.2 11.6 -18.3 | | 1174.5 2300.1 1533.6 19.0 -6.8 6.2 | C(MPa) = | 1170.8 1533.6 2247.3 93.7 -10.5 61.8 | | 41.2 19.0 93.7 1615.8 9.6 -5.0 | | 11.6 -6.8 -10.5 9.6 1278.8 26.4 | | -18.3 6.2 61.8 -5.0 26.4 1258.0 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 45, avg occup. = 63.7 = 68.5%, fluc = 8.45. Re-anchoring rate = 0.000866 /atom/step. KB = 130000, T_md = 35.940839 K, T_real = 35.940839 K Potential energy = -6.12317\-0.06321 eV\-733.5560 K\-6099.2 J/mol Hamiltonian = -5.965266\-0.061583 eV\-714.638913 K\-5941.9 J/mol System pressure = -0.286981\-12.023883 MPa Density = 0.993645\0.025170 1/A^3\41795.498248 mol/m^3 | 33.139 -0.012 0.003 | | -34.996 0.165 -0.518 | H(A) = | -0.012 32.203 0.015 | t(MPa) = | 0.165 -1.268 -1.342 | | 0.003 0.014 32.152 | | -0.518 -1.342 0.191 | | 2143.7 1086.4 1156.8 26.0 -1.6 25.4 | | 1086.4 2391.6 1583.4 -37.2 -24.8 48.3 | C(MPa) = | 1156.8 1583.4 2384.0 2.0 -81.7 18.5 | | 26.0 -37.2 2.0 1509.2 72.8 -18.3 | | -1.6 -24.8 -81.7 72.8 1161.3 35.0 | | 25.4 48.3 18.5 -18.3 35.0 1216.3 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 44, avg occup. = 63.7 = 68.5%, fluc = 8.41. Re-anchoring rate = 0.000745 /atom/step. KB = 135000, T_md = 34.744665 K, T_real = 34.744665 K Potential energy = -6.10599\-0.06304 eV\-731.4979 K\-6082.0 J/mol Hamiltonian = -5.975345\-0.061687 eV\-715.846314 K\-5951.9 J/mol System pressure = -0.295306\-12.372686 MPa Density = 0.993729\0.025172 1/A^3\41799.017906 mol/m^3 | 33.187 -0.035 0.015 | | -37.366 2.173 -1.043 | H(A) = | -0.036 32.159 -0.011 | t(MPa) = | 2.173 -0.231 1.152 | | 0.016 -0.012 32.161 | | -1.043 1.152 0.480 | | 2241.1 1109.6 1093.5 5.1 -50.0 35.7 | | 1109.6 2423.2 1619.6 -21.4 -26.1 -28.6 | C(MPa) = | 1093.5 1619.6 2373.0 -9.1 9.1 -11.7 | | 5.1 -21.4 -9.1 1659.7 -28.9 -54.4 | | -50.0 -26.1 9.1 -28.9 1247.9 13.9 | | 35.7 -28.6 -11.7 -54.4 13.9 1221.5 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 46, avg occup. = 63.7 = 68.5%, fluc = 8.57. Re-anchoring rate = 0.000740 /atom/step. KB = 140000, T_md = 35.215897 K, T_real = 35.215897 K Potential energy = -6.10987\-0.06308 eV\-731.9623 K\-6085.9 J/mol Hamiltonian = -5.985560\-0.061793 eV\-717.070131 K\-5962.1 J/mol System pressure = -0.300224\-12.578731 MPa Density = 0.992947\0.025152 1/A^3\41766.118565 mol/m^3 | 33.225 0.002 -0.008 | | -38.703 -0.008 0.045 | H(A) = | 0.002 32.113 -0.005 | t(MPa) = | -0.008 1.561 0.309 | | -0.008 -0.005 32.180 | | 0.045 0.309 -0.594 | | 2125.1 1055.9 1097.7 -63.8 34.5 -29.1 | | 1055.9 2221.7 1513.5 -1.9 42.6 -23.1 | C(MPa) = | 1097.7 1513.5 2366.0 31.3 9.3 -21.2 | | -63.8 -1.9 31.3 1599.3 13.0 -36.6 | | 34.5 42.6 9.3 13.0 1157.0 82.7 | | -29.1 -23.1 -21.2 -36.6 82.7 1146.3 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 80, min = 45, avg occup. = 63.7 = 68.5%, fluc = 8.65. Re-anchoring rate = 0.000843 /atom/step. KB = 145000, T_md = 35.556809 K, T_real = 35.556809 K Potential energy = -6.11223\-0.06310 eV\-732.2457 K\-6088.3 J/mol Hamiltonian = -5.995347\-0.061894 eV\-718.242573 K\-5971.8 J/mol System pressure = -0.331021\-13.869076 MPa Density = 0.992470\0.025140 1/A^3\41746.058782 mol/m^3 | 33.249 0.030 -0.021 | | -40.771 -2.798 1.261 | H(A) = | 0.032 32.118 0.008 | t(MPa) = | -2.798 0.375 -1.211 | | -0.021 0.008 32.179 | | 1.261 -1.211 -1.211 | | 1946.9 1039.4 895.1 107.4 -45.0 -4.8 | | 1039.4 2143.2 1376.3 86.0 -92.5 -64.7 | C(MPa) = | 895.1 1376.3 2141.9 119.7 -80.5 -34.6 | | 107.4 86.0 119.7 1732.9 35.1 20.6 | | -45.0 -92.5 -80.5 35.1 1186.2 11.2 | | -4.8 -64.7 -34.6 20.6 11.2 1243.1 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 45, avg occup. = 63.4 = 68.2%, fluc = 8.78. Re-anchoring rate = 0.000824 /atom/step. KB = 150000, T_md = 35.764010 K, T_real = 35.764010 K Potential energy = -6.11359\-0.06311 eV\-732.4085 K\-6089.6 J/mol Hamiltonian = -6.005951\-0.062003 eV\-719.512967 K\-5982.4 J/mol System pressure = -0.322793\-13.524336 MPa Density = 0.992655\0.025145 1/A^3\41753.827298 mol/m^3 | 33.261 -0.009 0.002 | | -40.404 0.624 -0.030 | H(A) = | -0.009 32.145 -0.010 | t(MPa) = | 0.624 0.322 0.775 | | 0.002 -0.011 32.137 | | -0.030 0.775 -0.492 | | 2046.8 986.6 1044.0 -35.4 -23.2 47.9 | | 986.6 2220.5 1484.6 33.1 14.3 37.9 | C(MPa) = | 1044.0 1484.6 2113.8 -104.9 135.9 -65.0 | | -35.4 33.1 -104.9 1643.6 77.6 -39.5 | | -23.2 14.3 135.9 77.6 1142.1 21.8 | | 47.9 37.9 -65.0 -39.5 21.8 1187.1 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 45, avg occup. = 63.5 = 68.2%, fluc = 8.70. Re-anchoring rate = 0.000921 /atom/step. saved on "tmp.4" at step 150000, t = 900.00 ps. KB = 155000, T_md = 36.553384 K, T_real = 36.553384 K Potential energy = -6.12090\-0.06319 eV\-733.2837 K\-6096.9 J/mol Hamiltonian = -6.016070\-0.062108 eV\-720.725222 K\-5992.5 J/mol System pressure = -0.342126\-14.334332 MPa Density = 0.991504\0.025116 1/A^3\41705.416152 mol/m^3 | 33.291 -0.033 0.017 | | -42.592 2.160 -1.143 | H(A) = | -0.034 32.179 -0.009 | t(MPa) = | 2.160 -1.310 -0.061 | | 0.018 -0.010 32.093 | | -1.143 -0.061 0.899 | | 1829.1 819.7 908.7 -71.5 54.8 84.3 | | 819.7 2139.0 1350.9 -27.4 37.3 51.8 | C(MPa) = | 908.7 1350.9 2053.3 -58.7 35.8 9.2 | | -71.5 -27.4 -58.7 1686.5 19.6 31.5 | | 54.8 37.3 35.8 19.6 1233.4 -35.0 | | 84.3 51.8 9.2 31.5 -35.0 1148.2 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 43, avg occup. = 63.4 = 68.1%, fluc = 8.59. Re-anchoring rate = 0.000863 /atom/step. KB = 160000, T_md = 35.987665 K, T_real = 35.987665 K Potential energy = -6.11144\-0.06309 eV\-732.1504 K\-6087.5 J/mol Hamiltonian = -6.026251\-0.062213 eV\-721.944903 K\-6002.6 J/mol System pressure = -0.360786\-15.116147 MPa Density = 0.991679\0.025120 1/A^3\41712.773985 mol/m^3 | 33.335 0.004 0.000 | | -44.337 -0.137 0.000 | H(A) = | 0.004 32.174 0.005 | t(MPa) = | -0.137 -1.708 -0.100 | | 0.000 0.005 32.076 | | 0.000 -0.100 0.697 | | 2037.8 1000.3 1082.2 -12.1 86.8 -124.1 | | 1000.3 2152.3 1457.3 12.0 -7.6 80.7 | C(MPa) = | 1082.2 1457.3 2219.7 34.5 45.1 101.3 | | -12.1 12.0 34.5 1674.6 32.1 -41.8 | | 86.8 -7.6 45.1 32.1 1170.6 29.7 | | -124.1 80.7 101.3 -41.8 29.7 1037.7 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 44, avg occup. = 63.5 = 68.3%, fluc = 8.67. Re-anchoring rate = 0.000868 /atom/step. KB = 165000, T_md = 36.205596 K, T_real = 36.205596 K Potential energy = -6.11290\-0.06311 eV\-732.3251 K\-6088.9 J/mol Hamiltonian = -6.037070\-0.062324 eV\-723.240989 K\-6013.4 J/mol System pressure = -0.354268\-14.843069 MPa Density = 0.990994\0.025103 1/A^3\41683.952081 mol/m^3 | 33.364 0.032 -0.012 | | -45.816 -2.119 1.255 | H(A) = | 0.034 32.124 0.004 | t(MPa) = | -2.119 0.331 -1.023 | | -0.012 0.003 32.098 | | 1.255 -1.023 0.956 | | 1999.5 969.3 980.3 42.8 -24.4 -101.9 | | 969.3 2222.8 1503.4 27.4 14.1 -49.9 | C(MPa) = | 980.3 1503.4 2276.2 47.0 -3.6 -2.4 | | 42.8 27.4 47.0 1535.8 9.2 -38.0 | | -24.4 14.1 -3.6 9.2 1148.2 1.3 | | -101.9 -49.9 -2.4 -38.0 1.3 1123.1 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 46, avg occup. = 63.4 = 68.1%, fluc = 8.66. Re-anchoring rate = 0.000829 /atom/step. KB = 170000, T_md = 34.767975 K, T_real = 34.767975 K Potential energy = -6.09239\-0.06290 eV\-729.8686 K\-6068.5 J/mol Hamiltonian = -6.047006\-0.062427 eV\-724.431288 K\-6023.3 J/mol System pressure = -0.386451\-16.191479 MPa Density = 0.990615\0.025093 1/A^3\41668.034877 mol/m^3 | 33.387 -0.003 0.008 | | -46.552 -0.132 -0.496 | H(A) = | -0.003 32.080 -0.014 | t(MPa) = | -0.132 -0.446 1.562 | | 0.008 -0.014 32.146 | | -0.496 1.562 -1.576 | | 2068.4 1148.2 1008.7 -28.7 -54.8 109.9 | | 1148.2 2302.6 1677.6 18.8 -22.2 -11.7 | C(MPa) = | 1008.7 1677.6 2263.4 -35.1 -7.6 51.4 | | -28.7 18.8 -35.1 1697.4 0.3 16.4 | | -54.8 -22.2 -7.6 0.3 1166.2 24.4 | | 109.9 -11.7 51.4 16.4 24.4 1091.7 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 45, avg occup. = 63.3 = 68.1%, fluc = 8.74. Re-anchoring rate = 0.000855 /atom/step. KB = 175000, T_md = 36.780962 K, T_real = 36.780962 K Potential energy = -6.11520\-0.06313 eV\-732.6013 K\-6091.2 J/mol Hamiltonian = -6.057669\-0.062537 eV\-725.708803 K\-6033.9 J/mol System pressure = -0.377525\-15.817491 MPa Density = 0.990402\0.025088 1/A^3\41659.079513 mol/m^3 | 33.422 -0.032 0.010 | | -47.698 2.279 -0.921 | H(A) = | -0.033 32.039 0.006 | t(MPa) = | 2.279 1.084 -1.022 | | 0.010 0.006 32.154 | | -0.921 -1.022 -0.839 | | 2020.8 1055.5 969.0 -95.7 -19.5 -29.9 | | 1055.5 2225.2 1672.4 -38.0 43.8 -9.3 | C(MPa) = | 969.0 1672.4 2400.2 -94.9 -3.6 -1.4 | | -95.7 -38.0 -94.9 1719.4 -3.9 -42.5 | | -19.5 43.8 -3.6 -3.9 1172.5 -35.9 | | -29.9 -9.3 -1.4 -42.5 -35.9 1115.3 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 43, avg occup. = 63.3 = 68.0%, fluc = 8.74. Re-anchoring rate = 0.000875 /atom/step. KB = 180000, T_md = 36.247151 K, T_real = 36.247151 K Potential energy = -6.10481\-0.06302 eV\-731.3560 K\-6080.9 J/mol Hamiltonian = -6.067480\-0.062638 eV\-726.884085 K\-6043.7 J/mol System pressure = -0.405360\-16.983706 MPa Density = 0.989261\0.025059 1/A^3\41611.079249 mol/m^3 | 33.478 0.000 -0.010 | | -50.415 -0.191 1.260 | H(A) = | 0.000 32.036 0.007 | t(MPa) = | -0.191 0.494 -1.055 | | -0.011 0.007 32.132 | | 1.260 -1.055 -1.030 | | 2133.3 1121.3 1083.5 1.7 -26.6 -76.4 | | 1121.3 2315.1 1800.8 -18.9 -6.7 -52.7 | C(MPa) = | 1083.5 1800.8 2411.4 -4.3 -13.3 -49.1 | | 1.7 -18.9 -4.3 1746.2 -0.9 -8.3 | | -26.6 -6.7 -13.3 -0.9 1124.9 20.1 | | -76.4 -52.7 -49.1 -8.3 20.1 1143.4 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 82, min = 44, avg occup. = 63.1 = 67.9%, fluc = 8.75. Re-anchoring rate = 0.000944 /atom/step. KB = 185000, T_md = 35.973409 K, T_real = 35.973409 K Potential energy = -6.09946\-0.06297 eV\-730.7148 K\-6075.5 J/mol Hamiltonian = -6.077549\-0.062742 eV\-728.090357 K\-6053.7 J/mol System pressure = -0.416271\-17.440842 MPa Density = 0.989386\0.025062 1/A^3\41616.338084 mol/m^3 | 33.512 0.025 0.000 | | -52.222 -1.884 -0.028 | H(A) = | 0.027 32.065 -0.017 | t(MPa) = | -1.884 0.370 1.609 | | 0.001 -0.017 32.086 | | -0.028 1.609 -0.471 | | 2084.2 1086.6 1080.6 33.5 -42.8 30.3 | | 1086.6 2378.7 1670.6 60.9 -89.1 -56.3 | C(MPa) = | 1080.6 1670.6 2312.2 85.7 -51.0 -9.9 | | 33.5 60.9 85.7 1701.4 -42.6 -15.4 | | -42.8 -89.1 -51.0 -42.6 1106.3 -47.6 | | 30.3 -56.3 -9.9 -15.4 -47.6 1151.2 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 82, min = 42, avg occup. = 63.2 = 67.9%, fluc = 8.81. Re-anchoring rate = 0.000928 /atom/step. KB = 190000, T_md = 36.361242 K, T_real = 36.361242 K Potential energy = -6.10256\-0.06300 eV\-731.0870 K\-6078.6 J/mol Hamiltonian = -6.088256\-0.062853 eV\-729.373092 K\-6064.4 J/mol System pressure = -0.415506\-17.408787 MPa Density = 0.988615\0.025042 1/A^3\41583.885333 mol/m^3 | 33.526 0.002 0.015 | | -52.696 0.022 -1.221 | H(A) = | 0.002 32.107 0.003 | t(MPa) = | 0.022 -0.417 0.014 | | 0.016 0.002 32.035 | | -1.221 0.014 0.887 | | 1910.0 954.1 982.3 -148.5 -52.6 -2.7 | | 954.1 2206.1 1656.5 6.6 -8.3 -34.3 | C(MPa) = | 982.3 1656.5 2290.6 -41.6 4.3 -18.6 | | -148.5 6.6 -41.6 1535.3 -29.8 41.6 | | -52.6 -8.3 4.3 -29.8 1115.3 4.9 | | -2.7 -34.3 -18.6 41.6 4.9 1081.6 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 44, avg occup. = 63.0 = 67.7%, fluc = 8.84. Re-anchoring rate = 0.000947 /atom/step. KB = 195000, T_md = 34.450874 K, T_real = 34.450874 K Potential energy = -6.07662\-0.06273 eV\-727.9790 K\-6052.8 J/mol Hamiltonian = -6.097986\-0.062953 eV\-730.538731 K\-6074.1 J/mol System pressure = -0.450568\-18.877838 MPa Density = 0.988145\0.025030 1/A^3\41564.127273 mol/m^3 | 33.542 -0.027 -0.006 | | -54.995 1.016 0.136 | H(A) = | -0.028 32.139 0.017 | t(MPa) = | 1.016 -1.742 -1.839 | | -0.006 0.016 32.018 | | 0.136 -1.839 0.104 | | 1866.2 827.1 883.7 -33.9 -16.6 79.2 | | 827.1 2178.1 1567.9 45.3 -0.3 54.9 | C(MPa) = | 883.7 1567.9 2215.9 -50.2 -6.0 5.2 | | -33.9 45.3 -50.2 1701.8 -23.9 -3.8 | | -16.6 -0.3 -6.0 -23.9 1142.4 0.2 | | 79.2 54.9 5.2 -3.8 0.2 1102.9 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 43, avg occup. = 62.8 = 67.6%, fluc = 8.66. Re-anchoring rate = 0.000964 /atom/step. KB = 200000, T_md = 35.774146 K, T_real = 35.774146 K Potential energy = -6.09191\-0.06289 eV\-729.8105 K\-6068.0 J/mol Hamiltonian = -6.109408\-0.063071 eV\-731.907078 K\-6085.4 J/mol System pressure = -0.435965\-18.266005 MPa Density = 0.988469\0.025039 1/A^3\41577.744221 mol/m^3 | 33.551 -0.026 -0.025 | | -53.563 1.461 1.980 | H(A) = | -0.026 32.119 -0.021 | t(MPa) = | 1.461 -1.330 1.879 | | -0.026 -0.022 32.022 | | 1.980 1.879 0.096 | | 1744.0 737.1 841.3 47.0 2.8 50.1 | | 737.1 1862.8 1488.8 -73.0 -21.7 87.9 | C(MPa) = | 841.3 1488.8 2071.3 76.5 -25.4 -37.6 | | 47.0 -73.0 76.5 1610.6 42.4 -40.8 | | 2.8 -21.7 -25.4 42.4 1115.5 28.7 | | 50.1 87.9 -37.6 -40.8 28.7 1112.5 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 44, avg occup. = 63.0 = 67.7%, fluc = 8.68. Re-anchoring rate = 0.000970 /atom/step. saved on "tmp.5" at step 200000, t = 1200.00 ps. KB = 205000, T_md = 35.671711 K, T_real = 35.671711 K Potential energy = -6.08674\-0.06284 eV\-729.1911 K\-6062.9 J/mol Hamiltonian = -6.119736\-0.063178 eV\-733.144326 K\-6095.7 J/mol System pressure = -0.455115\-19.068332 MPa Density = 0.987155\0.025005 1/A^3\41522.485584 mol/m^3 | 33.603 0.006 0.000 | | -56.908 -0.480 -0.540 | H(A) = | 0.007 32.067 -0.006 | t(MPa) = | -0.480 -0.339 1.081 | | 0.001 -0.007 32.045 | | -0.540 1.081 0.042 | | 1962.4 1027.7 952.1 -129.8 -44.9 -38.4 | | 1027.7 2238.8 1689.6 -44.0 33.2 -21.4 | C(MPa) = | 952.1 1689.6 2211.7 -91.9 -76.1 -60.3 | | -129.8 -44.0 -91.9 1640.6 -106.5 -18.2 | | -44.9 33.2 -76.1 -106.5 1070.2 -15.7 | | -38.4 -21.4 -60.3 -18.2 -15.7 1063.1 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 44, avg occup. = 62.7 = 67.4%, fluc = 8.73. Re-anchoring rate = 0.001101 /atom/step. KB = 210000, T_md = 36.018610 K, T_real = 36.018610 K Potential energy = -6.08792\-0.06285 eV\-729.3332 K\-6064.0 J/mol Hamiltonian = -6.129545\-0.063279 eV\-734.319431 K\-6105.5 J/mol System pressure = -0.480718\-20.141026 MPa Density = 0.986827\0.024997 1/A^3\41508.697986 mol/m^3 | 33.650 0.012 0.008 | | -59.801 -1.119 -1.007 | H(A) = | 0.013 32.027 0.024 | t(MPa) = | -1.119 -0.285 -1.752 | | 0.008 0.024 32.070 | | -1.007 -1.752 -0.337 | | 1982.7 932.4 939.4 15.2 -118.2 -20.1 | | 932.4 2158.3 1648.7 -86.8 -63.1 -36.8 | C(MPa) = | 939.4 1648.7 2141.5 -31.8 -29.3 81.0 | | 15.2 -86.8 -31.8 1714.4 -54.7 19.8 | | -118.2 -63.1 -29.3 -54.7 1045.1 8.3 | | -20.1 -36.8 81.0 19.8 8.3 1054.4 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 82, min = 44, avg occup. = 62.7 = 67.4%, fluc = 8.74. Re-anchoring rate = 0.001111 /atom/step. KB = 215000, T_md = 36.292649 K, T_real = 36.292649 K Potential energy = -6.08946\-0.06287 eV\-729.5168 K\-6065.6 J/mol Hamiltonian = -6.140150\-0.063389 eV\-735.590000 K\-6116.1 J/mol System pressure = -0.478665\-20.055033 MPa Density = 0.986508\0.024989 1/A^3\41495.257902 mol/m^3 | 33.669 -0.016 -0.020 | | -59.808 0.978 1.411 | H(A) = | -0.017 31.992 -0.002 | t(MPa) = | 0.978 1.176 -0.200 | | -0.021 -0.002 32.092 | | 1.411 -0.200 -1.533 | | 1817.1 857.6 764.0 27.5 43.9 -26.1 | | 857.6 2232.7 1619.0 -2.0 28.1 1.8 | C(MPa) = | 764.0 1619.0 2128.6 104.4 99.7 79.9 | | 27.5 -2.0 104.4 1575.7 -74.5 -167.9 | | 43.9 28.1 99.7 -74.5 979.5 -86.0 | | -26.1 1.8 79.9 -167.9 -86.0 985.7 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 82, min = 45, avg occup. = 62.8 = 67.5%, fluc = 8.61. Re-anchoring rate = 0.000959 /atom/step. |strain| in (0.9983 -0.0562 0.0172) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 218058) | 9.898430 -0.003469 -0.000729 | H = | -0.003470 9.400364 -0.007393 | => reference state | -0.000653 -0.007468 9.417418 | is divided into 3 x 3 x 3 = 27 bins, of thicknesses (3.299 3.133 3.139) * sqrt(1-2*0.020) >= RLIST = 3.018. saved on "tmp.6" at step 218058, t = 1308.35 ps. KB = 220000, T_md = 36.215488 K, T_real = 36.215488 K Potential energy = -6.08556\-0.06283 eV\-729.0498 K\-6061.7 J/mol Hamiltonian = -6.126233\-0.063245 eV\-733.922685 K\-6102.2 J/mol System pressure = -0.497453\-20.842216 MPa Density = 0.985941\0.024975 1/A^3\41471.423358 mol/m^3 | 33.699 -0.015 -0.007 | | -60.883 0.760 0.483 | H(A) = | -0.015 32.004 -0.024 | t(MPa) = | 0.760 -0.003 2.834 | | -0.007 -0.024 32.071 | | 0.483 2.834 -1.641 | | 1759.6 848.9 915.6 -109.1 -111.0 -79.9 | | 848.9 2204.1 1603.8 30.1 -34.9 -39.0 | C(MPa) = | 915.6 1603.8 2180.3 65.9 26.8 55.3 | | -109.1 30.1 65.9 1709.6 -18.7 11.5 | | -111.0 -34.9 26.8 -18.7 972.6 -99.7 | | -79.9 -39.0 55.3 11.5 -99.7 1009.8 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 80, min = 45, avg occup. = 61.9 = 66.6%, fluc = 8.39. Re-anchoring rate = 0.001022 /atom/step. KB = 225000, T_md = 36.228196 K, T_real = 36.228196 K Potential energy = -6.08465\-0.06282 eV\-728.9415 K\-6060.8 J/mol Hamiltonian = -6.136899\-0.063355 eV\-735.200444 K\-6112.8 J/mol System pressure = -0.488653\-20.473490 MPa Density = 0.986234\0.024982 1/A^3\41483.762818 mol/m^3 | 33.727 0.010 0.012 | | -62.873 -0.380 -1.315 | H(A) = | 0.011 32.030 0.017 | t(MPa) = | -0.380 0.383 -1.738 | | 0.013 0.016 32.018 | | -1.315 -1.738 1.070 | | 1988.7 907.2 1015.5 -66.7 50.3 25.4 | | 907.2 2225.7 1707.0 -42.7 24.7 51.9 | C(MPa) = | 1015.5 1707.0 2247.9 -14.9 -14.4 75.2 | | -66.7 -42.7 -14.9 1638.9 50.0 -25.4 | | 50.3 24.7 -14.4 50.0 1080.2 18.3 | | 25.4 51.9 75.2 -25.4 18.3 1034.6 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 45, avg occup. = 62.6 = 67.3%, fluc = 8.48. Re-anchoring rate = 0.001006 /atom/step. KB = 230000, T_md = 36.122120 K, T_real = 36.122120 K Potential energy = -6.08277\-0.06280 eV\-728.7158 K\-6058.9 J/mol Hamiltonian = -6.147084\-0.063460 eV\-736.420624 K\-6123.0 J/mol System pressure = -0.502881\-21.069641 MPa Density = 0.985317\0.024959 1/A^3\41445.197267 mol/m^3 | 33.722 0.018 -0.010 | | -62.725 -0.493 0.775 | H(A) = | 0.019 32.065 0.009 | t(MPa) = | -0.493 -0.656 -1.209 | | -0.010 0.009 32.000 | | 0.775 -1.209 0.172 | | 1974.8 1006.1 1006.7 -121.9 -7.9 -2.7 | | 1006.1 2199.0 1637.1 100.0 93.1 33.1 | C(MPa) = | 1006.7 1637.1 2264.8 96.3 55.5 59.5 | | -121.9 100.0 96.3 1602.8 -24.5 21.5 | | -7.9 93.1 55.5 -24.5 1012.1 -59.1 | | -2.7 33.1 59.5 21.5 -59.1 1036.8 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 43, avg occup. = 62.6 = 67.3%, fluc = 8.79. Re-anchoring rate = 0.001103 /atom/step. KB = 235000, T_md = 36.516776 K, T_real = 36.516776 K Potential energy = -6.08503\-0.06282 eV\-728.9865 K\-6061.2 J/mol Hamiltonian = -6.157472\-0.063567 eV\-737.665175 K\-6133.3 J/mol System pressure = -0.516163\-21.626129 MPa Density = 0.985663\0.024968 1/A^3\41459.752199 mol/m^3 | 33.732 0.006 -0.015 | | -62.462 -0.704 0.445 | H(A) = | 0.007 32.071 -0.034 | t(MPa) = | -0.704 -1.692 3.177 | | -0.016 -0.034 31.995 | | 0.445 3.177 -0.724 | | 1875.5 923.5 1036.3 58.9 46.8 55.6 | | 923.5 2142.2 1739.7 67.1 -22.6 59.4 | C(MPa) = | 1036.3 1739.7 2191.2 157.2 0.8 9.2 | | 58.9 67.1 157.2 1667.9 43.1 -32.9 | | 46.8 -22.6 0.8 43.1 1042.9 73.0 | | 55.6 59.4 9.2 -32.9 73.0 1049.2 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 44, avg occup. = 62.5 = 67.2%, fluc = 8.68. Re-anchoring rate = 0.001095 /atom/step. KB = 240000, T_md = 36.068366 K, T_real = 36.068366 K Potential energy = -6.07476\-0.06271 eV\-727.7558 K\-6050.9 J/mol Hamiltonian = -6.167971\-0.063676 eV\-738.922960 K\-6143.8 J/mol System pressure = -0.508409\-21.301228 MPa Density = 0.984422\0.024936 1/A^3\41407.518427 mol/m^3 | 33.799 -0.015 -0.003 | | -65.121 0.726 -0.129 | H(A) = | -0.015 32.030 0.001 | t(MPa) = | 0.726 0.155 -0.216 | | -0.003 0.001 31.979 | | -0.129 -0.216 1.062 | | 1754.8 869.3 909.2 -72.3 -56.1 43.0 | | 869.3 2296.5 1740.6 -27.4 -38.6 32.2 | C(MPa) = | 909.2 1740.6 2206.1 8.3 15.6 16.7 | | -72.3 -27.4 8.3 1581.6 -48.3 -8.0 | | -56.1 -38.6 15.6 -48.3 1036.3 15.2 | | 43.0 32.2 16.7 -8.0 15.2 1086.5 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 42, avg occup. = 62.3 = 67.0%, fluc = 8.94. Re-anchoring rate = 0.001093 /atom/step. KB = 245000, T_md = 35.912780 K, T_real = 35.912780 K Potential energy = -6.06710\-0.06263 eV\-726.8389 K\-6043.3 J/mol Hamiltonian = -6.176438\-0.063763 eV\-739.937239 K\-6152.2 J/mol System pressure = -0.558891\-23.416305 MPa Density = 0.983172\0.024905 1/A^3\41354.936911 mol/m^3 | 33.872 -0.011 0.002 | | -69.375 0.792 -0.267 | H(A) = | -0.010 32.003 0.018 | t(MPa) = | 0.792 -0.198 -1.090 | | 0.002 0.017 31.990 | | -0.267 -1.090 -0.676 | | 1735.2 872.7 900.8 48.2 10.5 21.5 | | 872.7 2317.1 1773.9 19.4 17.9 13.2 | C(MPa) = | 900.8 1773.9 2137.5 7.2 3.8 42.2 | | 48.2 19.4 7.2 1629.3 78.5 39.4 | | 10.5 17.9 3.8 78.5 1050.7 -25.3 | | 21.5 13.2 42.2 39.4 -25.3 1006.6 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 45, avg occup. = 62.3 = 67.0%, fluc = 8.79. Re-anchoring rate = 0.001062 /atom/step. KB = 250000, T_md = 35.717186 K, T_real = 35.717186 K Potential energy = -6.06287\-0.06259 eV\-726.3323 K\-6039.1 J/mol Hamiltonian = -6.186522\-0.063867 eV\-741.145303 K\-6162.3 J/mol System pressure = -0.550169\-23.050898 MPa Density = 0.983754\0.024919 1/A^3\41379.425437 mol/m^3 | 33.901 0.019 -0.005 | | -69.632 -1.398 -0.203 | H(A) = | 0.021 31.968 -0.006 | t(MPa) = | -1.398 0.167 1.299 | | -0.005 -0.007 32.002 | | -0.203 1.299 0.312 | | 1781.4 894.3 876.3 -71.1 49.5 70.3 | | 894.3 2115.5 1740.2 -11.0 -17.8 -20.7 | C(MPa) = | 876.3 1740.2 2138.7 -15.9 69.2 14.5 | | -71.1 -11.0 -15.9 1683.5 22.1 74.4 | | 49.5 -17.8 69.2 22.1 1021.3 47.2 | | 70.3 -20.7 14.5 74.4 47.2 908.7 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 82, min = 43, avg occup. = 62.3 = 67.0%, fluc = 8.85. Re-anchoring rate = 0.001127 /atom/step. saved on "tmp.7" at step 250000, t = 1500.00 ps. KB = 255000, T_md = 36.245990 K, T_real = 36.245990 K Potential energy = -6.06687\-0.06263 eV\-726.8107 K\-6043.1 J/mol Hamiltonian = -6.196574\-0.063971 eV\-742.349578 K\-6172.3 J/mol System pressure = -0.556425\-23.313006 MPa Density = 0.982399\0.024885 1/A^3\41322.453532 mol/m^3 | 33.918 0.013 -0.016 | | -70.533 -0.715 1.172 | H(A) = | 0.014 31.936 0.001 | t(MPa) = | -0.715 1.486 -0.059 | | -0.017 0.000 32.026 | | 1.172 -0.059 -0.892 | | 1661.9 928.4 795.7 52.6 40.0 -4.5 | | 928.4 2233.7 1681.3 43.0 0.5 20.7 | C(MPa) = | 795.7 1681.3 2191.9 77.1 -13.2 29.0 | | 52.6 43.0 77.1 1802.7 0.3 1.8 | | 40.0 0.5 -13.2 0.3 1013.8 -31.9 | | -4.5 20.7 29.0 1.8 -31.9 980.3 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 82, min = 42, avg occup. = 62.2 = 66.9%, fluc = 8.73. Re-anchoring rate = 0.001300 /atom/step. KB = 260000, T_md = 35.674168 K, T_real = 35.674168 K Potential energy = -6.05613\-0.06252 eV\-725.5248 K\-6032.4 J/mol Hamiltonian = -6.205948\-0.064068 eV\-743.472578 K\-6181.6 J/mol System pressure = -0.592202\-24.811970 MPa Density = 0.982250\0.024881 1/A^3\41316.156118 mol/m^3 | 33.945 -0.022 0.003 | | -71.810 1.845 -0.292 | H(A) = | -0.022 31.946 0.011 | t(MPa) = | 1.845 -0.906 -1.273 | | 0.004 0.011 32.027 | | -0.292 -1.273 -1.719 | | 1867.6 845.6 910.6 -111.1 -32.7 -15.0 | | 845.6 2248.5 1788.9 -57.2 -15.1 -2.5 | C(MPa) = | 910.6 1788.9 2283.6 -37.6 24.4 -55.9 | | -111.1 -57.2 -37.6 1704.1 6.8 -9.9 | | -32.7 -15.1 24.4 6.8 1008.1 7.0 | | -15.0 -2.5 -55.9 -9.9 7.0 1041.8 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 82, min = 43, avg occup. = 62.0 = 66.7%, fluc = 8.88. Re-anchoring rate = 0.001238 /atom/step. KB = 265000, T_md = 35.809359 K, T_real = 35.809359 K Potential energy = -6.05545\-0.06251 eV\-725.4433 K\-6031.7 J/mol Hamiltonian = -6.216801\-0.064180 eV\-744.772711 K\-6192.4 J/mol System pressure = -0.570590\-23.906486 MPa Density = 0.981930\0.024873 1/A^3\41302.698072 mol/m^3 | 33.978 -0.009 0.016 | | -73.534 0.875 -1.512 | H(A) = | -0.009 31.953 -0.012 | t(MPa) = | 0.875 1.193 0.627 | | 0.017 -0.012 31.982 | | -1.512 0.627 0.622 | | 1936.4 1001.8 1058.7 -4.3 -63.7 -11.9 | | 1001.8 2438.0 1887.4 -1.0 43.8 13.0 | C(MPa) = | 1058.7 1887.4 2313.6 68.1 73.8 -8.5 | | -4.3 -1.0 68.1 1770.2 -1.9 39.5 | | -63.7 43.8 73.8 -1.9 925.7 31.6 | | -11.9 13.0 -8.5 39.5 31.6 897.0 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 82, min = 43, avg occup. = 61.9 = 66.6%, fluc = 8.93. Re-anchoring rate = 0.001229 /atom/step. KB = 270000, T_md = 36.819151 K, T_real = 36.819151 K Potential energy = -6.06422\-0.06260 eV\-726.4935 K\-6040.4 J/mol Hamiltonian = -6.226282\-0.064278 eV\-745.908627 K\-6201.9 J/mol System pressure = -0.610581\-25.582002 MPa Density = 0.980794\0.024844 1/A^3\41254.917938 mol/m^3 | 34.010 0.026 -0.010 | | -74.989 -1.829 0.896 | H(A) = | 0.028 31.988 -0.013 | t(MPa) = | -1.829 -1.282 1.443 | | -0.011 -0.014 31.952 | | 0.896 1.443 -0.475 | | 1911.0 909.2 950.1 -42.5 12.9 -88.1 | | 909.2 2069.4 1804.0 -16.5 125.2 -150.7 | C(MPa) = | 950.1 1804.0 2285.5 31.0 -15.2 -26.0 | | -42.5 -16.5 31.0 1645.2 57.7 -12.8 | | 12.9 125.2 -15.2 57.7 908.7 10.3 | | -88.1 -150.7 -26.0 -12.8 10.3 956.2 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 82, min = 42, avg occup. = 62.0 = 66.7%, fluc = 8.74. Re-anchoring rate = 0.001273 /atom/step. KB = 275000, T_md = 35.470660 K, T_real = 35.470660 K Potential energy = -6.04394\-0.06240 eV\-724.0635 K\-6020.2 J/mol Hamiltonian = -6.236606\-0.064384 eV\-747.145436 K\-6212.1 J/mol System pressure = -0.607556\-25.455297 MPa Density = 0.980946\0.024848 1/A^3\41261.330298 mol/m^3 | 34.048 0.007 -0.016 | | -76.042 -0.903 0.816 | H(A) = | 0.009 31.995 0.018 | t(MPa) = | -0.903 -0.145 -2.594 | | -0.017 0.018 31.920 | | 0.816 -2.594 -0.179 | | 1773.6 982.7 1102.8 -81.2 -1.1 85.5 | | 982.7 2276.4 1885.8 52.7 -6.2 -14.5 | C(MPa) = | 1102.8 1885.8 2334.3 20.2 30.0 -45.0 | | -81.2 52.7 20.2 1730.9 23.7 32.5 | | -1.1 -6.2 30.0 23.7 993.2 5.4 | | 85.5 -14.5 -45.0 32.5 5.4 903.8 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 43, avg occup. = 61.9 = 66.5%, fluc = 8.85. Re-anchoring rate = 0.001206 /atom/step. KB = 280000, T_md = 36.304253 K, T_real = 36.304253 K Potential energy = -6.04964\-0.06245 eV\-724.7467 K\-6025.9 J/mol Hamiltonian = -6.245926\-0.064481 eV\-748.261897 K\-6221.4 J/mol System pressure = -0.619239\-25.944772 MPa Density = 0.979489\0.024811 1/A^3\41200.036382 mol/m^3 | 34.090 -0.031 0.005 | | -77.881 1.633 -0.620 | H(A) = | -0.032 31.986 -0.012 | t(MPa) = | 1.633 -1.343 0.815 | | 0.005 -0.013 31.910 | | -0.620 0.815 1.390 | | 1762.0 816.2 883.4 29.4 -79.9 6.0 | | 816.2 2168.7 1767.4 39.9 -61.0 -24.5 | C(MPa) = | 883.4 1767.4 2208.2 96.8 -43.4 -9.5 | | 29.4 39.9 96.8 1642.3 44.2 -15.0 | | -79.9 -61.0 -43.4 44.2 984.5 -23.2 | | 6.0 -24.5 -9.5 -15.0 -23.2 956.7 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 43, avg occup. = 61.8 = 66.4%, fluc = 8.76. Re-anchoring rate = 0.001379 /atom/step. KB = 285000, T_md = 36.392978 K, T_real = 36.392978 K Potential energy = -6.04802\-0.06244 eV\-724.5527 K\-6024.3 J/mol Hamiltonian = -6.255453\-0.064579 eV\-749.403308 K\-6230.9 J/mol System pressure = -0.652539\-27.339985 MPa Density = 0.979315\0.024807 1/A^3\41192.719337 mol/m^3 | 34.123 -0.022 0.006 | | -81.038 0.624 -0.949 | H(A) = | -0.022 31.950 -0.018 | t(MPa) = | 0.624 -0.428 1.915 | | 0.006 -0.019 31.950 | | -0.949 1.915 -0.554 | | 1793.9 859.6 861.8 -80.0 36.0 21.5 | | 859.6 2244.7 1794.8 45.7 23.1 12.7 | C(MPa) = | 861.8 1794.8 2169.0 1.7 11.3 -14.2 | | -80.0 45.7 1.7 1607.6 37.6 16.5 | | 36.0 23.1 11.3 37.6 985.4 8.9 | | 21.5 12.7 -14.2 16.5 8.9 967.5 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 43, avg occup. = 61.7 = 66.3%, fluc = 8.88. Re-anchoring rate = 0.001320 /atom/step. KB = 290000, T_md = 34.248584 K, T_real = 34.248584 K Potential energy = -6.02073\-0.06216 eV\-721.2837 K\-5997.1 J/mol Hamiltonian = -6.266397\-0.064692 eV\-750.714326 K\-6241.8 J/mol System pressure = -0.637026\-26.690028 MPa Density = 0.979375\0.024808 1/A^3\41195.252153 mol/m^3 | 34.117 0.009 -0.016 | | -79.599 -0.131 0.842 | H(A) = | 0.010 31.912 0.022 | t(MPa) = | -0.131 0.320 -2.378 | | -0.017 0.021 31.985 | | 0.842 -2.378 -0.791 | | 1662.5 816.0 717.8 96.1 -28.7 -28.6 | | 816.0 2102.8 1700.8 -65.2 61.2 -6.7 | C(MPa) = | 717.8 1700.8 2164.8 2.5 8.7 3.4 | | 96.1 -65.2 2.5 1615.4 97.9 1.7 | | -28.7 61.2 8.7 97.9 949.1 10.6 | | -28.6 -6.7 3.4 1.7 10.6 944.4 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 43, avg occup. = 61.6 = 66.2%, fluc = 8.87. Re-anchoring rate = 0.001394 /atom/step. KB = 295000, T_md = 35.163028 K, T_real = 35.163028 K Potential energy = -6.02750\-0.06223 eV\-722.0942 K\-6003.9 J/mol Hamiltonian = -6.276666\-0.064798 eV\-751.944555 K\-6252.1 J/mol System pressure = -0.656121\-27.490037 MPa Density = 0.978295\0.024781 1/A^3\41149.807817 mol/m^3 | 34.145 0.031 -0.018 | | -80.763 -1.397 0.775 | H(A) = | 0.034 31.890 -0.010 | t(MPa) = | -1.397 -0.453 0.346 | | -0.019 -0.010 32.003 | | 0.775 0.346 -1.254 | | 1764.9 842.5 841.2 267.5 -31.4 -10.8 | | 842.5 2108.8 1723.0 -20.7 -7.8 9.2 | C(MPa) = | 841.2 1723.0 2146.2 -15.3 -8.5 17.4 | | 267.5 -20.7 -15.3 1193.1 58.1 41.3 | | -31.4 -7.8 -8.5 58.1 889.6 4.6 | | -10.8 9.2 17.4 41.3 4.6 920.5 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 41, avg occup. = 61.5 = 66.2%, fluc = 8.90. Re-anchoring rate = 0.001317 /atom/step. KB = 300000, T_md = 36.186314 K, T_real = 36.186314 K Potential energy = -6.03521\-0.06231 eV\-723.0181 K\-6011.5 J/mol Hamiltonian = -6.286633\-0.064901 eV\-753.138684 K\-6262.0 J/mol System pressure = -0.676805\-28.356651 MPa Density = 0.977659\0.024765 1/A^3\41123.048650 mol/m^3 | 34.207 0.015 0.000 | | -84.300 -0.095 -0.758 | H(A) = | 0.017 31.876 -0.021 | t(MPa) = | -0.095 0.164 2.366 | | 0.000 -0.021 31.988 | | -0.758 2.366 -0.933 | | 1391.9 600.8 551.6 -93.6 56.7 -15.8 | | 600.8 1947.4 1539.0 36.3 44.6 -6.4 | C(MPa) = | 551.6 1539.0 1947.1 65.7 10.9 -1.6 | | -93.6 36.3 65.7 1693.0 15.5 96.2 | | 56.7 44.6 10.9 15.5 942.3 -2.7 | | -15.8 -6.4 -1.6 96.2 -2.7 907.8 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 82, min = 43, avg occup. = 61.3 = 65.9%, fluc = 8.83. Re-anchoring rate = 0.001306 /atom/step. saved on "tmp.8" at step 300000, t = 1800.00 ps. KB = 305000, T_md = 34.200422 K, T_real = 34.200422 K Potential energy = -6.00594\-0.06200 eV\-719.5114 K\-5982.4 J/mol Hamiltonian = -6.296668\-0.065004 eV\-754.340872 K\-6272.0 J/mol System pressure = -0.684101\-28.662333 MPa Density = 0.976852\0.024744 1/A^3\41089.103222 mol/m^3 | 34.253 -0.004 -0.001 | | -85.575 0.628 -0.010 | H(A) = | -0.003 31.884 0.026 | t(MPa) = | 0.628 -0.130 -2.623 | | -0.001 0.026 31.957 | | -0.010 -2.623 -0.282 | | 1481.3 700.1 618.2 -29.2 -17.0 11.7 | | 700.1 2107.7 1761.3 -59.9 -30.0 -68.0 | C(MPa) = | 618.2 1761.3 2114.0 -25.7 -42.5 -6.5 | | -29.2 -59.9 -25.7 1810.4 62.2 29.5 | | -17.0 -30.0 -42.5 62.2 884.0 24.0 | | 11.7 -68.0 -6.5 29.5 24.0 878.2 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 41, avg occup. = 61.1 = 65.7%, fluc = 8.71. Re-anchoring rate = 0.001293 /atom/step. KB = 310000, T_md = 35.323497 K, T_real = 35.323497 K Potential energy = -6.01572\-0.06210 eV\-720.6833 K\-5992.1 J/mol Hamiltonian = -6.306388\-0.065105 eV\-755.505278 K\-6281.7 J/mol System pressure = -0.702237\-29.422208 MPa Density = 0.976230\0.024729 1/A^3\41062.963861 mol/m^3 | 34.295 0.000 -0.004 | | -87.174 0.090 0.210 | H(A) = | 0.001 31.905 0.000 | t(MPa) = | 0.090 -0.363 -0.262 | | -0.004 -0.001 31.924 | | 0.210 -0.262 -0.730 | | 1439.9 869.8 831.6 165.0 -4.6 -26.5 | | 869.8 2147.3 1888.4 -77.7 29.4 9.8 | C(MPa) = | 831.6 1888.4 2218.3 -45.9 53.3 -46.6 | | 165.0 -77.7 -45.9 1587.5 45.4 145.0 | | -4.6 29.4 53.3 45.4 910.2 -22.5 | | -26.5 9.8 -46.6 145.0 -22.5 884.4 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 43, avg occup. = 61.3 = 65.9%, fluc = 8.90. Re-anchoring rate = 0.001368 /atom/step. KB = 315000, T_md = 35.700000 K, T_real = 35.700000 K Potential energy = -6.01701\-0.06212 eV\-720.8383 K\-5993.4 J/mol Hamiltonian = -6.316357\-0.065208 eV\-756.699627 K\-6291.6 J/mol System pressure = -0.711666\-29.817261 MPa Density = 0.975618\0.024713 1/A^3\41037.228924 mol/m^3 | 34.324 0.007 -0.002 | | -88.453 -0.167 -0.207 | H(A) = | 0.008 31.928 -0.027 | t(MPa) = | -0.167 -1.027 2.762 | | -0.001 -0.027 31.892 | | -0.207 2.762 0.028 | | 1646.6 772.5 782.7 23.6 -12.9 -3.4 | | 772.5 2121.5 1770.1 -26.0 1.6 2.8 | C(MPa) = | 782.7 1770.1 2159.5 43.5 -9.8 18.0 | | 23.6 -26.0 43.5 1667.8 57.3 -11.8 | | -12.9 1.6 -9.8 57.3 922.2 12.7 | | -3.4 2.8 18.0 -11.8 12.7 839.3 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 80, min = 41, avg occup. = 61.0 = 65.6%, fluc = 8.76. Re-anchoring rate = 0.001465 /atom/step. KB = 320000, T_md = 35.775916 K, T_real = 35.775916 K Potential energy = -6.01442\-0.06209 eV\-720.5274 K\-5990.8 J/mol Hamiltonian = -6.326785\-0.065315 eV\-757.948866 K\-6302.0 J/mol System pressure = -0.722133\-30.255829 MPa Density = 0.975228\0.024703 1/A^3\41020.824521 mol/m^3 | 34.351 0.005 -0.005 | | -89.273 -0.185 0.262 | H(A) = | 0.006 31.942 0.023 | t(MPa) = | -0.185 -0.851 -2.322 | | -0.005 0.023 31.869 | | 0.262 -2.322 -0.643 | | 1597.7 684.7 769.5 90.1 31.4 -44.0 | | 684.7 2053.1 1729.1 -64.0 35.3 -19.3 | C(MPa) = | 769.5 1729.1 2141.8 13.3 7.4 31.7 | | 90.1 -64.0 13.3 1578.1 26.7 91.1 | | 31.4 35.3 7.4 26.7 913.5 -3.1 | | -44.0 -19.3 31.7 91.1 -3.1 863.4 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.153 Mbytes allocated, 93.0 per particle): max = 81, min = 41, avg occup. = 61.1 = 65.6%, fluc = 8.76. Re-anchoring rate = 0.001488 /atom/step. |strain| in (0.9998 0.0178 -0.0018) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 320217) | 10.094387 0.000145 -0.001489 | H = | 0.000392 9.380966 0.010391 | => reference state | -0.001460 0.010253 9.356075 | is divided into 3 x 3 x 3 = 27 bins, of thicknesses (3.365 3.127 3.119) * sqrt(1-2*0.020) >= RLIST = 3.018. saved on "tmp.9" at step 320217, t = 1921.30 ps. KB = 325000, T_md = 35.428009 K, T_real = 35.428009 K Potential energy = -6.00650\-0.06201 eV\-719.5783 K\-5982.9 J/mol Hamiltonian = -6.301844\-0.065058 eV\-754.960910 K\-6277.1 J/mol System pressure = -0.719339\-30.138745 MPa Density = 0.975035\0.024698 1/A^3\41012.709499 mol/m^3 | 34.390 -0.005 -0.002 | | -90.965 0.161 0.051 | H(A) = | -0.005 31.941 0.013 | t(MPa) = | 0.161 0.111 -0.573 | | -0.002 0.013 31.846 | | 0.051 -0.573 0.438 | | 1659.2 836.7 871.0 174.2 50.8 29.9 | | 836.7 2171.4 1838.6 54.3 58.6 39.1 | C(MPa) = | 871.0 1838.6 2152.1 -96.0 78.1 -55.4 | | 174.2 54.3 -96.0 1620.6 -33.3 -82.7 | | 50.8 58.6 78.1 -33.3 821.2 40.2 | | 29.9 39.1 -55.4 -82.7 40.2 895.6 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 81, min = 42, avg occup. = 60.8 = 66.8%, fluc = 8.66. Re-anchoring rate = 0.001393 /atom/step. KB = 330000, T_md = 35.649297 K, T_real = 35.649297 K Potential energy = -6.00673\-0.06201 eV\-719.6063 K\-5983.2 J/mol Hamiltonian = -6.311873\-0.065161 eV\-756.162353 K\-6287.1 J/mol System pressure = -0.722306\-30.263060 MPa Density = 0.974390\0.024682 1/A^3\40985.577205 mol/m^3 | 34.410 -0.014 0.002 | | -91.105 -0.313 -0.495 | H(A) = | -0.015 31.941 -0.018 | t(MPa) = | -0.313 0.131 2.408 | | 0.002 -0.019 31.837 | | -0.495 2.408 0.186 | | 1338.5 487.1 656.3 -111.0 -2.8 -68.4 | | 487.1 1845.9 1638.6 9.2 -8.8 -19.8 | C(MPa) = | 656.3 1638.6 2007.3 1.0 18.3 -51.8 | | -111.0 9.2 1.0 1680.6 10.3 61.5 | | -2.8 -8.8 18.3 10.3 882.8 -19.1 | | -68.4 -19.8 -51.8 61.5 -19.1 778.7 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 81, min = 42, avg occup. = 60.9 = 66.9%, fluc = 8.90. Re-anchoring rate = 0.001454 /atom/step. KB = 335000, T_md = 35.893217 K, T_real = 35.893217 K Potential energy = -6.00676\-0.06201 eV\-719.6098 K\-5983.2 J/mol Hamiltonian = -6.321487\-0.065261 eV\-757.314130 K\-6296.7 J/mol System pressure = -0.742907\-31.126195 MPa Density = 0.973905\0.024670 1/A^3\40965.170044 mol/m^3 | 34.429 -0.023 -0.004 | | -92.462 1.096 0.400 | H(A) = | -0.024 31.943 0.019 | t(MPa) = | 1.096 -0.623 -1.948 | | -0.004 0.018 31.840 | | 0.400 -1.948 -0.294 | | 1617.9 744.8 780.4 12.4 43.1 -37.2 | | 744.8 2145.0 1905.2 -66.5 37.7 66.2 | C(MPa) = | 780.4 1905.2 2296.1 -52.3 18.8 38.3 | | 12.4 -66.5 -52.3 1663.6 29.9 50.2 | | 43.1 37.7 18.8 29.9 899.0 -3.3 | | -37.2 66.2 38.3 50.2 -3.3 795.6 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 82, min = 43, avg occup. = 60.9 = 66.9%, fluc = 8.96. Re-anchoring rate = 0.001509 /atom/step. KB = 340000, T_md = 36.945173 K, T_real = 36.945173 K Potential energy = -6.01622\-0.06211 eV\-720.7433 K\-5992.6 J/mol Hamiltonian = -6.331732\-0.065366 eV\-758.541480 K\-6306.9 J/mol System pressure = -0.743273\-31.141550 MPa Density = 0.973459\0.024658 1/A^3\40946.416950 mol/m^3 | 34.458 -0.003 -0.003 | | -93.822 -0.510 -0.094 | H(A) = | -0.002 31.927 0.007 | t(MPa) = | -0.510 0.321 -0.493 | | -0.003 0.007 31.839 | | -0.094 -0.493 0.076 | | 1648.1 1038.9 962.6 161.6 60.2 78.6 | | 1038.9 2151.2 1966.7 -224.7 16.5 0.5 | C(MPa) = | 962.6 1966.7 2337.1 -43.2 36.4 24.4 | | 161.6 -224.7 -43.2 1622.0 -18.2 -6.6 | | 60.2 16.5 36.4 -18.2 873.4 -25.4 | | 78.6 0.5 24.4 -6.6 -25.4 876.5 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 82, min = 42, avg occup. = 60.8 = 66.8%, fluc = 8.68. Re-anchoring rate = 0.001411 /atom/step. KB = 345000, T_md = 34.900973 K, T_real = 34.900973 K Potential energy = -5.98495\-0.06179 eV\-716.9968 K\-5961.5 J/mol Hamiltonian = -6.341317\-0.065465 eV\-759.689720 K\-6316.4 J/mol System pressure = -0.764016\-32.010595 MPa Density = 0.972246\0.024628 1/A^3\40895.376562 mol/m^3 | 34.504 0.009 0.001 | | -95.160 -0.237 0.264 | H(A) = | 0.011 31.914 -0.021 | t(MPa) = | -0.237 -0.716 2.247 | | 0.002 -0.022 31.840 | | 0.264 2.247 -0.155 | | 1240.9 546.6 582.2 69.3 6.8 18.9 | | 546.6 2004.4 1659.5 55.3 59.4 -38.0 | C(MPa) = | 582.2 1659.5 1921.9 26.1 83.7 42.1 | | 69.3 55.3 26.1 1768.2 51.6 -74.3 | | 6.8 59.4 83.7 51.6 793.5 24.9 | | 18.9 -38.0 42.1 -74.3 24.9 825.9 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 82, min = 43, avg occup. = 60.6 = 66.6%, fluc = 8.91. Re-anchoring rate = 0.001586 /atom/step. KB = 350000, T_md = 35.751242 K, T_real = 35.751242 K Potential energy = -5.99069\-0.06185 eV\-717.6849 K\-5967.2 J/mol Hamiltonian = -6.350764\-0.065563 eV\-760.821526 K\-6325.9 J/mol System pressure = -0.779625\-32.664595 MPa Density = 0.971861\0.024618 1/A^3\40879.172112 mol/m^3 | 34.556 0.010 0.014 | | -97.732 -0.430 -0.232 | H(A) = | 0.012 31.890 0.011 | t(MPa) = | -0.430 -0.072 -1.330 | | 0.015 0.010 31.844 | | -0.232 -1.330 -0.190 | | 1275.5 619.4 603.8 32.0 62.5 -29.5 | | 619.4 1990.7 1728.2 -28.1 49.2 0.5 | C(MPa) = | 603.8 1728.2 2061.1 -65.4 16.9 40.6 | | 32.0 -28.1 -65.4 1629.1 -7.6 21.9 | | 62.5 49.2 16.9 -7.6 812.7 -32.6 | | -29.5 0.5 40.6 21.9 -32.6 814.6 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 82, min = 41, avg occup. = 60.6 = 66.6%, fluc = 9.09. Re-anchoring rate = 0.001520 /atom/step. saved on "tmp.10" at step 350000, t = 2100.00 ps. KB = 355000, T_md = 34.743940 K, T_real = 34.743940 K Potential energy = -5.97343\-0.06167 eV\-715.6175 K\-5950.0 J/mol Hamiltonian = -6.360390\-0.065662 eV\-761.974718 K\-6335.4 J/mol System pressure = -0.781495\-32.742954 MPa Density = 0.970948\0.024595 1/A^3\40840.762655 mol/m^3 | 34.595 0.005 0.019 | | -98.534 0.084 -0.682 | H(A) = | 0.006 31.866 0.007 | t(MPa) = | 0.084 0.294 -1.927 | | 0.022 0.007 31.848 | | -0.682 -1.927 0.011 | | 1516.8 587.5 666.3 12.9 -41.4 -19.4 | | 587.5 1887.4 1707.9 43.2 -19.7 24.4 | C(MPa) = | 666.3 1707.9 1885.3 23.5 -84.0 -22.0 | | 12.9 43.2 23.5 1623.2 20.6 64.2 | | -41.4 -19.7 -84.0 20.6 787.0 -38.8 | | -19.4 24.4 -22.0 64.2 -38.8 806.3 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 82, min = 42, avg occup. = 60.5 = 66.4%, fluc = 8.88. Re-anchoring rate = 0.001518 /atom/step. KB = 360000, T_md = 35.004483 K, T_real = 35.004483 K Potential energy = -5.97087\-0.06164 eV\-715.3099 K\-5947.5 J/mol Hamiltonian = -6.369442\-0.065756 eV\-763.059178 K\-6344.5 J/mol System pressure = -0.804856\-33.721734 MPa Density = 0.970278\0.024578 1/A^3\40812.579149 mol/m^3 | 34.637 -0.005 0.007 | | -99.496 -0.577 0.231 | H(A) = | -0.004 31.859 -0.034 | t(MPa) = | -0.577 -0.181 3.165 | | 0.008 -0.035 31.848 | | 0.231 3.165 -1.488 | | 1377.3 707.7 789.6 -56.3 2.8 -87.6 | | 707.7 2146.4 1883.9 -4.5 42.7 -76.2 | C(MPa) = | 789.6 1883.9 2049.1 12.2 57.0 -13.5 | | -56.3 -4.5 12.2 1879.8 32.7 35.7 | | 2.8 42.7 57.0 32.7 809.6 -21.1 | | -87.6 -76.2 -13.5 35.7 -21.1 767.3 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 81, min = 42, avg occup. = 60.3 = 66.3%, fluc = 8.98. Re-anchoring rate = 0.001643 /atom/step. KB = 365000, T_md = 35.654799 K, T_real = 35.654799 K Potential energy = -5.97349\-0.06167 eV\-715.6246 K\-5950.1 J/mol Hamiltonian = -6.379015\-0.065855 eV\-764.206046 K\-6354.0 J/mol System pressure = -0.804699\-33.715167 MPa Density = 0.969446\0.024557 1/A^3\40777.614775 mol/m^3 | 34.686 -0.026 -0.003 | | -101.784 0.918 0.603 | H(A) = | -0.027 31.860 0.012 | t(MPa) = | 0.918 0.076 -0.303 | | -0.003 0.011 31.820 | | 0.603 -0.303 0.563 | | 1235.2 434.8 536.7 -34.5 -47.2 35.0 | | 434.8 1872.4 1668.9 -44.4 1.8 25.7 | C(MPa) = | 536.7 1668.9 1897.4 89.1 -25.6 -35.6 | | -34.5 -44.4 89.1 1607.2 -8.5 9.7 | | -47.2 1.8 -25.6 -8.5 692.3 -13.0 | | 35.0 25.7 -35.6 9.7 -13.0 794.4 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 81, min = 42, avg occup. = 60.0 = 66.0%, fluc = 8.95. Re-anchoring rate = 0.001678 /atom/step. KB = 370000, T_md = 35.616205 K, T_real = 35.616205 K Potential energy = -5.96785\-0.06161 eV\-714.9486 K\-5944.4 J/mol Hamiltonian = -6.388037\-0.065948 eV\-765.286774 K\-6363.0 J/mol System pressure = -0.836329\-35.040383 MPa Density = 0.968395\0.024530 1/A^3\40733.413136 mol/m^3 | 34.727 -0.016 0.008 | | -103.163 0.726 -0.393 | H(A) = | -0.017 31.872 0.027 | t(MPa) = | 0.726 -1.363 -3.559 | | 0.009 0.026 31.810 | | -0.393 -3.559 -0.595 | | 1377.6 786.1 806.7 -94.1 -52.0 52.5 | | 786.1 2168.9 1901.8 19.4 1.5 -21.4 | C(MPa) = | 806.7 1901.8 2168.6 8.3 68.4 -0.3 | | -94.1 19.4 8.3 1708.4 1.8 90.5 | | -52.0 1.5 68.4 1.8 777.8 29.2 | | 52.5 -21.4 -0.3 90.5 29.2 769.9 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 82, min = 41, avg occup. = 59.9 = 65.9%, fluc = 8.97. Re-anchoring rate = 0.001682 /atom/step. KB = 375000, T_md = 34.836436 K, T_real = 34.836436 K Potential energy = -5.95425\-0.06147 eV\-713.3187 K\-5930.9 J/mol Hamiltonian = -6.397964\-0.066050 eV\-766.476110 K\-6372.9 J/mol System pressure = -0.832594\-34.883879 MPa Density = 0.968278\0.024527 1/A^3\40728.459809 mol/m^3 | 34.758 0.006 0.012 | | -104.806 -0.795 -0.078 | H(A) = | 0.008 31.857 -0.026 | t(MPa) = | -0.795 -0.249 3.583 | | 0.014 -0.026 31.808 | | -0.078 3.583 0.403 | | 1060.4 558.0 552.0 41.4 -129.0 -5.1 | | 558.0 2016.5 1789.7 27.9 -24.4 16.4 | C(MPa) = | 552.0 1789.7 1939.6 42.7 -43.1 -60.5 | | 41.4 27.9 42.7 1788.3 -4.4 26.2 | | -129.0 -24.4 -43.1 -4.4 773.2 -30.7 | | -5.1 16.4 -60.5 26.2 -30.7 745.0 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 80, min = 42, avg occup. = 60.0 = 65.9%, fluc = 8.94. Re-anchoring rate = 0.001693 /atom/step. KB = 380000, T_md = 35.298793 K, T_real = 35.298793 K Potential energy = -5.95563\-0.06148 eV\-713.4843 K\-5932.3 J/mol Hamiltonian = -6.407561\-0.066149 eV\-767.625838 K\-6382.4 J/mol System pressure = -0.846777\-35.478111 MPa Density = 0.967067\0.024497 1/A^3\40677.513179 mol/m^3 | 34.785 0.007 0.014 | | -105.933 -0.277 -0.270 | H(A) = | 0.009 31.836 0.013 | t(MPa) = | -0.277 -0.747 -1.240 | | 0.015 0.012 31.827 | | -0.270 -1.240 0.246 | | 1322.8 635.4 754.6 -113.0 -24.4 -5.2 | | 635.4 2016.2 1876.8 -87.6 17.1 2.3 | C(MPa) = | 754.6 1876.8 2156.0 -10.4 26.9 -11.3 | | -113.0 -87.6 -10.4 1517.4 16.9 74.8 | | -24.4 17.1 26.9 16.9 794.4 -26.1 | | -5.2 2.3 -11.3 74.8 -26.1 738.5 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 81, min = 42, avg occup. = 59.8 = 65.7%, fluc = 8.90. Re-anchoring rate = 0.001694 /atom/step. KB = 385000, T_md = 35.374401 K, T_real = 35.374401 K Potential energy = -5.95123\-0.06144 eV\-712.9573 K\-5927.9 J/mol Hamiltonian = -6.416893\-0.066246 eV\-768.743776 K\-6391.7 J/mol System pressure = -0.871173\-36.500277 MPa Density = 0.966689\0.024487 1/A^3\40661.637640 mol/m^3 | 34.817 -0.004 0.003 | | -106.440 0.275 -0.339 | H(A) = | -0.003 31.805 0.018 | t(MPa) = | 0.275 -1.582 -1.878 | | 0.004 0.018 31.862 | | -0.339 -1.878 -1.480 | | 1220.7 671.9 638.1 -11.1 -2.5 55.4 | | 671.9 2014.3 1785.0 17.8 -16.1 -24.9 | C(MPa) = | 638.1 1785.0 2045.2 3.9 31.8 -26.0 | | -11.1 17.8 3.9 1468.1 22.9 -155.6 | | -2.5 -16.1 31.8 22.9 796.3 31.6 | | 55.4 -24.9 -26.0 -155.6 31.6 691.6 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 81, min = 43, avg occup. = 59.5 = 65.3%, fluc = 8.88. Re-anchoring rate = 0.001876 /atom/step. KB = 390000, T_md = 35.512481 K, T_real = 35.512481 K Potential energy = -5.94677\-0.06139 eV\-712.4229 K\-5923.4 J/mol Hamiltonian = -6.426710\-0.066347 eV\-769.919912 K\-6401.5 J/mol System pressure = -0.859473\-36.010067 MPa Density = 0.965589\0.024459 1/A^3\40615.343848 mol/m^3 | 34.866 -0.008 -0.012 | | -109.549 -0.127 0.294 | H(A) = | -0.008 31.759 -0.017 | t(MPa) = | -0.127 1.024 2.339 | | -0.013 -0.018 31.874 | | 0.294 2.339 0.496 | | 1137.5 623.0 601.0 -39.0 -23.4 -43.7 | | 623.0 2050.1 1845.6 -2.8 14.1 -60.1 | C(MPa) = | 601.0 1845.6 2006.2 -21.3 45.0 -3.9 | | -39.0 -2.8 -21.3 1742.7 12.0 16.0 | | -23.4 14.1 45.0 12.0 768.4 19.4 | | -43.7 -60.1 -3.9 16.0 19.4 718.9 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 81, min = 43, avg occup. = 59.7 = 65.6%, fluc = 8.96. Re-anchoring rate = 0.001860 /atom/step. KB = 395000, T_md = 35.784960 K, T_real = 35.784960 K Potential energy = -5.94358\-0.06136 eV\-712.0407 K\-5920.3 J/mol Hamiltonian = -6.435068\-0.066433 eV\-770.921173 K\-6409.8 J/mol System pressure = -0.909201\-38.093547 MPa Density = 0.964386\0.024429 1/A^3\40564.773885 mol/m^3 | 34.912 -0.009 -0.015 | | -110.767 0.474 1.020 | H(A) = | -0.009 31.760 0.017 | t(MPa) = | 0.474 -1.386 -1.541 | | -0.016 0.016 31.887 | | 1.020 -1.541 -2.127 | | 1466.8 712.7 680.2 11.2 -8.4 -43.7 | | 712.7 2008.4 1922.0 -119.9 16.0 -9.7 | C(MPa) = | 680.2 1922.0 2098.7 45.9 33.9 -45.4 | | 11.2 -119.9 45.9 1757.7 20.4 9.4 | | -8.4 16.0 33.9 20.4 755.6 -14.6 | | -43.7 -9.7 -45.4 9.4 -14.6 768.3 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 80, min = 41, avg occup. = 59.3 = 65.2%, fluc = 8.90. Re-anchoring rate = 0.001927 /atom/step. KB = 400000, T_md = 35.299537 K, T_real = 35.299537 K Potential energy = -5.93236\-0.06124 eV\-710.6964 K\-5909.1 J/mol Hamiltonian = -6.445370\-0.066540 eV\-772.155279 K\-6420.1 J/mol System pressure = -0.889126\-37.252470 MPa Density = 0.964530\0.024432 1/A^3\40570.837254 mol/m^3 | 34.955 0.003 0.006 | | -111.424 0.293 -0.377 | H(A) = | 0.004 31.757 0.014 | t(MPa) = | 0.293 -0.001 -2.240 | | 0.007 0.013 31.854 | | -0.377 -2.240 -0.332 | | 1066.5 491.8 510.0 74.1 24.7 -25.7 | | 491.8 1986.0 1814.5 -18.5 82.7 -23.7 | C(MPa) = | 510.0 1814.5 1877.1 -17.3 43.6 -22.3 | | 74.1 -18.5 -17.3 1760.7 -40.6 21.8 | | 24.7 82.7 43.6 -40.6 685.3 7.7 | | -25.7 -23.7 -22.3 21.8 7.7 664.1 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 79, min = 42, avg occup. = 59.2 = 65.1%, fluc = 9.00. Re-anchoring rate = 0.001934 /atom/step. saved on "tmp.11" at step 400000, t = 2400.00 ps. KB = 405000, T_md = 36.459803 K, T_real = 36.459803 K Potential energy = -5.93899\-0.06131 eV\-711.4906 K\-5915.7 J/mol Hamiltonian = -6.454550\-0.066634 eV\-773.255085 K\-6429.2 J/mol System pressure = -0.910470\-38.146714 MPa Density = 0.962355\0.024377 1/A^3\40479.347846 mol/m^3 | 35.009 0.015 0.016 | | -113.298 -0.540 -0.926 | H(A) = | 0.018 31.774 -0.030 | t(MPa) = | -0.540 -0.438 3.023 | | 0.018 -0.031 31.825 | | -0.926 3.023 -0.704 | | 1186.1 531.1 579.8 3.7 8.6 20.5 | | 531.1 1911.1 1801.4 -104.0 -10.9 40.8 | C(MPa) = | 579.8 1801.4 1981.8 -32.1 -83.4 -33.5 | | 3.7 -104.0 -32.1 1781.0 12.6 -40.5 | | 8.6 -10.9 -83.4 12.6 656.6 13.2 | | 20.5 40.8 -33.5 -40.5 13.2 669.8 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.150 Mbytes allocated, 91.0 per particle): max = 80, min = 40, avg occup. = 59.0 = 64.8%, fluc = 8.86. Re-anchoring rate = 0.001944 /atom/step. |strain| in (0.9997 0.0197 0.0166) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 405812) | 10.294120 0.004815 0.002096 | H = | 0.005524 9.338666 -0.003451 | => reference state | 0.002383 -0.003582 9.341378 | is divided into 3 x 3 x 3 = 27 bins, of thicknesses (3.431 3.113 3.114) * sqrt(1-2*0.020) >= RLIST = 3.018. saved on "tmp.12" at step 405812, t = 2434.87 ps. KB = 410000, T_md = 35.954650 K, T_real = 35.954650 K Potential energy = -5.92691\-0.06119 eV\-710.0434 K\-5903.7 J/mol Hamiltonian = -6.420808\-0.066286 eV\-769.212744 K\-6395.6 J/mol System pressure = -0.928900\-38.918913 MPa Density = 0.962909\0.024391 1/A^3\40502.648926 mol/m^3 | 35.063 0.013 -0.001 | | -115.005 -0.278 0.468 | H(A) = | 0.016 31.797 0.005 | t(MPa) = | -0.278 -1.052 -0.751 | | -0.001 0.005 31.792 | | 0.468 -0.751 -0.700 | | 1332.2 824.7 800.2 -0.9 -29.4 -29.5 | | 824.7 1950.4 1936.2 100.8 -35.0 5.5 | C(MPa) = | 800.2 1936.2 2189.4 36.3 -59.9 -29.0 | | -0.9 100.8 36.3 1692.8 33.5 86.7 | | -29.4 -35.0 -59.9 33.5 657.7 12.5 | | -29.5 5.5 -29.0 86.7 12.5 638.8 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 80, min = 42, avg occup. = 59.0 = 65.6%, fluc = 8.95. Re-anchoring rate = 0.002113 /atom/step. KB = 415000, T_md = 34.415621 K, T_real = 34.415621 K Potential energy = -5.90804\-0.06099 eV\-707.7831 K\-5884.9 J/mol Hamiltonian = -6.431958\-0.066401 eV\-770.548554 K\-6406.7 J/mol System pressure = -0.885457\-37.098744 MPa Density = 0.962592\0.024383 1/A^3\40489.302776 mol/m^3 | 35.071 -0.001 -0.005 | | -115.229 -0.486 0.348 | H(A) = | -0.001 31.795 0.021 | t(MPa) = | -0.486 1.307 -1.370 | | -0.006 0.020 31.759 | | 0.348 -1.370 2.627 | | 1072.1 493.9 441.2 -108.4 -24.4 77.7 | | 493.9 1904.0 1827.9 -98.2 80.2 57.8 | C(MPa) = | 441.2 1827.9 1945.5 -53.3 -44.7 58.9 | | -108.4 -98.2 -53.3 1765.5 15.5 -35.7 | | -24.4 80.2 -44.7 15.5 656.7 -28.4 | | 77.7 57.8 58.9 -35.7 -28.4 729.0 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 81, min = 41, avg occup. = 59.0 = 65.6%, fluc = 8.89. Re-anchoring rate = 0.002023 /atom/step. KB = 420000, T_md = 35.266742 K, T_real = 35.266742 K Potential energy = -5.91843\-0.06110 eV\-709.0280 K\-5895.2 J/mol Hamiltonian = -6.441334\-0.066498 eV\-771.671859 K\-6416.1 J/mol System pressure = -0.947910\-39.715375 MPa Density = 0.961648\0.024359 1/A^3\40449.610627 mol/m^3 | 35.054 -0.032 0.004 | | -115.759 0.945 0.027 | H(A) = | -0.035 31.823 -0.006 | t(MPa) = | 0.945 -1.931 0.799 | | 0.004 -0.006 31.792 | | 0.027 0.799 -1.456 | | 992.6 708.4 706.3 -79.4 -4.8 -12.9 | | 708.4 1984.6 1769.3 14.0 49.4 91.2 | C(MPa) = | 706.3 1769.3 1892.1 3.3 63.4 58.6 | | -79.4 14.0 3.3 1736.0 -5.6 -73.8 | | -4.8 49.4 63.4 -5.6 701.8 -10.8 | | -12.9 91.2 58.6 -73.8 -10.8 707.2 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 81, min = 41, avg occup. = 58.9 = 65.4%, fluc = 9.00. Re-anchoring rate = 0.001965 /atom/step. KB = 425000, T_md = 36.227592 K, T_real = 36.227592 K Potential energy = -5.92829\-0.06120 eV\-710.2096 K\-5905.0 J/mol Hamiltonian = -6.453329\-0.066622 eV\-773.108759 K\-6428.0 J/mol System pressure = -0.908015\-38.043849 MPa Density = 0.963200\0.024399 1/A^3\40514.861164 mol/m^3 | 35.049 -0.036 0.016 | | -113.878 1.368 -0.808 | H(A) = | -0.039 31.797 -0.008 | t(MPa) = | 1.368 0.209 0.643 | | 0.017 -0.008 31.792 | | -0.808 0.643 -0.463 | | 1193.1 587.5 647.5 67.1 -0.3 43.9 | | 587.5 2042.8 1892.4 34.1 23.1 1.9 | C(MPa) = | 647.5 1892.4 2052.5 49.1 -1.3 49.9 | | 67.1 34.1 49.1 1845.1 -48.4 -10.0 | | -0.3 23.1 -1.3 -48.4 708.5 5.2 | | 43.9 1.9 49.9 -10.0 5.2 727.3 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 81, min = 42, avg occup. = 59.1 = 65.6%, fluc = 9.00. Re-anchoring rate = 0.002079 /atom/step. KB = 430000, T_md = 36.228517 K, T_real = 36.228517 K Potential energy = -5.91793\-0.06109 eV\-708.9678 K\-5894.7 J/mol Hamiltonian = -6.463208\-0.066724 eV\-774.292298 K\-6437.9 J/mol System pressure = -0.917286\-38.432278 MPa Density = 0.959933\0.024316 1/A^3\40377.476574 mol/m^3 | 35.129 -0.003 0.008 | | -117.735 0.289 -0.980 | H(A) = | -0.002 31.769 0.007 | t(MPa) = | 0.289 1.026 -0.102 | | 0.009 0.006 31.779 | | -0.980 -0.102 1.412 | | 1020.3 412.3 552.0 -181.9 -46.9 -108.2 | | 412.3 1927.5 1853.0 -111.6 -9.1 -39.9 | C(MPa) = | 552.0 1853.0 1991.6 -5.2 -69.7 -12.5 | | -181.9 -111.6 -5.2 1739.3 15.0 13.3 | | -46.9 -9.1 -69.7 15.0 669.8 0.8 | | -108.2 -39.9 -12.5 13.3 0.8 690.1 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 81, min = 41, avg occup. = 58.8 = 65.3%, fluc = 8.92. Re-anchoring rate = 0.001999 /atom/step. KB = 435000, T_md = 35.723325 K, T_real = 35.723325 K Potential energy = -5.90007\-0.06091 eV\-706.8287 K\-5876.9 J/mol Hamiltonian = -6.469943\-0.066793 eV\-775.099142 K\-6444.6 J/mol System pressure = -0.988646\-41.422144 MPa Density = 0.958703\0.024285 1/A^3\40325.715498 mol/m^3 | 35.218 0.020 -0.020 | | -120.410 -0.877 0.308 | H(A) = | 0.023 31.769 0.005 | t(MPa) = | -0.877 -1.725 -0.138 | | -0.022 0.005 31.791 | | 0.308 -0.138 -2.132 | | 1193.8 603.4 589.2 -16.9 -17.3 -29.0 | | 603.4 1958.3 1811.9 -45.9 -2.0 25.6 | C(MPa) = | 589.2 1811.9 1981.0 -33.0 29.4 54.6 | | -16.9 -45.9 -33.0 1775.8 -14.2 -14.7 | | -17.3 -2.0 29.4 -14.2 706.9 4.4 | | -29.0 25.6 54.6 -14.7 4.4 675.5 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 80, min = 40, avg occup. = 58.7 = 65.2%, fluc = 8.73. Re-anchoring rate = 0.002022 /atom/step. KB = 440000, T_md = 35.401712 K, T_real = 35.401712 K Potential energy = -5.88499\-0.06075 eV\-705.0219 K\-5861.9 J/mol Hamiltonian = -6.478393\-0.066881 eV\-776.111507 K\-6453.0 J/mol System pressure = -0.952998\-39.928537 MPa Density = 0.957969\0.024266 1/A^3\40294.825923 mol/m^3 | 35.301 0.013 -0.035 | | -121.058 -0.986 1.179 | H(A) = | 0.015 31.736 -0.001 | t(MPa) = | -0.986 0.515 0.233 | | -0.038 -0.001 31.759 | | 1.179 0.233 0.757 | | 672.7 656.8 699.0 30.0 37.5 4.6 | | 656.8 2011.3 1948.6 -24.6 -13.2 8.1 | C(MPa) = | 699.0 1948.6 1892.8 64.5 -59.0 3.1 | | 30.0 -24.6 64.5 1768.5 -34.6 -3.9 | | 37.5 -13.2 -59.0 -34.6 641.5 9.2 | | 4.6 8.1 3.1 -3.9 9.2 614.9 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 80, min = 42, avg occup. = 58.4 = 64.9%, fluc = 8.82. Re-anchoring rate = 0.002235 /atom/step. KB = 445000, T_md = 36.025452 K, T_real = 36.025452 K Potential energy = -5.87886\-0.06069 eV\-704.2870 K\-5855.8 J/mol Hamiltonian = -6.484703\-0.066946 eV\-776.867365 K\-6459.3 J/mol System pressure = -0.991098\-41.524855 MPa Density = 0.955151\0.024195 1/A^3\40176.329983 mol/m^3 | 35.396 -0.013 -0.016 | | -123.708 0.701 0.303 | H(A) = | -0.013 31.728 0.007 | t(MPa) = | 0.701 -0.362 0.101 | | -0.018 0.006 31.753 | | 0.303 0.101 -0.505 | | 624.6 399.1 342.1 -107.7 9.2 4.0 | | 399.1 1716.1 1662.3 -72.4 25.4 13.0 | C(MPa) = | 342.1 1662.3 1838.1 0.0 25.5 3.3 | | -107.7 -72.4 0.0 1812.8 8.5 32.8 | | 9.2 25.4 25.5 8.5 532.2 -19.9 | | 4.0 13.0 3.3 32.8 -19.9 590.4 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 77, min = 41, avg occup. = 57.8 = 64.3%, fluc = 8.75. Re-anchoring rate = 0.002443 /atom/step. KB = 450000, T_md = 36.028386 K, T_real = 36.028386 K Potential energy = -5.86481\-0.06055 eV\-702.6038 K\-5841.8 J/mol Hamiltonian = -6.490477\-0.067005 eV\-777.559155 K\-6465.0 J/mol System pressure = -1.012768\-42.432778 MPa Density = 0.954125\0.024169 1/A^3\40133.169303 mol/m^3 | 35.490 -0.018 0.006 | | -125.082 0.429 -0.257 | H(A) = | -0.019 31.719 0.006 | t(MPa) = | 0.429 -1.066 -0.585 | | 0.008 0.005 31.742 | | -0.257 -0.585 -1.151 | | 281.7 621.0 737.4 184.9 -67.6 61.8 | | 621.0 1770.7 1825.1 0.7 9.0 38.9 | C(MPa) = | 737.4 1825.1 1809.5 -73.7 -17.2 42.1 | | 184.9 0.7 -73.7 1764.2 52.5 -85.0 | | -67.6 9.0 -17.2 52.5 553.4 36.6 | | 61.8 38.9 42.1 -85.0 36.6 542.9 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 81, min = 40, avg occup. = 57.7 = 64.1%, fluc = 8.72. Re-anchoring rate = 0.002481 /atom/step. saved on "tmp.13" at step 450000, t = 2700.00 ps. KB = 455000, T_md = 34.076349 K, T_real = 34.076349 K Potential energy = -5.82601\-0.06015 eV\-697.9565 K\-5803.2 J/mol Hamiltonian = -6.497530\-0.067078 eV\-778.404083 K\-6472.0 J/mol System pressure = -1.006672\-42.177387 MPa Density = 0.952413\0.024125 1/A^3\40061.136628 mol/m^3 | 35.582 -0.010 0.017 | | -125.100 0.106 -0.587 | H(A) = | -0.010 31.700 -0.007 | t(MPa) = | 0.106 -0.470 0.706 | | 0.020 -0.007 31.718 | | -0.587 0.706 -0.963 | | 690.2 564.4 428.0 -143.2 -15.1 -85.5 | | 564.4 1830.2 1920.2 -1.3 -68.9 -18.3 | C(MPa) = | 428.0 1920.2 1977.1 -18.3 -42.0 -15.4 | | -143.2 -1.3 -18.3 1826.5 -25.1 -101.3 | | -15.1 -68.9 -42.0 -25.1 560.8 15.6 | | -85.5 -18.3 -15.4 -101.3 15.6 472.5 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 79, min = 40, avg occup. = 57.5 = 63.9%, fluc = 8.85. Re-anchoring rate = 0.002597 /atom/step. KB = 460000, T_md = 36.765546 K, T_real = 36.765546 K Potential energy = -5.84505\-0.06034 eV\-700.2375 K\-5822.1 J/mol Hamiltonian = -6.503172\-0.067136 eV\-779.079985 K\-6477.7 J/mol System pressure = -1.042886\-43.694665 MPa Density = 0.949619\0.024055 1/A^3\39943.610354 mol/m^3 | 35.687 0.001 0.011 | | -129.216 0.234 -0.367 | H(A) = | 0.002 31.703 -0.003 | t(MPa) = | 0.234 -0.711 -0.531 | | 0.013 -0.004 31.702 | | -0.367 -0.531 -1.157 | | 68.8 836.1 882.5 259.5 97.0 29.9 | | 836.1 1403.2 1365.5 -211.1 4.5 30.2 | C(MPa) = | 882.5 1365.5 1300.4 -161.3 -68.6 14.0 | | 259.5 -211.1 -161.3 1638.9 -39.4 -3.7 | | 97.0 4.5 -68.6 -39.4 478.7 -36.6 | | 29.9 30.2 14.0 -3.7 -36.6 520.9 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 77, min = 40, avg occup. = 57.2 = 63.5%, fluc = 8.76. Re-anchoring rate = 0.002499 /atom/step. |strain| in (0.9999 -0.0085 -0.0079) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 460669) | 10.497956 0.003046 0.000388 | H = | 0.003692 9.312934 -0.000821 | => reference state | 0.000559 -0.001005 9.307628 | is divided into 3 x 3 x 3 = 27 bins, of thicknesses (3.499 3.104 3.103) * sqrt(1-2*0.020) >= RLIST = 3.018. saved on "tmp.14" at step 460669, t = 2764.01 ps. KB = 465000, T_md = 37.248913 K, T_real = 37.248913 K Potential energy = -5.83641\-0.06025 eV\-699.2018 K\-5813.5 J/mol Hamiltonian = -6.462907\-0.066721 eV\-774.256318 K\-6437.6 J/mol System pressure = -1.029005\-43.113065 MPa Density = 0.950011\0.024065 1/A^3\39960.130738 mol/m^3 | 35.791 0.015 -0.007 | | -115.340 0.893 -2.560 | H(A) = | 0.017 31.689 -0.006 | t(MPa) = | 0.893 -8.108 -5.100 | | -0.008 -0.007 31.668 | | -2.560 -5.100 -5.891 | | -12657.8 8130.3 5481.8 9048.9 2002.6 -1514.8 | | 8130.3 -3433.9 -1421.8 -6499.7 -629.8 773.4 | C(MPa) = | 5481.8 -1421.8 -264.0 -3860.0 -512.6 545.4 | | 9048.9 -6499.7 -3860.0 -6895.8 -723.6 952.1 | | 2002.6 -629.8 -512.6 -723.6 -175.6 271.4 | | -1514.8 773.4 545.4 952.1 271.4 155.5 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 81, min = 41, avg occup. = 57.7 = 64.1%, fluc = 8.89. Re-anchoring rate = 0.002794 /atom/step. KB = 470000, T_md = 36.587001 K, T_real = 36.587001 K Potential energy = -5.85882\-0.06048 eV\-701.8869 K\-5835.8 J/mol Hamiltonian = -6.520659\-0.067317 eV\-781.174911 K\-6495.1 J/mol System pressure = -1.076584\-45.106527 MPa Density = 0.951762\0.024109 1/A^3\40033.754751 mol/m^3 | 35.954 0.022 -0.025 | | -87.157 -0.083 0.639 | H(A) = | 0.026 31.590 -0.111 | t(MPa) = | -0.083 -26.146 -43.946 | | -0.028 -0.112 31.585 | | 0.639 -43.946 -22.016 | | 1429.0 499.4 629.6 269.7 38.6 50.8 | | 499.4 1583.2 1724.1 -972.4 -6.8 103.9 | C(MPa) = | 629.6 1724.1 1466.0 -247.5 89.2 -130.0 | | 269.7 -972.4 -247.5 506.4 59.8 47.2 | | 38.6 -6.8 89.2 59.8 614.4 189.0 | | 50.8 103.9 -130.0 47.2 189.0 416.2 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 33, min = 31, avg occup. = 32.0 = 58.2%, fluc = 0.27. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 80, min = 41, avg occup. = 58.9 = 65.4%, fluc = 9.03. Re-anchoring rate = 0.002678 /atom/step. KB = 475000, T_md = 37.152292 K, T_real = 37.152292 K Potential energy = -5.88095\-0.06071 eV\-704.5378 K\-5857.9 J/mol Hamiltonian = -6.563738\-0.067762 eV\-786.335791 K\-6538.0 J/mol System pressure = -1.073748\-44.987737 MPa Density = 0.953560\0.024154 1/A^3\40109.372177 mol/m^3 | 36.122 0.021 -0.023 | | -92.325 -0.488 0.631 | H(A) = | 0.025 31.479 -0.285 | t(MPa) = | -0.488 -22.595 -32.181 | | -0.025 -0.286 31.487 | | 0.631 -32.181 -20.043 | | 1134.3 643.1 857.0 382.4 33.9 -68.0 | | 643.1 1649.0 1424.1 -770.9 61.5 177.6 | C(MPa) = | 857.0 1424.1 1423.7 -802.9 116.4 34.2 | | 382.4 -770.9 -802.9 418.2 97.2 27.1 | | 33.9 61.5 116.4 97.2 485.5 92.8 | | -68.0 177.6 34.2 27.1 92.8 387.9 | Bin-particle list (0.003 Mbytes allocated, 55.0 per bin): max = 33, min = 31, avg occup. = 32.0 = 58.2%, fluc = 0.38. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 80, min = 42, avg occup. = 58.9 = 65.4%, fluc = 9.03. Re-anchoring rate = 0.002276 /atom/step. |strain| in (0.0328 0.7221 0.6910) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 475226) | 10.637063 0.005915 -0.006252 | H = | 0.006867 9.227391 -0.108112 | => reference state | -0.006886 -0.108348 9.232012 | is divided into 3 x 2 x 2 = 12 bins, of thicknesses (3.546 4.613 4.615) * sqrt(1-2*0.020) >= RLIST = 3.018. saved on "tmp.15" at step 475226, t = 2851.36 ps. KB = 480000, T_md = 36.837829 K, T_real = 36.837829 K Potential energy = -5.88191\-0.06072 eV\-704.6528 K\-5858.8 J/mol Hamiltonian = -6.548372\-0.067603 eV\-784.494970 K\-6522.7 J/mol System pressure = -1.028043\-43.072779 MPa Density = 0.954750\0.024185 1/A^3\40159.436204 mol/m^3 | 36.300 0.018 -0.021 | | -97.799 -1.075 0.362 | H(A) = | 0.021 31.376 -0.432 | t(MPa) = | -1.075 -15.686 -22.943 | | -0.023 -0.433 31.390 | | 0.362 -22.943 -15.733 | | 1455.3 733.9 663.9 369.3 17.0 25.0 | | 733.9 1743.4 1325.1 -543.0 33.8 -15.9 | C(MPa) = | 663.9 1325.1 1598.7 -590.1 -146.7 50.6 | | 369.3 -543.0 -590.1 655.1 -27.6 32.2 | | 17.0 33.8 -146.7 -27.6 372.8 47.2 | | 25.0 -15.9 50.6 32.2 47.2 423.7 | Bin-particle list (0.002 Mbytes allocated, 106.0 per bin): max = 72, min = 72, avg occup. = 72.0 = 67.9%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 79, min = 40, avg occup. = 59.0 = 65.6%, fluc = 9.29. Re-anchoring rate = 0.002234 /atom/step. KB = 485000, T_md = 36.247860 K, T_real = 36.247860 K Potential energy = -5.86907\-0.06059 eV\-703.1145 K\-5846.1 J/mol Hamiltonian = -6.573351\-0.067861 eV\-787.487487 K\-6547.6 J/mol System pressure = -0.985119\-41.274339 MPa Density = 0.954457\0.024177 1/A^3\40147.116376 mol/m^3 | 36.488 0.014 -0.018 | | -102.570 -0.363 0.503 | H(A) = | 0.016 31.288 -0.553 | t(MPa) = | -0.363 -10.594 -13.722 | | -0.020 -0.554 31.302 | | 0.503 -13.722 -10.659 | | 1349.5 750.8 795.6 262.7 52.8 -32.2 | | 750.8 2028.8 1621.0 -411.9 117.7 26.0 | C(MPa) = | 795.6 1621.0 1886.1 -488.5 -66.8 -96.0 | | 262.7 -411.9 -488.5 1023.6 92.3 -48.8 | | 52.8 117.7 -66.8 92.3 415.5 -29.8 | | -32.2 26.0 -96.0 -48.8 -29.8 269.4 | Bin-particle list (0.002 Mbytes allocated, 106.0 per bin): max = 72, min = 72, avg occup. = 72.0 = 67.9%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 79, min = 41, avg occup. = 58.9 = 65.4%, fluc = 9.54. Re-anchoring rate = 0.002210 /atom/step. KB = 490000, T_md = 34.873974 K, T_real = 34.873974 K Potential energy = -5.83768\-0.06027 eV\-699.3536 K\-5814.8 J/mol Hamiltonian = -6.591268\-0.068046 eV\-789.633936 K\-6565.4 J/mol System pressure = -0.974714\-40.838386 MPa Density = 0.952601\0.024130 1/A^3\40069.045788 mol/m^3 | 36.696 0.013 -0.016 | | -108.916 0.127 0.175 | H(A) = | 0.015 31.218 -0.637 | t(MPa) = | 0.127 -6.784 -7.388 | | -0.018 -0.638 31.234 | | 0.175 -7.388 -6.815 | | 1060.0 511.5 720.6 343.0 73.8 -69.1 | | 511.5 1996.1 1695.4 -244.3 -42.8 -53.2 | C(MPa) = | 720.6 1695.4 2206.8 -180.1 134.4 1.3 | | 343.0 -244.3 -180.1 1439.5 -18.7 -30.9 | | 73.8 -42.8 134.4 -18.7 438.9 84.7 | | -69.1 -53.2 1.3 -30.9 84.7 483.8 | Bin-particle list (0.002 Mbytes allocated, 106.0 per bin): max = 72, min = 72, avg occup. = 72.0 = 67.9%, fluc = 0.00. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 79, min = 40, avg occup. = 58.8 = 65.3%, fluc = 9.44. Re-anchoring rate = 0.002291 /atom/step. |strain| in (0.9997 -0.0157 0.0159) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 492992) | 10.847656 0.003453 -0.003732 | H = | 0.003986 9.151792 -0.201830 | => reference state | -0.003869 -0.202010 9.155799 | is divided into 3 x 2 x 2 = 12 bins, of thicknesses (3.616 4.573 4.575) * sqrt(1-2*0.020) >= RLIST = 3.018. saved on "tmp.16" at step 492992, t = 2957.95 ps. KB = 495000, T_md = 36.539007 K, T_real = 36.539007 K Potential energy = -5.83876\-0.06028 eV\-699.4838 K\-5815.9 J/mol Hamiltonian = -6.539291\-0.067509 eV\-783.407018 K\-6513.6 J/mol System pressure = -0.987773\-41.385532 MPa Density = 0.949944\0.024063 1/A^3\39957.286937 mol/m^3 | 36.913 0.012 -0.013 | | -114.789 -0.548 0.369 | H(A) = | 0.014 31.166 -0.684 | t(MPa) = | -0.548 -5.026 -3.517 | | -0.014 -0.685 31.181 | | 0.369 -3.517 -4.341 | | 276.0 350.3 604.0 136.8 -21.1 -12.8 | | 350.3 1934.7 1661.6 14.2 35.5 4.3 | C(MPa) = | 604.0 1661.6 1919.4 -85.5 129.7 169.1 | | 136.8 14.2 -85.5 1335.2 63.2 99.5 | | -21.1 35.5 129.7 63.2 252.1 109.2 | | -12.8 4.3 169.1 99.5 109.2 349.2 | Bin-particle list (0.002 Mbytes allocated, 106.0 per bin): max = 73, min = 71, avg occup. = 72.0 = 67.9%, fluc = 0.41. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 79, min = 40, avg occup. = 58.3 = 64.8%, fluc = 9.36. Re-anchoring rate = 0.002342 /atom/step. KB = 500000, T_md = 36.036223 K, T_real = 36.036223 K Potential energy = -5.81215\-0.06000 eV\-696.2955 K\-5789.4 J/mol Hamiltonian = -6.550152\-0.067621 eV\-784.708202 K\-6524.5 J/mol System pressure = -0.999912\-41.894129 MPa Density = 0.947468\0.024000 1/A^3\39853.137897 mol/m^3 | 37.121 0.008 -0.010 | | -115.047 2.548 2.679 | H(A) = | 0.009 31.120 -0.721 | t(MPa) = | 2.548 -4.989 -5.130 | | -0.010 -0.721 31.142 | | 2.679 -5.130 -5.646 | | -1087.0 2164.3 2258.7 1570.8 -935.1 -1467.4 | | 2164.3 1094.9 1091.2 -1079.2 613.8 1094.4 | C(MPa) = | 2258.7 1091.2 1152.5 -1062.7 772.6 984.2 | | 1570.8 -1079.2 -1062.7 365.5 776.9 1313.3 | | -935.1 613.8 772.6 776.9 -479.8 -1120.6 | | -1467.4 1094.4 984.2 1313.3 -1120.6 -1727.9 | Bin-particle list (0.002 Mbytes allocated, 106.0 per bin): max = 74, min = 70, avg occup. = 72.0 = 67.9%, fluc = 1.08. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 77, min = 40, avg occup. = 57.3 = 63.7%, fluc = 9.01. Re-anchoring rate = 0.002539 /atom/step. saved on "tmp.17" at step 500000, t = 3000.00 ps. KB = 505000, T_md = 37.328159 K, T_real = 37.328159 K Potential energy = -5.83030\-0.06019 eV\-698.4700 K\-5807.4 J/mol Hamiltonian = -6.573298\-0.067860 eV\-787.481123 K\-6547.5 J/mol System pressure = -1.053676\-44.146746 MPa Density = 0.946123\0.023966 1/A^3\39796.549578 mol/m^3 | 37.291 0.056 0.046 | | -130.470 17.069 18.113 | H(A) = | 0.068 31.083 -0.766 | t(MPa) = | 17.069 -0.690 -2.840 | | 0.058 -0.767 31.099 | | 18.113 -2.840 -1.280 | | -3642.3 1897.9 1601.7 1148.8 139.5 1543.4 | | 1897.9 1712.4 1461.4 -391.0 -78.9 -313.7 | C(MPa) = | 1601.7 1461.4 1840.5 -548.3 235.0 -343.6 | | 1148.8 -391.0 -548.3 1148.5 98.7 -317.9 | | 139.5 -78.9 235.0 98.7 284.4 33.3 | | 1543.4 -313.7 -343.6 -317.9 33.3 -163.2 | Bin-particle list (0.002 Mbytes allocated, 106.0 per bin): max = 74, min = 70, avg occup. = 72.0 = 67.9%, fluc = 1.22. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 77, min = 39, avg occup. = 57.4 = 63.8%, fluc = 9.23. Re-anchoring rate = 0.002632 /atom/step. KB = 510000, T_md = 35.796180 K, T_real = 35.796180 K Potential energy = -5.81428\-0.06002 eV\-696.5510 K\-5791.5 J/mol Hamiltonian = -6.592474\-0.068058 eV\-789.778372 K\-6566.6 J/mol System pressure = -1.118872\-46.878316 MPa Density = 0.945830\0.023959 1/A^3\39784.260775 mol/m^3 | 37.346 0.166 0.156 | | -136.725 14.762 14.483 | H(A) = | 0.204 31.076 -0.784 | t(MPa) = | 14.762 -2.019 -1.960 | | 0.194 -0.785 31.092 | | 14.483 -1.960 -1.891 | | 677.1 335.5 311.2 10.1 71.9 121.4 | | 335.5 2010.8 1691.1 -157.4 71.3 312.0 | C(MPa) = | 311.2 1691.1 2232.0 -57.5 273.3 13.4 | | 10.1 -157.4 -57.5 1413.2 89.3 120.1 | | 71.9 71.3 273.3 89.3 313.3 36.0 | | 121.4 312.0 13.4 120.1 36.0 398.6 | Bin-particle list (0.002 Mbytes allocated, 106.0 per bin): max = 74, min = 69, avg occup. = 72.0 = 67.9%, fluc = 1.63. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 79, min = 40, avg occup. = 57.3 = 63.7%, fluc = 9.24. Re-anchoring rate = 0.002584 /atom/step. |strain| in (0.8988 0.2984 0.3211) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 512777) | 10.980059 0.081975 0.078955 | H = | 0.100570 9.122786 -0.236671 | => reference state | 0.097589 -0.236818 9.127451 | is divided into 3 x 2 x 2 = 12 bins, of thicknesses (3.659 4.556 4.559) * sqrt(1-2*0.020) >= RLIST = 3.018. saved on "tmp.18" at step 512777, t = 3076.66 ps. KB = 515000, T_md = 36.013986 K, T_real = 36.013986 K Potential energy = -5.81864\-0.06007 eV\-697.0725 K\-5795.8 J/mol Hamiltonian = -6.572506\-0.067852 eV\-787.386196 K\-6546.7 J/mol System pressure = -1.129899\-47.340330 MPa Density = 0.945902\0.023960 1/A^3\39787.283412 mol/m^3 | 37.385 0.273 0.262 | | -138.636 12.071 11.936 | H(A) = | 0.335 31.063 -0.804 | t(MPa) = | 12.071 -1.918 -2.715 | | 0.324 -0.805 31.079 | | 11.936 -2.715 -1.467 | | 914.7 556.0 435.2 94.3 -34.1 33.6 | | 556.0 2076.1 2073.4 -124.2 -25.3 224.1 | C(MPa) = | 435.2 2073.4 1998.2 7.7 199.5 -43.1 | | 94.3 -124.2 7.7 1291.0 240.8 244.5 | | -34.1 -25.3 199.5 240.8 295.0 -92.6 | | 33.6 224.1 -43.1 244.5 -92.6 348.8 | Bin-particle list (0.002 Mbytes allocated, 106.0 per bin): max = 74, min = 70, avg occup. = 72.0 = 67.9%, fluc = 1.00. Particle-particle list (0.147 Mbytes allocated, 89.0 per particle): max = 76, min = 39, avg occup. = 57.4 = 64.5%, fluc = 9.47. Re-anchoring rate = 0.002489 /atom/step. KB = 520000, T_md = 37.758653 K, T_real = 37.758653 K Potential energy = -5.84013\-0.06029 eV\-699.6473 K\-5817.2 J/mol Hamiltonian = -6.587916\-0.068011 eV\-789.232367 K\-6562.1 J/mol System pressure = -1.123862\-47.087401 MPa Density = 0.945993\0.023963 1/A^3\39791.096400 mol/m^3 | 37.425 0.373 0.359 | | -138.913 9.026 8.910 | H(A) = | 0.457 31.046 -0.829 | t(MPa) = | 9.026 -1.212 -2.142 | | 0.442 -0.830 31.064 | | 8.910 -2.142 -1.137 | | 155.3 298.0 252.8 296.5 -56.4 -135.7 | | 298.0 1823.1 1493.7 -138.4 -30.2 277.8 | C(MPa) = | 252.8 1493.7 1897.9 -77.5 189.1 -11.5 | | 296.5 -138.4 -77.5 1194.8 207.2 312.6 | | -56.4 -30.2 189.1 207.2 376.2 -93.1 | | -135.7 277.8 -11.5 312.6 -93.1 291.2 | Bin-particle list (0.002 Mbytes allocated, 106.0 per bin): max = 74, min = 71, avg occup. = 72.0 = 67.9%, fluc = 0.91. Particle-particle list (0.147 Mbytes allocated, 89.0 per particle): max = 77, min = 39, avg occup. = 57.5 = 64.6%, fluc = 9.41. Re-anchoring rate = 0.002466 /atom/step. KB = 525000, T_md = 35.956558 K, T_real = 35.956558 K Potential energy = -5.85327\-0.06043 eV\-701.2213 K\-5830.3 J/mol Hamiltonian = -6.647841\-0.068630 eV\-796.411313 K\-6621.8 J/mol System pressure = -1.185840\-49.684112 MPa Density = 0.948300\0.024021 1/A^3\39888.158719 mol/m^3 | 37.507 0.467 0.455 | | -94.096 28.366 29.247 | H(A) = | 0.571 31.005 -0.890 | t(MPa) = | 28.366 -26.633 -37.253 | | 0.559 -0.890 31.022 | | 29.247 -37.253 -28.323 | | -70478.9 55338.9 56878.5 65641.7 -39207.9 -40420.2 | | 55338.9 -40327.4 -42109.0 -51002.3 30484.4 31961.8 | C(MPa) = | 56878.5 -42109.0 -42639.7 -52217.9 31537.9 32373.0 | | 65641.7 -51002.3 -52217.9 -59484.2 36634.2 37938.8 | | -39207.9 30484.4 31537.9 36634.2 -21465.8 -22723.2 | | -40420.2 31961.8 32373.0 37938.8 -22723.2 -23197.5 | Bin-particle list (0.002 Mbytes allocated, 106.0 per bin): max = 77, min = 67, avg occup. = 72.0 = 67.9%, fluc = 3.34. Particle-particle list (0.147 Mbytes allocated, 89.0 per particle): max = 81, min = 41, avg occup. = 58.2 = 65.4%, fluc = 9.04. Re-anchoring rate = 0.002518 /atom/step. |strain| in (0.2885 -0.6748 -0.6793) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 528691) | 11.076427 0.172257 0.169573 | H = | 0.208705 9.062507 -0.315698 | => reference state | 0.206062 -0.315716 9.065896 | is divided into 3 x 2 x 2 = 12 bins, of thicknesses (3.687 4.521 4.522) * sqrt(1-2*0.020) >= RLIST = 3.018. saved on "tmp.19" at step 528691, t = 3172.15 ps. KB = 530000, T_md = 36.949601 K, T_real = 36.949601 K Potential energy = -5.90471\-0.06096 eV\-707.3848 K\-5881.6 J/mol Hamiltonian = -6.676685\-0.068928 eV\-799.866804 K\-6650.5 J/mol System pressure = -1.246590\-52.229433 MPa Density = 0.952344\0.024124 1/A^3\40058.229241 mol/m^3 | 37.674 0.564 0.555 | | -85.240 31.497 32.365 | H(A) = | 0.685 30.888 -1.039 | t(MPa) = | 31.497 -35.645 -42.354 | | 0.675 -1.040 30.900 | | 32.365 -42.354 -35.803 | | 919.4 570.8 781.8 309.5 73.4 221.6 | | 570.8 1573.2 789.8 -517.9 63.4 417.2 | C(MPa) = | 781.8 789.8 1427.4 -793.6 593.3 106.3 | | 309.5 -517.9 -793.6 686.7 428.0 263.2 | | 73.4 63.4 593.3 428.0 395.8 66.6 | | 221.6 417.2 106.3 263.2 66.6 508.4 | Bin-particle list (0.002 Mbytes allocated, 106.0 per bin): max = 77, min = 67, avg occup. = 72.0 = 67.9%, fluc = 3.74. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 80, min = 40, avg occup. = 58.3 = 64.8%, fluc = 9.14. Re-anchoring rate = 0.002172 /atom/step. KB = 535000, T_md = 35.972169 K, T_real = 35.972169 K Potential energy = -5.92011\-0.06112 eV\-709.2287 K\-5896.9 J/mol Hamiltonian = -6.732779\-0.069507 eV\-806.586954 K\-6706.4 J/mol System pressure = -1.216946\-50.987384 MPa Density = 0.956275\0.024223 1/A^3\40223.591163 mol/m^3 | 37.845 0.656 0.647 | | -90.018 27.122 27.402 | H(A) = | 0.791 30.760 -1.181 | t(MPa) = | 27.122 -31.656 -33.644 | | 0.782 -1.181 30.775 | | 27.402 -33.644 -31.288 | | 1171.6 509.2 515.8 50.7 262.3 202.6 | | 509.2 1578.0 931.6 -628.2 65.8 646.1 | C(MPa) = | 515.8 931.6 1661.9 -541.8 445.3 150.0 | | 50.7 -628.2 -541.8 918.8 174.6 347.7 | | 262.3 65.8 445.3 174.6 590.6 60.8 | | 202.6 646.1 150.0 347.7 60.8 394.4 | Bin-particle list (0.002 Mbytes allocated, 106.0 per bin): max = 79, min = 64, avg occup. = 72.0 = 67.9%, fluc = 4.74. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 84, min = 41, avg occup. = 59.1 = 65.7%, fluc = 9.20. Re-anchoring rate = 0.002043 /atom/step. |strain| in (0.1571 -0.6987 -0.6980) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 539874) | 11.194318 0.229370 0.227424 | H = | 0.274880 8.983175 -0.398657 | => reference state | 0.273117 -0.398614 8.986879 | is divided into 3 x 2 x 2 = 12 bins, of thicknesses (3.723 4.474 4.476) * sqrt(1-2*0.020) >= RLIST = 3.018. saved on "tmp.20" at step 539874, t = 3239.24 ps. KB = 540000, T_md = 36.882037 K, T_real = 36.882037 K Potential energy = -5.94849\-0.06141 eV\-712.6295 K\-5925.2 J/mol Hamiltonian = -6.730754\-0.069486 eV\-806.344309 K\-6704.4 J/mol System pressure = -1.158811\-48.551676 MPa Density = 0.959239\0.024298 1/A^3\40348.253835 mol/m^3 | 38.026 0.742 0.735 | | -94.869 22.649 22.899 | H(A) = | 0.891 30.641 -1.306 | t(MPa) = | 22.649 -25.223 -25.418 | | 0.884 -1.306 30.654 | | 22.899 -25.418 -25.562 | | 1218.2 827.5 774.5 329.1 94.7 80.5 | | 827.5 1802.9 1174.6 -680.2 211.7 499.0 | C(MPa) = | 774.5 1174.6 1644.9 -816.8 689.7 168.4 | | 329.1 -680.2 -816.8 563.4 495.9 343.1 | | 94.7 211.7 689.7 495.9 419.8 -25.8 | | 80.5 499.0 168.4 343.1 -25.8 542.1 | Bin-particle list (0.002 Mbytes allocated, 106.0 per bin): max = 79, min = 64, avg occup. = 72.0 = 67.9%, fluc = 4.34. Particle-particle list (0.148 Mbytes allocated, 90.0 per particle): max = 74, min = 39, avg occup. = 57.0 = 63.3%, fluc = 9.03. Re-anchoring rate = 0.001985 /atom/step. end time = Fri Apr 2 18:02:08 EST 1999