start time = Tue Mar 30 20:45:00 EST 1999 Program "/usr/people/liju99/N/n" starts (pid = 58409). Reading in instructions ... ** Warning: avg. period small compared with MAXKB. Instructions read complete. Initial config. is structurally perfect fcc crystal. Number of particles in this simulation = 6912. There is a nontrivial H schedule, with | 68.880000 0.000000 0.000000 | Initial H = | 0.000000 68.880000 0.000000 | A, nc = (12 12 12) | 0.000000 0.000000 68.880000 | Initial reduced density = 0.834979 = 35121.6 mol/m^3. Simulation will be carried out in NTH mode using the LJ6_12 pair-potential. Initial real temperature = 35.94 K MAXKB = 200000 KSTART = 190000 KW_LP = 10000 ISEED = 922844700 delta = 5.00 ns tau = 40.00 ps wallmass = 332275.78 Argon mass Across the entire simulation, no dynamical quantities are conserved because the temperature coupling is turned on. After KSTART = 190000, there are no conserved dynamical quantities because there are still activities in H. ************************ 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. => ".config" (every 100000 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) | 20.229075 0.000000 0.000000 | H = | 0.000000 20.229075 0.000000 | => reference state | 0.000000 0.000000 20.229075 | is divided into 6 x 6 x 6 = 216 bins, of thicknesses (3.372 3.372 3.372) * sqrt(1-2*0.020) >= RLIST = 3.018. Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 53, min = 33, avg occup. = 43.0 = 53.1%, fluc = 6.68. GRCUT = 15.000 A GRMESH = 200 GRACCU = 0.10% kw_gr = 52 nc = [12 12 12] (structure factor) Simulation starts ... KB = 10000, T_md = 37.130906 K, T_real = 37.130906 K Potential energy = -5.21048\-0.05379 eV\-624.2149 K\-5190.0 J/mol Hamiltonian = -4.745631\-0.048992 eV\-568.526636 K\-4727.0 J/mol System pressure = -2.936066\-123.014791 MPa Density = 0.833236\0.021107 1/A^3\35048.229826 mol/m^3 | 68.904 0.000 0.000 | | -123.017 0.098 -0.080 | H(A) = | 0.000 68.904 0.000 | t(MPa) = | 0.098 -123.011 0.049 | | 0.000 0.000 68.904 | | -0.080 0.049 -123.016 | | -3655.6 -3815.2 -3527.5 -224.7 -25.8 190.9 | | -3815.2 -3662.0 -3576.2 -216.5 -8.2 229.3 | C(MPa) = | -3527.5 -3576.2 -3316.6 -197.7 -56.2 148.1 | | -224.7 -216.5 -197.7 258.0 8.2 23.6 | | -25.8 -8.2 -56.2 8.2 261.7 -12.4 | | 190.9 229.3 148.1 23.6 -12.4 247.0 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 67, min = 32, avg occup. = 46.4 = 57.2%, fluc = 7.57. Re-anchoring rate = 0.004525 /atom/step. KB = 20000, T_md = 37.012218 K, T_real = 37.012218 K Potential energy = -5.21410\-0.05383 eV\-624.6490 K\-5193.7 J/mol Hamiltonian = -4.750740\-0.049045 eV\-569.138686 K\-4732.1 J/mol System pressure = -3.016323\-126.377383 MPa Density = 0.831498\0.021062 1/A^3\34975.111150 mol/m^3 | 68.952 0.000 0.000 | | -126.601 0.135 -0.033 | H(A) = | 0.000 68.952 0.000 | t(MPa) = | 0.135 -126.215 0.083 | | 0.000 0.000 68.952 | | -0.033 0.083 -126.316 | | 22.2 -60.9 19.9 -50.9 26.5 -43.0 | | -60.9 -50.5 -80.9 -11.7 -38.9 -5.7 | C(MPa) = | 19.9 -80.9 38.4 -60.7 26.9 17.1 | | -50.9 -11.7 -60.7 267.3 -30.0 50.1 | | 26.5 -38.9 26.9 -30.0 245.8 67.1 | | -43.0 -5.7 17.1 50.1 67.1 167.2 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 69, min = 31, avg occup. = 46.1 = 57.0%, fluc = 7.54. Re-anchoring rate = 0.004483 /atom/step. KB = 30000, T_md = 35.927573 K, T_real = 35.927573 K Potential energy = -5.19629\-0.05364 eV\-622.5156 K\-5175.9 J/mol Hamiltonian = -4.746511\-0.049001 eV\-568.632031 K\-4727.9 J/mol System pressure = -3.054580\-127.980277 MPa Density = 0.829764\0.021019 1/A^3\34902.195723 mol/m^3 | 69.000 0.000 0.000 | | -128.105 -0.089 0.076 | H(A) = | 0.000 69.000 0.000 | t(MPa) = | -0.089 -127.902 -0.059 | | 0.000 0.000 69.000 | | 0.076 -0.059 -127.934 | | 46.3 -18.9 -21.6 -16.7 30.5 -21.3 | | -18.9 2.2 28.5 81.3 -30.1 -16.7 | C(MPa) = | -21.6 28.5 -24.6 88.9 79.3 1.9 | | -16.7 81.3 88.9 175.3 25.8 3.9 | | 30.5 -30.1 79.3 25.8 219.2 29.7 | | -21.3 -16.7 1.9 3.9 29.7 170.1 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 66, min = 31, avg occup. = 46.0 = 56.8%, fluc = 7.48. Re-anchoring rate = 0.004431 /atom/step. KB = 40000, T_md = 36.412431 K, T_real = 36.412431 K Potential energy = -5.19346\-0.05362 eV\-622.1766 K\-5173.1 J/mol Hamiltonian = -4.737612\-0.048909 eV\-567.565869 K\-4719.0 J/mol System pressure = -3.071416\-128.685698 MPa Density = 0.828036\0.020975 1/A^3\34829.482839 mol/m^3 | 69.048 0.000 0.000 | | -128.767 0.049 0.104 | H(A) = | 0.000 69.048 0.000 | t(MPa) = | 0.049 -128.667 0.077 | | 0.000 0.000 69.048 | | 0.104 0.077 -128.623 | | 295.9 199.9 192.8 61.3 -51.0 -14.1 | | 199.9 190.9 167.8 21.1 -73.6 -90.9 | C(MPa) = | 192.8 167.8 254.4 55.9 -69.1 -44.3 | | 61.3 21.1 55.9 220.9 34.2 18.6 | | -51.0 -73.6 -69.1 34.2 220.7 -25.3 | | -14.1 -90.9 -44.3 18.6 -25.3 190.0 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 69, min = 31, avg occup. = 45.9 = 56.7%, fluc = 7.46. Re-anchoring rate = 0.004437 /atom/step. KB = 50000, T_md = 35.745841 K, T_real = 35.745841 K Potential energy = -5.17370\-0.05341 eV\-619.8097 K\-5153.4 J/mol Hamiltonian = -4.726200\-0.048792 eV\-566.198735 K\-4707.7 J/mol System pressure = -3.076497\-128.898574 MPa Density = 0.826312\0.020931 1/A^3\34756.971795 mol/m^3 | 69.096 0.000 0.000 | | -128.960 0.127 0.090 | H(A) = | 0.000 69.096 0.000 | t(MPa) = | 0.127 -128.882 0.031 | | 0.000 0.000 69.096 | | 0.090 0.031 -128.854 | | -156.3 -230.9 -128.4 -6.9 0.6 -4.8 | | -230.9 -168.5 -144.4 0.8 -12.9 4.8 | C(MPa) = | -128.4 -144.4 -85.6 36.7 13.6 29.3 | | -6.9 0.8 36.7 206.9 8.1 19.2 | | 0.6 -12.9 13.6 8.1 251.1 6.3 | | -4.8 4.8 29.3 19.2 6.3 235.1 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 64, min = 31, avg occup. = 45.9 = 56.7%, fluc = 7.47. Re-anchoring rate = 0.004464 /atom/step. KB = 60000, T_md = 35.313222 K, T_real = 35.313222 K Potential energy = -5.15585\-0.05323 eV\-617.6713 K\-5135.6 J/mol Hamiltonian = -4.713766\-0.048663 eV\-564.709144 K\-4695.3 J/mol System pressure = -3.076233\-128.887489 MPa Density = 0.824593\0.020888 1/A^3\34684.661890 mol/m^3 | 69.144 0.000 0.000 | | -128.889 -0.086 -0.079 | H(A) = | 0.000 69.144 0.000 | t(MPa) = | -0.086 -128.887 0.000 | | 0.000 0.000 69.144 | | -0.079 0.000 -128.886 | | 85.0 27.1 -31.2 -65.4 13.3 13.2 | | 27.1 84.6 -6.1 -31.9 -20.7 -1.6 | C(MPa) = | -31.2 -6.1 -28.1 -18.0 5.6 -34.2 | | -65.4 -31.9 -18.0 249.3 7.4 -6.8 | | 13.3 -20.7 5.6 7.4 160.3 -24.1 | | 13.2 -1.6 -34.2 -6.8 -24.1 221.5 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 33, min = 31, avg occup. = 32.0 = 58.2%, fluc = 0.14. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 65, min = 32, avg occup. = 45.9 = 56.6%, fluc = 7.54. Re-anchoring rate = 0.004497 /atom/step. KB = 70000, T_md = 35.614640 K, T_real = 35.614640 K Potential energy = -5.14672\-0.05313 eV\-616.5766 K\-5126.5 J/mol Hamiltonian = -4.700854\-0.048530 eV\-563.162340 K\-4682.4 J/mol System pressure = -3.078947\-129.001225 MPa Density = 0.822878\0.020844 1/A^3\34612.552429 mol/m^3 | 69.192 0.000 0.000 | | -129.015 0.050 0.038 | H(A) = | 0.000 69.192 0.000 | t(MPa) = | 0.050 -129.011 -0.115 | | 0.000 0.000 69.192 | | 0.038 -0.115 -128.978 | | -33.8 50.4 26.3 24.0 103.2 99.2 | | 50.4 97.2 -74.2 -3.5 18.5 51.6 | C(MPa) = | 26.3 -74.2 -89.9 -39.2 -17.3 63.3 | | 24.0 -3.5 -39.2 159.6 -71.7 14.2 | | 103.2 18.5 -17.3 -71.7 134.7 -17.0 | | 99.2 51.6 63.3 14.2 -17.0 181.6 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 64, min = 31, avg occup. = 45.7 = 56.4%, fluc = 7.44. Re-anchoring rate = 0.004518 /atom/step. KB = 80000, T_md = 35.397006 K, T_real = 35.397006 K Potential energy = -5.13095\-0.05297 eV\-614.6876 K\-5110.8 J/mol Hamiltonian = -4.687811\-0.048395 eV\-561.599758 K\-4669.4 J/mol System pressure = -3.080402\-129.062193 MPa Density = 0.821169\0.020801 1/A^3\34540.642717 mol/m^3 | 69.240 0.000 0.000 | | -129.190 -0.050 -0.099 | H(A) = | 0.000 69.240 0.000 | t(MPa) = | -0.050 -129.020 -0.083 | | 0.000 0.000 69.240 | | -0.099 -0.083 -128.977 | | 196.4 30.6 90.9 -4.8 -67.9 -16.2 | | 30.6 -55.3 -7.2 -24.9 -45.9 -11.8 | C(MPa) = | 90.9 -7.2 124.3 23.2 -5.1 -7.5 | | -4.8 -24.9 23.2 191.4 34.0 -13.6 | | -67.9 -45.9 -5.1 34.0 157.7 0.6 | | -16.2 -11.8 -7.5 -13.6 0.6 156.7 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 32, min = 32, avg occup. = 32.0 = 58.2%, fluc = 0.00. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 66, min = 31, avg occup. = 45.7 = 56.4%, fluc = 7.45. Re-anchoring rate = 0.004546 /atom/step. KB = 90000, T_md = 35.671359 K, T_real = 35.671359 K Potential energy = -5.12104\-0.05287 eV\-613.5011 K\-5101.0 J/mol Hamiltonian = -4.674472\-0.048258 eV\-560.001800 K\-4656.1 J/mol System pressure = -3.071032\-128.669605 MPa Density = 0.819464\0.020758 1/A^3\34468.932063 mol/m^3 | 69.288 0.000 0.000 | | -128.789 -0.085 -0.008 | H(A) = | 0.000 69.288 0.000 | t(MPa) = | -0.085 -128.583 -0.109 | | 0.000 0.000 69.288 | | -0.008 -0.109 -128.636 | | -185.7 -161.9 -104.3 -66.4 -76.2 30.1 | | -161.9 -184.7 -212.7 -63.1 -156.2 -34.4 | C(MPa) = | -104.3 -212.7 -142.8 -10.3 -135.0 11.3 | | -66.4 -63.1 -10.3 189.3 -1.8 19.0 | | -76.2 -156.2 -135.0 -1.8 127.2 9.4 | | 30.1 -34.4 11.3 19.0 9.4 88.1 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 33, min = 31, avg occup. = 32.0 = 58.2%, fluc = 0.10. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 71, min = 31, avg occup. = 45.5 = 56.2%, fluc = 7.40. Re-anchoring rate = 0.004593 /atom/step. KB = 100000, T_md = 43.381962 K, T_real = 43.381962 K Potential energy = -5.22160\-0.05391 eV\-625.5472 K\-5201.1 J/mol Hamiltonian = -4.678495\-0.048299 eV\-560.483709 K\-4660.1 J/mol System pressure = -2.860763\-119.859765 MPa Density = 0.817764\0.020715 1/A^3\34397.419779 mol/m^3 | 69.336 0.000 0.000 | | -119.674 0.081 0.015 | H(A) = | 0.000 69.336 0.000 | t(MPa) = | 0.081 -119.918 -0.799 | | 0.000 0.000 69.336 | | 0.015 -0.799 -119.987 | | 1229.6 1288.8 1080.0 -398.3 163.4 -25.8 | | 1288.8 1461.8 1251.3 -267.5 85.0 11.2 | C(MPa) = | 1080.0 1251.3 988.9 -320.5 131.3 -0.9 | | -398.3 -267.5 -320.5 27.4 86.5 -9.0 | | 163.4 85.0 131.3 86.5 158.8 -17.6 | | -25.8 11.2 -0.9 -9.0 -17.6 253.1 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 44, min = 0, avg occup. = 32.0 = 58.2%, fluc = 6.41. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 75, min = 16, avg occup. = 49.8 = 61.5%, fluc = 9.27. Re-anchoring rate = 0.004645 /atom/step. KB = 110000, T_md = 45.483084 K, T_real = 45.483084 K Potential energy = -5.42590\-0.05602 eV\-650.0233 K\-5404.6 J/mol Hamiltonian = -4.856499\-0.050137 eV\-581.808524 K\-4837.5 J/mol System pressure = -1.006845\-42.184647 MPa Density = 0.816068\0.020672 1/A^3\34326.105179 mol/m^3 | 69.384 0.000 0.000 | | -41.408 1.287 -0.727 | H(A) = | 0.000 69.384 0.000 | t(MPa) = | 1.287 -42.885 -0.907 | | 0.000 0.000 69.384 | | -0.727 -0.907 -42.261 | | 3024.6 4444.9 2259.8 -887.5 426.7 -1376.8 | | 4444.9 6188.1 3860.0 -235.3 357.8 -836.6 | C(MPa) = | 2259.8 3860.0 1469.2 -1037.0 624.9 -1374.3 | | -887.5 -235.3 -1037.0 -622.9 136.3 -654.1 | | 426.7 357.8 624.9 136.3 8.0 -32.4 | | -1376.8 -836.6 -1374.3 -654.1 -32.4 -972.6 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 44, min = 0, avg occup. = 32.0 = 58.2%, fluc = 9.56. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 81, min = 17, avg occup. = 53.3 = 65.8%, fluc = 10.59. Re-anchoring rate = 0.004387 /atom/step. KB = 120000, T_md = 44.052658 K, T_real = 44.052658 K Potential energy = -5.56901\-0.05749 eV\-667.1673 K\-5547.2 J/mol Hamiltonian = -5.017512\-0.051799 eV\-601.097898 K\-4997.8 J/mol System pressure = -0.816920\-34.227169 MPa Density = 0.814378\0.020629 1/A^3\34254.987580 mol/m^3 | 69.432 0.000 0.000 | | -33.342 3.123 -1.023 | H(A) = | 0.000 69.432 0.000 | t(MPa) = | 3.123 -35.133 1.347 | | 0.000 0.000 69.432 | | -1.023 1.347 -34.206 | | 10028.8 16515.2 12229.9 -1701.5 463.2 -4096.6 | | 16515.2 27783.4 20574.9 -2604.1 542.4 -7605.4 | C(MPa) = | 12229.9 20574.9 15123.3 -2073.3 600.7 -5301.1 | | -1701.5 -2604.1 -2073.3 579.8 -61.5 623.2 | | 463.2 542.4 600.7 -61.5 278.9 -327.2 | | -4096.6 -7605.4 -5301.1 623.2 -327.2 2081.5 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 44, min = 0, avg occup. = 32.0 = 58.2%, fluc = 10.35. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 81, min = 14, avg occup. = 54.8 = 67.7%, fluc = 10.98. Re-anchoring rate = 0.003654 /atom/step. KB = 130000, T_md = 42.651761 K, T_real = 42.651761 K Potential energy = -5.69826\-0.05883 eV\-682.6519 K\-5675.9 J/mol Hamiltonian = -5.164303\-0.053314 eV\-618.683481 K\-5144.1 J/mol System pressure = -0.658894\-27.606243 MPa Density = 0.812691\0.020586 1/A^3\34184.066303 mol/m^3 | 69.480 0.000 0.000 | | -26.489 2.054 -3.422 | H(A) = | 0.000 69.480 0.000 | t(MPa) = | 2.054 -29.068 -0.520 | | 0.000 0.000 69.480 | | -3.422 -0.520 -27.262 | | -5541.9 -11729.2 -5732.4 1512.5 8168.9 1299.0 | | -11729.2 -23444.8 -11758.3 3357.8 15831.2 2354.1 | C(MPa) = | -5732.4 -11758.3 -5725.0 1515.0 8199.9 1168.4 | | 1512.5 3357.8 1515.0 -144.8 -2178.9 -139.2 | | 8168.9 15831.2 8199.9 -2178.9 -10101.5 -1347.5 | | 1299.0 2354.1 1168.4 -139.2 -1347.5 159.3 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 50, min = 0, avg occup. = 32.0 = 58.2%, fluc = 11.46. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 84, min = 18, avg occup. = 56.5 = 69.8%, fluc = 11.47. Re-anchoring rate = 0.003024 /atom/step. KB = 140000, T_md = 39.375477 K, T_real = 39.375477 K Potential energy = -5.74746\-0.05933 eV\-688.5455 K\-5724.9 J/mol Hamiltonian = -5.254515\-0.054246 eV\-629.490838 K\-5233.9 J/mol System pressure = -0.705029\-29.539176 MPa Density = 0.811010\0.020544 1/A^3\34113.340671 mol/m^3 | 69.528 0.000 0.000 | | -29.829 0.958 -6.286 | H(A) = | 0.000 69.528 0.000 | t(MPa) = | 0.958 -29.309 -2.165 | | 0.000 0.000 69.528 | | -6.286 -2.165 -29.480 | | 1115.8 539.1 550.6 36.8 -96.8 -35.1 | | 539.1 868.4 396.2 191.0 46.8 -112.8 | C(MPa) = | 550.6 396.2 1067.8 46.3 -87.8 -88.7 | | 36.8 191.0 46.3 346.7 -29.4 -0.8 | | -96.8 46.8 -87.8 -29.4 451.3 182.5 | | -35.1 -112.8 -88.7 -0.8 182.5 468.3 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 50, min = 0, avg occup. = 32.0 = 58.2%, fluc = 11.59. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 84, min = 18, avg occup. = 56.6 = 69.9%, fluc = 11.43. Re-anchoring rate = 0.002382 /atom/step. KB = 150000, T_md = 38.136239 K, T_real = 38.136239 K Potential energy = -5.77330\-0.05960 eV\-691.6415 K\-5750.7 J/mol Hamiltonian = -5.295872\-0.054673 eV\-634.445461 K\-5275.1 J/mol System pressure = -0.843750\-35.351312 MPa Density = 0.809333\0.020501 1/A^3\34042.810010 mol/m^3 | 69.576 0.000 0.000 | | -35.934 0.791 -6.386 | H(A) = | 0.000 69.576 0.000 | t(MPa) = | 0.791 -35.425 -2.540 | | 0.000 0.000 69.576 | | -6.386 -2.540 -34.695 | | 1174.0 713.1 620.1 -74.3 -55.4 25.1 | | 713.1 1464.7 706.0 11.7 -27.8 96.4 | C(MPa) = | 620.1 706.0 1212.6 5.2 -178.0 62.0 | | -74.3 11.7 5.2 422.6 92.0 -109.0 | | -55.4 -27.8 -178.0 92.0 498.6 52.4 | | 25.1 96.4 62.0 -109.0 52.4 468.3 | Bin-particle list (0.023 Mbytes allocated, 55.0 per bin): max = 55, min = 0, avg occup. = 32.0 = 58.2%, fluc = 11.66. Particle-particle list (1.068 Mbytes allocated, 81.0 per particle): max = 85, min = 20, avg occup. = 56.7 = 70.0%, fluc = 11.52. Re-anchoring rate = 0.002062 /atom/step. KB = 160000, T_md = 37.533019 K, T_real = 37.533019 K Potential energy = -5.78672\-0.05974 eV\-693.2495 K\-5764.0 J/mol Hamiltonian = -5.316845\-0.054889 eV\-636.958074 K\-5296.0 J/mol System pressure = -0.913390\-38.269052 MPa Density = 0.807661\0.020459 1/A^3\33972.473648 mol/m^3 | 69.624 0.000 0.000 | | -38.936 0.519 -6.053 | H(A) = | 0.000 69.624 0.000 | t(MPa) = | 0.519 -37.965 -1.923 | | 0.000 0.0