start time = Tue Mar 30 14:24:30 EST 1999 Program "/usr/people/liju99/N/n" starts (pid = 73869). 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 = 10976. There is a nontrivial H schedule, with | 74.200000 0.000000 0.000000 | Initial H = | 0.000000 74.200000 0.000000 | A, nc = (14 14 14) | 0.000000 0.000000 74.200000 | To create 1 voids, we throw away 360 particles, and now has only 10616 particles. Initial reduced density = 1.025889 = 43151.8 mol/m^3. Simulation will be carried out in NTH mode using the LJ6_12 pair-potential. Initial real temperature = 35.94 K MAXKB = 100000 KSTART = 90000 KW_LP = 4000 ISEED = 922821870 delta = 6.00 ns tau = 2.00 ps wallmass = 894.85 Argon mass Across the entire simulation, no dynamical quantities are conserved because the temperature coupling is turned on. After KSTART = 90000, 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 40000 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) | 21.791483 0.000000 0.000000 | H = | 0.000000 21.791483 0.000000 | => reference state | 0.000000 0.000000 21.791483 | is divided into 7 x 7 x 7 = 343 bins, of thicknesses (3.113 3.113 3.113) * sqrt(1-2*0.020) >= RLIST = 3.018. Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 32, min = 0, avg occup. = 31.0 = 57.3%, fluc = 4.47. Particle-particle list (1.924 Mbytes allocated, 95.0 per particle): max = 81, min = 35, avg occup. = 66.1 = 69.6%, fluc = 9.44. GRCUT = 15.000 A GRMESH = 200 GRACCU = 0.10% kw_gr = 98 nc = [14 14 14] (structure factor) Simulation starts ... KB = 4000, T_md = 35.414008 K, T_real = 35.414008 K Potential energy = -6.15823\-0.06358 eV\-737.7555 K\-6134.1 J/mol Hamiltonian = -5.714854\-0.058998 eV\-684.639519 K\-5692.4 J/mol System pressure = 2.000932\83.834730 MPa Density = 1.003008\0.025407 1/A^3\42189.309954 mol/m^3 | 74.480 0.000 0.000 | | 83.977 0.327 -0.217 | H(A) = | 0.000 74.480 0.000 | t(MPa) = | 0.327 83.839 -0.003 | | 0.000 0.000 74.480 | | -0.217 -0.003 83.688 | | -173955.4 -179079.6 -179467.5 -7.9 1943.5 1402.6 | | -179079.6 -181268.8 -183285.4 35.8 2018.0 1349.7 | C(MPa) = | -179467.5 -183285.4 -182364.7 -24.5 2020.8 1468.7 | | -7.9 35.8 -24.5 1881.5 18.3 59.3 | | 1943.5 2018.0 2020.8 18.3 1917.0 -29.7 | | 1402.6 1349.7 1468.7 59.3 -29.7 1876.0 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 32, min = 0, avg occup. = 31.0 = 57.3%, fluc = 4.46. Particle-particle list (1.924 Mbytes allocated, 95.0 per particle): max = 81, min = 31, avg occup. = 66.0 = 69.5%, fluc = 9.62. Re-anchoring rate = 0.000180 /atom/step. KB = 8000, T_md = 35.584917 K, T_real = 35.584917 K Potential energy = -6.12969\-0.06328 eV\-734.3364 K\-6105.6 J/mol Hamiltonian = -5.684174\-0.058681 eV\-680.964012 K\-5661.9 J/mol System pressure = 0.908054\38.045508 MPa Density = 0.980802\0.024844 1/A^3\41255.263586 mol/m^3 | 75.040 0.000 0.000 | | 37.835 -0.055 -0.052 | H(A) = | 0.000 75.040 0.000 | t(MPa) = | -0.055 38.213 -0.068 | | 0.000 0.000 75.040 | | -0.052 -0.068 38.088 | | -121618.0 -123703.5 -118728.4 -213.2 80.9 -262.8 | | -123703.5 -123343.7 -119569.7 -260.2 119.1 -271.1 | C(MPa) = | -118728.4 -119569.7 -113507.1 -188.7 90.2 -170.2 | | -213.2 -260.2 -188.7 1456.6 55.2 -107.5 | | 80.9 119.1 90.2 55.2 1631.8 1.1 | | -262.8 -271.1 -170.2 -107.5 1.1 1587.7 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 32, min = 0, avg occup. = 31.0 = 57.3%, fluc = 4.45. Particle-particle list (1.924 Mbytes allocated, 95.0 per particle): max = 82, min = 30, avg occup. = 65.9 = 69.4%, fluc = 9.67. Re-anchoring rate = 0.000177 /atom/step. |strain| in (1.0000 0.0000 0.0000) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 9187) | 22.169216 0.000000 0.000000 | H = | 0.000000 22.169216 0.000000 | => reference state | 0.000000 0.000000 22.169216 | is divided into 7 x 7 x 7 = 343 bins, of thicknesses (3.167 3.167 3.167) * sqrt(1-2*0.020) >= RLIST = 3.018. KB = 12000, T_md = 35.585541 K, T_real = 35.585541 K Potential energy = -6.07790\-0.06275 eV\-728.1321 K\-6054.1 J/mol Hamiltonian = -5.632377\-0.058147 eV\-674.758781 K\-5610.3 J/mol System pressure = 0.009922\0.415690 MPa Density = 0.959247\0.024298 1/A^3\40348.587297 mol/m^3 | 75.600 0.000 0.000 | | 0.524 0.096 0.150 | H(A) = | 0.000 75.600 0.000 | t(MPa) = | 0.096 0.297 0.009 | | 0.000 0.000 75.600 | | 0.150 0.009 0.427 | | -83734.5 -84165.0 -84023.0 701.8 -541.3 -602.5 | | -84165.0 -82456.8 -83397.9 730.3 -527.1 -484.1 | C(MPa) = | -84023.0 -83397.9 -82181.4 731.9 -564.3 -480.5 | | 701.8 730.3 731.9 1364.5 35.5 -86.4 | | -541.3 -527.1 -564.3 35.5 1368.8 2.6 | | -602.5 -484.1 -480.5 -86.4 2.6 1277.6 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 32, min = 0, avg occup. = 31.0 = 57.3%, fluc = 4.46. Particle-particle list (1.843 Mbytes allocated, 91.0 per particle): max = 81, min = 28, avg occup. = 62.8 = 69.0%, fluc = 9.53. Re-anchoring rate = 0.000791 /atom/step. KB = 16000, T_md = 35.886930 K, T_real = 35.886930 K Potential energy = -6.01196\-0.06207 eV\-720.2332 K\-5988.4 J/mol Hamiltonian = -5.562670\-0.057427 eV\-666.407857 K\-5540.9 J/mol System pressure = -0.727609\-30.485235 MPa Density = 0.938318\0.023768 1/A^3\39468.285867 mol/m^3 | 76.160 0.000 0.000 | | -30.243 -0.068 -0.111 | H(A) = | 0.000 76.160 0.000 | t(MPa) = | -0.068 -30.434 -0.016 | | 0.000 0.000 76.160 | | -0.111 -0.016 -30.779 | | -55828.1 -55714.7 -57075.5 583.7 601.5 434.8 | | -55714.7 -53848.2 -56045.0 589.4 561.7 414.1 | C(MPa) = | -57075.5 -56045.0 -56590.9 539.7 568.8 479.4 | | 583.7 589.4 539.7 1170.9 13.5 -94.8 | | 601.5 561.7 568.8 13.5 1124.8 33.7 | | 434.8 414.1 479.4 -94.8 33.7 1117.8 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 32, min = 0, avg occup. = 31.0 = 57.3%, fluc = 4.46. Particle-particle list (1.843 Mbytes allocated, 91.0 per particle): max = 81, min = 26, avg occup. = 61.2 = 67.2%, fluc = 9.63. Re-anchoring rate = 0.001283 /atom/step. |strain| in (1.0000 0.0000 0.0000) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 18581) | 22.555460 0.000000 0.000000 | H = | 0.000000 22.555460 0.000000 | => reference state | 0.000000 0.000000 22.555460 | is divided into 7 x 7 x 7 = 343 bins, of thicknesses (3.222 3.222 3.222) * sqrt(1-2*0.020) >= RLIST = 3.018. KB = 20000, T_md = 35.271597 K, T_real = 35.271597 K Potential energy = -5.92029\-0.06112 eV\-709.2511 K\-5897.1 J/mol Hamiltonian = -5.478703\-0.056560 eV\-656.348640 K\-5457.2 J/mol System pressure = -1.315100\-55.099856 MPa Density = 0.917995\0.023254 1/A^3\38613.407184 mol/m^3 | 76.720 0.000 0.000 | | -54.996 0.080 -0.210 | H(A) = | 0.000 76.720 0.000 | t(MPa) = | 0.080 -55.002 -0.118 | | 0.000 0.000 76.720 | | -0.210 -0.118 -55.301 | | -38617.5 -39377.5 -37467.4 248.7 -637.1 255.9 | | -39377.5 -38743.5 -37417.0 238.4 -565.7 215.5 | C(MPa) = | -37467.4 -37417.0 -34878.3 302.8 -518.5 215.2 | | 248.7 238.4 302.8 887.8 8.0 -12.9 | | -637.1 -565.7 -518.5 8.0 906.8 19.7 | | 255.9 215.5 215.2 -12.9 19.7 999.4 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 32, min = 0, avg occup. = 31.0 = 57.3%, fluc = 4.46. Particle-particle list (1.782 Mbytes allocated, 88.0 per particle): max = 79, min = 26, avg occup. = 58.3 = 66.2%, fluc = 9.21. Re-anchoring rate = 0.001710 /atom/step. KB = 24000, T_md = 35.537247 K, T_real = 35.537247 K Potential energy = -5.82939\-0.06018 eV\-698.3609 K\-5806.5 J/mol Hamiltonian = -5.384475\-0.055587 eV\-645.060072 K\-5363.4 J/mol System pressure = -1.771551\-74.224153 MPa Density = 0.898253\0.022753 1/A^3\37783.040086 mol/m^3 | 77.280 0.000 0.000 | | -74.192 0.142 0.231 | H(A) = | 0.000 77.280 0.000 | t(MPa) = | 0.142 -74.173 0.120 | | 0.000 0.000 77.280 | | 0.231 0.120 -74.308 | | -22828.3 -23935.7 -23536.2 578.6 -554.3 632.8 | | -23935.7 -23993.1 -24158.2 662.4 -631.7 653.8 | C(MPa) = | -23536.2 -24158.2 -23177.7 645.0 -565.7 682.3 | | 578.6 662.4 645.0 784.7 75.3 -40.1 | | -554.3 -631.7 -565.7 75.3 788.6 40.9 | | 632.8 653.8 682.3 -40.1 40.9 867.7 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 32, min = 0, avg occup. = 31.0 = 57.3%, fluc = 4.46. Particle-particle list (1.782 Mbytes allocated, 88.0 per particle): max = 80, min = 21, avg occup. = 56.3 = 64.0%, fluc = 9.37. Re-anchoring rate = 0.002215 /atom/step. KB = 28000, T_md = 35.576911 K, T_real = 35.576911 K Potential energy = -5.72762\-0.05913 eV\-686.1693 K\-5705.2 J/mol Hamiltonian = -5.282211\-0.054532 eV\-632.808923 K\-5261.5 J/mol System pressure = -2.113039\-88.531769 MPa Density = 0.879074\0.022268 1/A^3\36976.312320 mol/m^3 | 77.840 0.000 0.000 | | -88.437 0.257 0.080 | H(A) = | 0.000 77.840 0.000 | t(MPa) = | 0.257 -88.613 -0.007 | | 0.000 0.000 77.840 | | 0.080 -0.007 -88.545 | | -11855.1 -12422.3 -12399.8 -532.6 -446.6 -22.3 | | -12422.3 -12036.3 -12494.1 -581.4 -456.5 -20.7 | C(MPa) = | -12399.8 -12494.1 -12020.5 -580.4 -419.6 -30.5 | | -532.6 -581.4 -580.4 616.7 -43.1 17.2 | | -446.6 -456.5 -419.6 -43.1 654.7 0.7 | | -22.3 -20.7 -30.5 17.2 0.7 642.8 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 33, min = 0, avg occup. = 31.0 = 57.3%, fluc = 4.49. Particle-particle list (1.782 Mbytes allocated, 88.0 per particle): max = 80, min = 22, avg occup. = 53.9 = 61.3%, fluc = 9.09. Re-anchoring rate = 0.002743 /atom/step. |strain| in (1.0000 0.0000 0.0000) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 28070) | 22.945609 0.000000 0.000000 | H = | 0.000000 22.945609 0.000000 | => reference state | 0.000000 0.000000 22.945609 | is divided into 7 x 7 x 7 = 343 bins, of thicknesses (3.278 3.278 3.278) * sqrt(1-2*0.020) >= RLIST = 3.018. KB = 32000, T_md = 35.852955 K, T_real = 35.852955 K Potential energy = -5.62260\-0.05805 eV\-673.5874 K\-5600.6 J/mol Hamiltonian = -5.173732\-0.053412 eV\-619.813047 K\-5153.4 J/mol System pressure = -2.346675\-98.320603 MPa Density = 0.860437\0.021796 1/A^3\36192.388617 mol/m^3 | 78.400 0.000 0.000 | | -98.346 0.220 0.177 | H(A) = | 0.000 78.400 0.000 | t(MPa) = | 0.220 -98.276 -0.127 | | 0.000 0.000 78.400 | | 0.177 -0.127 -98.339 | | -5819.0 -6241.8 -6092.6 294.7 643.0 -14.8 | | -6241.8 -6115.3 -6191.4 365.0 621.6 -2.3 | C(MPa) = | -6092.6 -6191.4 -5619.9 295.1 600.9 -45.6 | | 294.7 365.0 295.1 577.3 -41.8 1.6 | | 643.0 621.6 600.9 -41.8 478.9 43.7 | | -14.8 -2.3 -45.6 1.6 43.7 610.5 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 37, min = 0, avg occup. = 31.0 = 57.3%, fluc = 4.79. Particle-particle list (1.701 Mbytes allocated, 84.0 per particle): max = 79, min = 23, avg occup. = 51.8 = 61.7%, fluc = 8.66. Re-anchoring rate = 0.003189 /atom/step. KB = 36000, T_md = 35.892053 K, T_real = 35.892053 K Potential energy = -5.53305\-0.05712 eV\-662.8588 K\-5511.3 J/mol Hamiltonian = -5.083688\-0.052482 eV\-609.025796 K\-5063.8 J/mol System pressure = -2.392400\-100.236365 MPa Density = 0.842323\0.021337 1/A^3\35430.468874 mol/m^3 | 78.960 0.000 0.000 | | -100.093 0.290 0.502 | H(A) = | 0.000 78.960 0.000 | t(MPa) = | 0.290 -100.390 -0.122 | | 0.000 0.000 78.960 | | 0.502 -0.122 -100.226 | | -4123.8 -3286.8 -4072.8 -688.7 -90.4 -1863.8 | | -3286.8 -2395.7 -3133.4 -499.8 -140.4 -1549.0 | C(MPa) = | -4072.8 -3133.4 -3583.9 -540.3 -41.3 -1825.2 | | -688.7 -499.8 -540.3 318.8 -111.4 -252.8 | | -90.4 -140.4 -41.3 -111.4 349.0 -39.2 | | -1863.8 -1549.0 -1825.2 -252.8 -39.2 -511.2 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 40, min = 0, avg occup. = 31.0 = 57.3%, fluc = 6.30. Particle-particle list (1.701 Mbytes allocated, 84.0 per particle): max = 80, min = 20, avg occup. = 51.3 = 61.1%, fluc = 8.53. Re-anchoring rate = 0.003678 /atom/step. |strain| in (1.0000 0.0000 0.0000) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 37796) | 23.345504 0.000000 0.000000 | H = | 0.000000 23.345504 0.000000 | => reference state | 0.000000 0.000000 23.345504 | is divided into 7 x 7 x 7 = 343 bins, of thicknesses (3.335 3.335 3.335) * sqrt(1-2*0.020) >= RLIST = 3.018. KB = 40000, T_md = 36.486692 K, T_real = 36.486692 K Potential energy = -5.53708\-0.05716 eV\-663.3418 K\-5515.4 J/mol Hamiltonian = -5.080274\-0.052447 eV\-608.616872 K\-5060.4 J/mol System pressure = -1.977101\-82.836266 MPa Density = 0.824714\0.020891 1/A^3\34689.786440 mol/m^3 | 79.520 0.000 0.000 | | -82.476 1.399 1.340 | H(A) = | 0.000 79.520 0.000 | t(MPa) = | 1.399 -83.627 2.140 | | 0.000 0.000 79.520 | | 1.340 2.140 -82.407 | | -24195.2 -24537.9 -23500.2 -3234.2 2329.3 2112.2 | | -24537.9 -24411.9 -23542.0 -3195.7 2228.2 1880.7 | C(MPa) = | -23500.2 -23542.0 -22112.8 -3102.5 2121.0 1916.9 | | -3234.2 -3195.7 -3102.5 -407.8 510.0 274.1 | | 2329.3 2228.2 2121.0 510.0 55.1 -405.4 | | 2112.2 1880.7 1916.9 274.1 -405.4 -109.5 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 42, min = 0, avg occup. = 31.0 = 57.3%, fluc = 8.11. Particle-particle list (1.640 Mbytes allocated, 81.0 per particle): max = 78, min = 15, avg occup. = 52.4 = 64.7%, fluc = 9.04. Re-anchoring rate = 0.003820 /atom/step. KB = 44000, T_md = 36.640257 K, T_real = 36.640257 K Potential energy = -5.57060\-0.05751 eV\-667.3575 K\-5548.8 J/mol Hamiltonian = -5.111872\-0.052773 eV\-612.402283 K\-5091.8 J/mol System pressure = -1.554258\-65.120040 MPa Density = 0.807593\0.020457 1/A^3\33969.606496 mol/m^3 | 80.080 0.000 0.000 | | -65.471 -1.315 -0.539 | H(A) = | 0.000 80.080 0.000 | t(MPa) = | -1.315 -63.203 2.141 | | 0.000 0.000 80.080 | | -0.539 2.141 -66.686 | | -15315.5 -21781.5 -14155.2 -648.2 1417.5 3644.5 | | -21781.5 -30894.8 -20104.8 -828.0 2564.0 4736.9 | C(MPa) = | -14155.2 -20104.8 -12708.9 68.1 1556.0 3367.8 | | -648.2 -828.0 68.1 -1158.9 -10.8 171.3 | | 1417.5 2564.0 1556.0 -10.8 -21.6 -101.4 | | 3644.5 4736.9 3367.8 171.3 -101.4 -1123.1 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 49, min = 0, avg occup. = 31.0 = 57.3%, fluc = 10.32. Particle-particle list (1.640 Mbytes allocated, 81.0 per particle): max = 80, min = 16, avg occup. = 53.5 = 66.0%, fluc = 9.76. Re-anchoring rate = 0.003659 /atom/step. |strain| in (1.0000 0.0000 0.0000) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 47669) | 23.751442 0.000000 0.000000 | H = | 0.000000 23.751442 0.000000 | => reference state | 0.000000 0.000000 23.751442 | is divided into 7 x 7 x 7 = 343 bins, of thicknesses (3.393 3.393 3.393) * sqrt(1-2*0.020) >= RLIST = 3.018. KB = 48000, T_md = 36.451898 K, T_real = 36.451898 K Potential energy = -5.60393\-0.05785 eV\-671.3503 K\-5581.9 J/mol Hamiltonian = -5.147559\-0.053141 eV\-616.677605 K\-5127.4 J/mol System pressure = -1.241512\-52.016675 MPa Density = 0.790942\0.020035 1/A^3\33269.224524 mol/m^3 | 80.640 0.000 0.000 | | -52.908 -2.509 0.008 | H(A) = | 0.000 80.640 0.000 | t(MPa) = | -2.509 -49.055 2.879 | | 0.000 0.000 80.640 | | 0.008 2.879 -54.087 | | -4024.0 -4799.4 -5375.7 1809.4 8.8 -62.6 | | -4799.4 -4617.2 -5820.1 2112.5 206.5 -128.1 | C(MPa) = | -5375.7 -5820.1 -7236.4 2608.6 91.8 -76.4 | | 1809.4 2112.5 2608.6 -633.0 -364.0 196.0 | | 8.8 206.5 91.8 -364.0 -153.4 -74.2 | | -62.6 -128.1 -76.4 196.0 -74.2 371.2 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 49, min = 0, avg occup. = 31.0 = 57.3%, fluc = 11.64. Particle-particle list (1.559 Mbytes allocated, 77.0 per particle): max = 77, min = 18, avg occup. = 53.4 = 69.3%, fluc = 9.79. Re-anchoring rate = 0.003416 /atom/step. KB = 52000, T_md = 36.512674 K, T_real = 36.512674 K Potential energy = -5.65377\-0.05837 eV\-677.3211 K\-5631.6 J/mol Hamiltonian = -5.196638\-0.053648 eV\-622.557264 K\-5176.3 J/mol System pressure = -1.069500\-44.809725 MPa Density = 0.774746\0.019625 1/A^3\32587.964856 mol/m^3 | 81.200 0.000 0.000 | | -45.362 -1.972 -1.023 | H(A) = | 0.000 81.200 0.000 | t(MPa) = | -1.972 -44.018 1.076 | | 0.000 0.000 81.200 | | -1.023 1.076 -45.049 | | -8603.0 -4455.8 -2566.1 534.5 -2683.4 -376.2 | | -4455.8 -2525.9 -817.8 603.0 -1361.0 257.2 | C(MPa) = | -2566.1 -817.8 -714.1 -90.7 -804.6 -449.4 | | 534.5 603.0 -90.7 11.2 261.1 -413.7 | | -2683.4 -1361.0 -804.6 261.1 -1189.4 -1656.0 | | -376.2 257.2 -449.4 -413.7 -1656.0 -2947.9 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 54, min = 0, avg occup. = 31.0 = 57.3%, fluc = 12.84. Particle-particle list (1.559 Mbytes allocated, 77.0 per particle): max = 82, min = 18, avg occup. = 54.8 = 71.1%, fluc = 10.67. Re-anchoring rate = 0.003279 /atom/step. KB = 56000, T_md = 35.925610 K, T_real = 35.925610 K Potential energy = -5.65211\-0.05835 eV\-677.1229 K\-5629.9 J/mol Hamiltonian = -5.202333\-0.053707 eV\-623.239550 K\-5181.9 J/mol System pressure = -1.015607\-42.551738 MPa Density = 0.758989\0.019226 1/A^3\31925.179309 mol/m^3 | 81.760 0.000 0.000 | | -40.823 -2.114 -0.134 | H(A) = | 0.000 81.760 0.000 | t(MPa) = | -2.114 -42.831 -0.249 | | 0.000 0.000 81.760 | | -0.134 -0.249 -44.002 | | -1529.2 760.9 567.8 1015.6 -959.4 338.6 | | 760.9 203.1 -405.9 -630.2 -37.7 -512.4 | C(MPa) = | 567.8 -405.9 -275.7 -665.6 3.7 -429.5 | | 1015.6 -630.2 -665.6 -561.0 47.6 -511.0 | | -959.4 -37.7 3.7 47.6 -2.9 -81.5 | | 338.6 -512.4 -429.5 -511.0 -81.5 -167.6 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 52, min = 0, avg occup. = 31.0 = 57.3%, fluc = 13.32. Particle-particle list (1.559 Mbytes allocated, 77.0 per particle): max = 80, min = 18, avg occup. = 54.7 = 71.0%, fluc = 10.68. Re-anchoring rate = 0.002949 /atom/step. |strain| in (1.0000 0.0000 0.0000) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 57733) | 24.165233 0.000000 0.000000 | H = | 0.000000 24.165233 0.000000 | => reference state | 0.000000 0.000000 24.165233 | is divided into 7 x 7 x 7 = 343 bins, of thicknesses (3.452 3.452 3.452) * sqrt(1-2*0.020) >= RLIST = 3.018. KB = 60000, T_md = 36.049894 K, T_real = 36.049894 K Potential energy = -5.64488\-0.05828 eV\-676.2562 K\-5622.7 J/mol Hamiltonian = -5.193543\-0.053616 eV\-622.186421 K\-5173.2 J/mol System pressure = -1.039180\-43.539378 MPa Density = 0.743656\0.018837 1/A^3\31280.245888 mol/m^3 | 82.320 0.000 0.000 | | -37.221 -4.184 -0.520 | H(A) = | 0.000 82.320 0.000 | t(MPa) = | -4.184 -45.185 -2.145 | | 0.000 0.000 82.320 | | -0.520 -2.145 -48.212 | | -844.4 -46.3 -252.8 -8.2 948.4 169.5 | | -46.3 -448.2 -568.5 -71.1 726.1 -911.8 | C(MPa) = | -252.8 -568.5 -704.3 -356.6 769.7 -786.7 | | -8.2 -71.1 -356.6 315.3 163.2 -254.5 | | 948.4 726.1 769.7 163.2 -75.0 3.0 | | 169.5 -911.8 -786.7 -254.5 3.0 -1214.1 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 54, min = 0, avg occup. = 31.0 = 57.3%, fluc = 14.06. Particle-particle list (1.519 Mbytes allocated, 75.0 per particle): max = 81, min = 19, avg occup. = 54.3 = 72.5%, fluc = 10.60. Re-anchoring rate = 0.002927 /atom/step. KB = 64000, T_md = 35.915670 K, T_real = 35.915670 K Potential energy = -5.61849\-0.05800 eV\-673.0951 K\-5596.5 J/mol Hamiltonian = -5.168837\-0.053361 eV\-619.226710 K\-5148.6 J/mol System pressure = -1.029951\-43.152717 MPa Density = 0.728734\0.018459 1/A^3\30652.567558 mol/m^3 | 82.880 0.000 0.000 | | -36.002 -3.135 -0.168 | H(A) = | 0.000 82.880 0.000 | t(MPa) = | -3.135 -45.073 -3.795 | | 0.000 0.000 82.880 | | -0.168 -3.795 -48.384 | | 620.3 -41.8 302.8 -143.5 46.1 201.4 | | -41.8 -592.1 132.8 -441.2 250.2 317.2 | C(MPa) = | 302.8 132.8 726.3 -177.7 145.0 -146.6 | | -143.5 -441.2 -177.7 219.2 -59.7 -128.7 | | 46.1 250.2 145.0 -59.7 -51.5 187.1 | | 201.4 317.2 -146.6 -128.7 187.1 -676.5 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 52, min = 0, avg occup. = 31.0 = 57.3%, fluc = 14.61. Particle-particle list (1.519 Mbytes allocated, 75.0 per particle): max = 82, min = 18, avg occup. = 54.1 = 72.1%, fluc = 10.77. Re-anchoring rate = 0.002948 /atom/step. |strain| in (1.0000 0.0000 0.0000) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 67865) | 24.581821 0.000000 0.000000 | H = | 0.000000 24.581821 0.000000 | => reference state | 0.000000 0.000000 24.581821 | is divided into 7 x 7 x 7 = 343 bins, of thicknesses (3.512 3.512 3.512) * sqrt(1-2*0.020) >= RLIST = 3.018. KB = 68000, T_md = 36.426436 K, T_real = 36.426436 K Potential energy = -5.64457\-0.05827 eV\-676.2198 K\-5622.4 J/mol Hamiltonian = -5.188525\-0.053564 eV\-621.585276 K\-5168.2 J/mol System pressure = -0.956820\-40.088705 MPa Density = 0.714208\0.018091 1/A^3\30041.571087 mol/m^3 | 83.440 0.000 0.000 | | -36.234 -2.814 -0.234 | H(A) = | 0.000 83.440 0.000 | t(MPa) = | -2.814 -41.710 -0.734 | | 0.000 0.000 83.440 | | -0.234 -0.734 -42.322 | | 2022.7 6738.5 7270.9 2595.2 -460.3 191.1 | | 6738.5 22370.6 26944.0 9054.9 -1779.5 2769.6 | C(MPa) = | 7270.9 26944.0 30415.0 10497.7 -1985.0 2024.5 | | 2595.2 9054.9 10497.7 3731.6 -574.3 866.8 | | -460.3 -1779.5 -1985.0 -574.3 129.6 -61.6 | | 191.1 2769.6 2024.5 866.8 -61.6 -92.6 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 55, min = 0, avg occup. = 31.0 = 57.3%, fluc = 15.39. Particle-particle list (1.438 Mbytes allocated, 71.0 per particle): max = 77, min = 18, avg occup. = 52.4 = 73.9%, fluc = 10.32. Re-anchoring rate = 0.003062 /atom/step. KB = 72000, T_md = 36.147258 K, T_real = 36.147258 K Potential energy = -5.64075\-0.05823 eV\-675.7619 K\-5618.6 J/mol Hamiltonian = -5.188198\-0.053561 eV\-621.546110 K\-5167.9 J/mol System pressure = -0.880342\-36.884423 MPa Density = 0.700066\0.017733 1/A^3\29446.705942 mol/m^3 | 84.000 0.000 0.000 | | -36.861 -2.887 0.688 | H(A) = | 0.000 84.000 0.000 | t(MPa) = | -2.887 -35.923 0.999 | | 0.000 0.000 84.000 | | 0.688 0.999 -37.869 | | 288.2 15.6 -120.8 -446.2 -559.5 61.3 | | 15.6 -524.0 -1712.7 -200.3 -683.6 -694.8 | C(MPa) = | -120.8 -1712.7 -3097.3 -27.7 -792.5 -982.4 | | -446.2 -200.3 -27.7 380.0 -102.2 211.9 | | -559.5 -683.6 -792.5 -102.2 -192.3 36.9 | | 61.3 -694.8 -982.4 211.9 36.9 -165.7 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 55, min = 0, avg occup. = 31.0 = 57.3%, fluc = 15.99. Particle-particle list (1.438 Mbytes allocated, 71.0 per particle): max = 84, min = 17, avg occup. = 54.2 = 76.4%, fluc = 11.25. Re-anchoring rate = 0.002934 /atom/step. KB = 76000, T_md = 36.337352 K, T_real = 36.337352 K Potential energy = -5.63266\-0.05815 eV\-674.7927 K\-5610.6 J/mol Hamiltonian = -5.177728\-0.053453 eV\-620.291829 K\-5157.4 J/mol System pressure = -0.852700\-35.726277 MPa Density = 0.686294\0.017384 1/A^3\28867.443251 mol/m^3 | 84.560 0.000 0.000 | | -36.184 -0.763 0.237 | H(A) = | 0.000 84.560 0.000 | t(MPa) = | -0.763 -34.222 0.697 | | 0.000 0.000 84.560 | | 0.237 0.697 -36.773 | | 319.5 282.1 75.4 -187.5 -264.0 -136.5 | | 282.1 82.4 245.4 130.7 -17.1 -157.8 | C(MPa) = | 75.4 245.4 325.0 -72.2 42.6 -207.1 | | -187.5 130.7 -72.2 395.8 -101.2 -13.9 | | -264.0 -17.1 42.6 -101.2 -328.2 255.2 | | -136.5 -157.8 -207.1 -13.9 255.2 -303.3 | Bin-particle list (0.035 Mbytes allocated, 54.0 per bin): max = 56, min = 0, avg occup. = 31.0 = 57.3%, fluc = 16.68. Particle-particle list (1.438 Mbytes allocated, 71.0 per particle): max = 82, min = 14, avg occup. = 54.1 = 76.1%, fluc = 11.25. Re-anchoring rate = 0.002893 /atom/step. |strain| in (1.0000 0.0000 0.0000) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 78273) | 25.009756 0.000000 0.000000 | H = | 0.000000 25.009756 0.000000 | => reference state | 0.000000 0.000000 25.009756 | is divided into 8 x 8 x 8 = 512 bins, of thicknesses (3.126 3.126 3.126) * sqrt(1-2*0.020) >= RLIST = 3.018. KB = 80000, T_md = 36.021984 K, T_real = 36.021984 K Potential energy = -5.62305\-0.05805 eV\-673.6412 K\-5601.0 J/mol Hamiltonian = -5.172064\-0.053394 eV\-619.613301 K\-5151.8 J/mol System pressure = -0.807356\-33.826451 MPa Density = 0.672882\0.017045 1/A^3\28303.274812 mol/m^3 | 85.120 0.000 0.000 | | -31.221 -1.768 -1.169 | H(A) = | 0.000 85.120 0.000 | t(MPa) = | -1.768 -33.546 1.380 | | 0.000 0.000 85.120 | | -1.169 1.380 -36.713 | | -754.1 84.8 245.9 -843.3 296.4 1163.4 | | 84.8 449.2 286.5 -10.9 -33.6 472.2 | C(MPa) = | 245.9 286.5 769.7 43.4 -68.5 13.4 | | -843.3 -10.9 43.4 -371.6 324.0 518.6 | | 296.4 -33.6 -68.5 324.0 -84.1 -238.1 | | 1163.4 472.2 13.4 518.6 -238.1 -1544.4 | Bin-particle list (0.038 Mbytes allocated, 39.0 per bin): max = 36, min = 0, avg occup. = 20.7 = 53.2%, fluc = 11.93. Particle-particle list (1.377 Mbytes allocated, 68.0 per particle): max = 83, min = 17, avg occup. = 53.9 = 79.3%, fluc = 11.33. Re-anchoring rate = 0.002821 /atom/step. KB = 84000, T_md = 36.488169 K, T_real = 36.488169 K Potential energy = -5.64459\-0.05827 eV\-676.2224 K\-5622.5 J/mol Hamiltonian = -5.187774\-0.053557 eV\-621.495281 K\-5167.4 J/mol System pressure = -0.757518\-31.738383 MPa Density = 0.659816\0.016714 1/A^3\27753.712160 mol/m^3 | 85.680 0.000 0.000 | | -26.929 -1.079 0.639 | H(A) = | 0.000 85.680 0.000 | t(MPa) = | -1.079 -31.333 1.257 | | 0.000 0.000 85.680 | | 0.639 1.257 -36.953 | | -5533.4 -3140.7 1140.4 747.9 -209.8 -1738.0 | | -3140.7 -1271.1 742.8 653.6 -312.8 -1038.7 | C(MPa) = | 1140.4 742.8 385.8 29.7 20.9 391.8 | | 747.9 653.6 29.7 32.8 47.9 492.9 | | -209.8 -312.8 20.9 47.9 -718.2 -756.0 | | -1738.0 -1038.7 391.8 492.9 -756.0 -1682.7 | Bin-particle list (0.038 Mbytes allocated, 39.0 per bin): max = 38, min = 0, avg occup. = 20.7 = 53.2%, fluc = 12.40. Particle-particle list (1.377 Mbytes allocated, 68.0 per particle): max = 82, min = 14, avg occup. = 54.1 = 79.5%, fluc = 11.38. Re-anchoring rate = 0.002872 /atom/step. KB = 88000, T_md = 35.727146 K, T_real = 35.727146 K Potential energy = -5.61557\-0.05797 eV\-672.7454 K\-5593.5 J/mol Hamiltonian = -5.168278\-0.053355 eV\-619.159695 K\-5148.0 J/mol System pressure = -0.787688\-33.002439 MPa Density = 0.647087\0.016391 1/A^3\27218.285673 mol/m^3 | 86.240 0.000 0.000 | | -28.435 -0.872 -0.254 | H(A) = | 0.000 86.240 0.000 | t(MPa) = | -0.872 -31.702 2.369 | | 0.000 0.000 86.240 | | -0.254 2.369 -38.870 | | -316.6 718.6 486.6 -202.5 262.8 308.8 | | 718.6 299.9 -355.7 158.8 -654.7 -206.4 | C(MPa) = | 486.6 -355.7 -16.3 368.9 -921.5 -149.7 | | -202.5 158.8 368.9 -135.2 1.6 144.8 | | 262.8 -654.7 -921.5 1.6 -1394.1 -129.3 | | 308.8 -206.4 -149.7 144.8 -129.3 128.7 | Bin-particle list (0.038 Mbytes allocated, 39.0 per bin): max = 39, min = 0, avg occup. = 20.7 = 53.2%, fluc = 12.62. Particle-particle list (1.377 Mbytes allocated, 68.0 per particle): max = 83, min = 15, avg occup. = 53.8 = 79.0%, fluc = 11.52. Re-anchoring rate = 0.002828 /atom/step. |strain| in (1.0000 0.0000 0.0000) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 88795) | 25.442379 0.000000 0.000000 | H = | 0.000000 25.442379 0.000000 | => reference state | 0.000000 0.000000 25.442379 | is divided into 8 x 8 x 8 = 512 bins, of thicknesses (3.180 3.180 3.180) * sqrt(1-2*0.020) >= RLIST = 3.018. KB = 92000, T_md = 36.004528 K, T_real = 36.004528 K Potential energy = -5.61061\-0.05792 eV\-672.1516 K\-5588.6 J/mol Hamiltonian = -5.159849\-0.053268 eV\-618.149907 K\-5139.6 J/mol System pressure = -0.773094\-32.390981 MPa Density = 0.634683\0.016077 1/A^3\26696.543737 mol/m^3 | 86.800 0.000 0.000 | | -24.596 -3.053 -0.055 | H(A) = | 0.000 86.800 0.000 | t(MPa) = | -3.053 -32.271 1.929 | | 0.000 0.000 86.800 | | -0.055 1.929 -40.306 | | -9351.4 -2657.0 765.3 1900.5 -1867.8 52.1 | | -2657.0 -174.9 399.0 578.3 -492.1 26.0 | C(MPa) = | 765.3 399.0 714.8 -20.9 20.2 -15.3 | | 1900.5 578.3 -20.9 -108.9 497.4 210.8 | | -1867.8 -492.1 20.2 497.4 -851.5 -20.3 | | 52.1 26.0 -15.3 210.8 -20.3 -239.3 | Bin-particle list (0.038 Mbytes allocated, 39.0 per bin): max = 38, min = 0, avg occup. = 20.7 = 53.2%, fluc = 13.07. Particle-particle list (1.336 Mbytes allocated, 66.0 per particle): max = 83, min = 13, avg occup. = 53.6 = 81.2%, fluc = 11.47. Re-anchoring rate = 0.002851 /atom/step. KB = 96000, T_md = 36.034549 K, T_real = 36.034549 K Potential energy = -5.61768\-0.05799 eV\-672.9984 K\-5595.7 J/mol Hamiltonian = -5.166541\-0.053337 eV\-618.951667 K\-5146.3 J/mol System pressure = -0.682785\-28.607214 MPa Density = 0.622594\0.015771 1/A^3\26188.051939 mol/m^3 | 87.360 0.000 0.000 | | -21.409 -0.682 1.586 | H(A) = | 0.000 87.360 0.000 | t(MPa) = | -0.682 -28.180 4.012 | | 0.000 0.000 87.360 | | 1.586 4.012 -36.232 | | -3365.9 -2174.6 -2794.2 -783.7 491.8 -889.9 | | -2174.6 -1225.0 -2544.3 -1405.0 256.9 -1030.9 | C(MPa) = | -2794.2 -2544.3 -4058.3 -3147.7 -133.6 -1237.4 | | -783.7 -1405.0 -3147.7 -2564.5 18.2 -837.1 | | 491.8 256.9 -133.6 18.2 -816.9 -94.8 | | -889.9 -1030.9 -1237.4 -837.1 -94.8 -325.2 | Bin-particle list (0.038 Mbytes allocated, 39.0 per bin): max = 39, min = 0, avg occup. = 20.7 = 53.2%, fluc = 13.48. Particle-particle list (1.336 Mbytes allocated, 66.0 per particle): max = 86, min = 12, avg occup. = 53.8 = 81.5%, fluc = 11.52. Re-anchoring rate = 0.002897 /atom/step. |strain| in (1.0000 0.0000 0.0000) direction is now greater than MAX_STRAIN = 0.020000, repartition the system... The current (step = 99575) | 25.885609 0.000000 0.000000 | H = | 0.000000 25.885609 0.000000 | => reference state | 0.000000 0.000000 25.885609 | is divided into 8 x 8 x 8 = 512 bins, of thicknesses (3.236 3.236 3.236) * sqrt(1-2*0.020) >= RLIST = 3.018. end time = Wed Mar 31 05:58:43 EST 1999