Simulation Report of Li Ju on Fri Apr 9 15:34:19 1999 This is an MD simulation of 32000 particles using LJ6_12 pair potential with RCUT = 2.500 = 8.5125 A. There are 24 atoms other than "Ar of 39.9480 amu". altogether 2 different kinds will coexist: -------------------------------------- Type Mass(amu) Occurrences Ar 39.948 31976(99.92%) Ar 9999.000 24( 0.07%) -------------------------------------- And, we have found 24 atoms with nominal masses > 9999.000 AMU, and they will be treated as immobile. During the entire simulation (262144 x 0.0070 ps), there are 2 strain-triggered repartitions (MAX_STRAIN = 0.020), and 107743282 re-anchors, or 0.012844 /atom/step. The final average starts from step 262142 to 262144. The average MD temperature is 0.120124 = 14.390871 K, corresponding to a real temperature of 14.390871 K, with dT_md / dT_real = 1.000000. H[1][1] = 116.3062 A stress[1][1] = -24.4223 MPa H[1][2] = 0.0000 A stress[1][2] = -0.2335 MPa H[1][3] = 0.0000 A stress[1][3] = -0.8614 MPa H[2][1] = 0.0000 A stress[2][1] = -0.2335 MPa H[2][2] = 116.3062 A stress[2][2] = -25.4510 MPa H[2][3] = 0.0000 A stress[2][3] = 0.5573 MPa H[3][1] = 0.0000 A stress[3][1] = -0.8614 MPa H[3][2] = 0.0000 A stress[3][2] = 0.5573 MPa H[3][3] = 116.3062 A stress[3][3] = -25.3483 MPa Avg. density = 0.802957\0.020340 1/A^3\33774.625156 mol/m^3 Avg. pressure = -0.598453\-25.073881 MPa Avg. kinetic energy = 0.1800\0.0019 eV\21.6 K\179.3 J/mol Avg. potential energy = -5.8066\-0.0599 eV\-695.6 K\-5783.8 J/mol Avg. internal energy = -5.6265\-0.0581 eV\-674.1 K\-5604.4 J/mol Avg. enthalpy = -6.3718\-0.0658 eV\-763.3 K\-6346.8 J/mol | 2788.982 923.459 924.001 -0.410 -7.580 -0.765 | | 923.459 2770.496 924.298 1.885 -11.150 -6.609 | C(MPa) = | 924.001 924.298 2769.514 6.971 3.778 3.204 | | -0.410 1.885 6.971 928.294 3.349 -11.074 | | -7.580 -11.150 3.778 3.349 927.987 -0.539 | | -0.765 -6.609 3.204 -11.074 -0.539 927.508 | The finite stress bulk modulus BT = (c11+2*c12+p)/3 = 1533.031934 MPa The line thermal expansion coefficient alpha = 0.000061/K The heat capacity Cv = 0.312200 J/g/K = 12.472172 J/mol/K Cp = 0.312750 J/g/K = 12.494119 J/mol/K The self-diffusion coefficient D = -9.598400 10^(-10) m^2/s This simulation took 6 day, 17 hr, 13 min, 38.146 s -- or 2.214120 s/step, 0.069191 ms/step/particle. /usr/people/liju99/N/Data/data7.out