11 October 2011 11:15:16 AM MD C version A molecular dynamics program. NP, the number of particles in the simulation is 500 STEP_NUM, the number of time steps, is 100 DT, the size of each time step, is 0.000100 Initialize positions, velocities, and accelerations. Compute initial forces and energies. Initial Total energy = 124433.847243 At each step, we report the potential and kinetic energies. The sum of these energies should be a constant. As an accuracy check, we also print the relative error in the total energy. Step Potential Kinetic (P+K-E0)/E0 Energy Energy Energy Error 1 124433.847243 0.000000 0.000000e+00 2 124433.847243 0.000002 1.387085e-11 3 124433.847230 0.000016 1.386933e-11 4 124433.847202 0.000043 1.387178e-11 5 124433.847161 0.000085 1.386979e-11 6 124433.847105 0.000140 1.387085e-11 7 124433.847036 0.000209 1.386979e-11 8 124433.846953 0.000292 1.386722e-11 9 124433.846857 0.000388 1.386816e-11 10 124433.846746 0.000499 1.386933e-11 11 124433.846622 0.000623 1.386839e-11 12 124433.846484 0.000761 1.386851e-11 13 124433.846332 0.000913 1.387061e-11 14 124433.846166 0.001079 1.386535e-11 15 124433.845987 0.001258 1.386547e-11 16 124433.845794 0.001452 1.386476e-11 17 124433.845586 0.001659 1.386780e-11 18 124433.845366 0.001880 1.386570e-11 19 124433.845131 0.002114 1.386383e-11 20 124433.844882 0.002363 1.386020e-11 21 124433.844620 0.002625 1.386114e-11 22 124433.844344 0.002901 1.385822e-11 23 124433.844054 0.003191 1.385728e-11 24 124433.843750 0.003495 1.385611e-11 25 124433.843432 0.003813 1.385389e-11 26 124433.843101 0.004144 1.385202e-11 27 124433.842756 0.004489 1.385061e-11 28 124433.842397 0.004848 1.384407e-11 29 124433.842024 0.005221 1.383915e-11 30 124433.841637 0.005608 1.383635e-11 31 124433.841237 0.006008 1.383869e-11 32 124433.840823 0.006423 1.383120e-11 33 124433.840395 0.006851 1.382991e-11 34 124433.839953 0.007292 1.382746e-11 35 124433.839497 0.007748 1.381904e-11 36 124433.839028 0.008218 1.381319e-11 37 124433.838544 0.008701 1.381226e-11 38 124433.838047 0.009198 1.380477e-11 39 124433.837536 0.009709 1.379577e-11 40 124433.837012 0.010234 1.379238e-11 41 124433.836473 0.010772 1.378933e-11 42 124433.835921 0.011324 1.378162e-11 43 124433.835355 0.011891 1.377659e-11 44 124433.834775 0.012471 1.376934e-11 45 124433.834181 0.013064 1.376045e-11 46 124433.833573 0.013672 1.375261e-11 47 124433.832952 0.014293 1.374454e-11 48 124433.832317 0.014929 1.373624e-11 49 124433.831668 0.015578 1.372525e-11 50 124433.831005 0.016240 1.371893e-11 51 124433.830328 0.016917 1.370724e-11 52 124433.829638 0.017607 1.369777e-11 53 124433.828933 0.018312 1.368666e-11 54 124433.828215 0.019030 1.367227e-11 55 124433.827484 0.019762 1.366444e-11 56 124433.826738 0.020507 1.365228e-11 57 124433.825978 0.021267 1.364245e-11 58 124433.825205 0.022040 1.362713e-11 59 124433.824418 0.022827 1.361497e-11 60 124433.823617 0.023628 1.360152e-11 61 124433.822802 0.024443 1.358784e-11 62 124433.821974 0.025271 1.357638e-11 63 124433.821131 0.026114 1.355849e-11 64 124433.820275 0.026970 1.354270e-11 65 124433.819405 0.027840 1.352843e-11 66 124433.818521 0.028724 1.351065e-11 67 124433.817624 0.029621 1.349124e-11 68 124433.816712 0.030533 1.347639e-11 69 124433.815787 0.031458 1.345394e-11 70 124433.814848 0.032397 1.343499e-11 71 124433.813895 0.033350 1.341687e-11 72 124433.812929 0.034317 1.339675e-11 73 124433.811948 0.035297 1.337687e-11 74 124433.810954 0.036291 1.335863e-11 75 124433.809946 0.037300 1.333594e-11 76 124433.808924 0.038321 1.331349e-11 77 124433.807888 0.039357 1.329045e-11 78 124433.806838 0.040407 1.326191e-11 79 124433.805775 0.041470 1.324449e-11 80 124433.804698 0.042547 1.321502e-11 81 124433.803607 0.043638 1.319198e-11 82 124433.802502 0.044743 1.316567e-11 83 124433.801383 0.045862 1.313924e-11 84 124433.800251 0.046994 1.311187e-11 85 124433.799105 0.048140 1.308533e-11 86 124433.797945 0.049300 1.305656e-11 87 124433.796771 0.050474 1.302475e-11 88 124433.795583 0.051662 1.299516e-11 89 124433.794382 0.052864 1.296593e-11 90 124433.793166 0.054079 1.293564e-11 91 124433.791937 0.055308 1.289833e-11 92 124433.790694 0.056551 1.287132e-11 93 124433.789437 0.057808 1.283249e-11 94 124433.788167 0.059078 1.280314e-11 95 124433.786882 0.060363 1.276314e-11 96 124433.785584 0.061661 1.272864e-11 97 124433.784272 0.062973 1.269239e-11 98 124433.782946 0.064299 1.265672e-11 99 124433.781606 0.065639 1.261567e-11 100 124433.780253 0.066992 1.257603e-11 Elapsed cpu time for main computation: 3.837715 seconds. MD Normal end of execution. 11 October 2011 11:15:19 AM 11 October 2011 11:15:19 AM MD C version A molecular dynamics program. NP, the number of particles in the simulation is 500 STEP_NUM, the number of time steps, is 100 DT, the size of each time step, is 0.000100 Initialize positions, velocities, and accelerations. Compute initial forces and energies. Initial Total energy = 124433.847243 At each step, we report the potential and kinetic energies. The sum of these energies should be a constant. As an accuracy check, we also print the relative error in the total energy. Step Potential Kinetic (P+K-E0)/E0 Energy Energy Energy Error 1 124433.847243 0.000000 0.000000e+00 2 124433.847243 0.000002 1.387085e-11 3 124433.847230 0.000016 1.386956e-11 4 124433.847202 0.000043 1.386933e-11 5 124433.847161 0.000085 1.386956e-11 6 124433.847105 0.000140 1.386933e-11 7 124433.847036 0.000209 1.387003e-11 8 124433.846953 0.000292 1.386921e-11 9 124433.846857 0.000388 1.386886e-11 10 124433.846746 0.000499 1.386933e-11 11 124433.846622 0.000623 1.387049e-11 12 124433.846484 0.000761 1.386839e-11 13 124433.846332 0.000913 1.386874e-11 14 124433.846166 0.001079 1.386734e-11 15 124433.845987 0.001258 1.386804e-11 16 124433.845794 0.001452 1.386488e-11 17 124433.845586 0.001659 1.386348e-11 18 124433.845366 0.001880 1.386266e-11 19 124433.845131 0.002114 1.386278e-11 20 124433.844882 0.002363 1.386149e-11 21 124433.844620 0.002625 1.385962e-11 22 124433.844344 0.002901 1.385962e-11 23 124433.844054 0.003191 1.385588e-11 24 124433.843750 0.003495 1.385377e-11 25 124433.843432 0.003813 1.385237e-11 26 124433.843101 0.004144 1.385120e-11 27 124433.842756 0.004489 1.384664e-11 28 124433.842397 0.004848 1.384488e-11 29 124433.842024 0.005221 1.384383e-11 30 124433.841637 0.005608 1.383927e-11 31 124433.841237 0.006008 1.383459e-11 32 124433.840823 0.006423 1.383377e-11 33 124433.840395 0.006851 1.382933e-11 34 124433.839953 0.007292 1.382360e-11 35 124433.839497 0.007748 1.381834e-11 36 124433.839028 0.008218 1.381448e-11 37 124433.838544 0.008701 1.381003e-11 38 124433.838047 0.009198 1.380653e-11 39 124433.837536 0.009709 1.379928e-11 40 124433.837012 0.010234 1.379483e-11 41 124433.836473 0.010772 1.378735e-11 42 124433.835921 0.011324 1.378208e-11 43 124433.835355 0.011891 1.377483e-11 44 124433.834775 0.012471 1.376840e-11 45 124433.834181 0.013064 1.375963e-11 46 124433.833573 0.013672 1.375296e-11 47 124433.832952 0.014293 1.374396e-11 48 124433.832317 0.014929 1.373648e-11 49 124433.831668 0.015578 1.372712e-11 50 124433.831005 0.016240 1.371835e-11 51 124433.830328 0.016917 1.370806e-11 52 124433.829638 0.017607 1.369636e-11 53 124433.828933 0.018312 1.368677e-11 54 124433.828215 0.019030 1.367520e-11 55 124433.827484 0.019762 1.366397e-11 56 124433.826738 0.020507 1.365286e-11 57 124433.825978 0.021267 1.364128e-11 58 124433.825205 0.022040 1.362678e-11 59 124433.824418 0.022827 1.361357e-11 60 124433.823617 0.023628 1.360211e-11 61 124433.822802 0.024443 1.358632e-11 62 124433.821974 0.025271 1.357369e-11 63 124433.821131 0.026114 1.355673e-11 64 124433.820275 0.026970 1.354188e-11 65 124433.819405 0.027840 1.352679e-11 66 124433.818521 0.028724 1.350843e-11 67 124433.817624 0.029621 1.349183e-11 68 124433.816712 0.030533 1.347440e-11 69 124433.815787 0.031458 1.345476e-11 70 124433.814848 0.032397 1.343827e-11 71 124433.813895 0.033350 1.341955e-11 72 124433.812929 0.034317 1.339886e-11 73 124433.811948 0.035297 1.337722e-11 74 124433.810954 0.036291 1.335711e-11 75 124433.809946 0.037300 1.333687e-11 76 124433.808924 0.038321 1.331313e-11 77 124433.807888 0.039357 1.328998e-11 78 124433.806838 0.040407 1.326741e-11 79 124433.805775 0.041470 1.324273e-11 80 124433.804698 0.042547 1.321899e-11 81 124433.803607 0.043638 1.319198e-11 82 124433.802502 0.044743 1.316497e-11 83 124433.801383 0.045862 1.313935e-11 84 124433.800251 0.046994 1.311059e-11 85 124433.799105 0.048140 1.308439e-11 86 124433.797945 0.049300 1.305574e-11 87 124433.796771 0.050474 1.302732e-11 88 124433.795583 0.051662 1.299656e-11 89 124433.794382 0.052864 1.296405e-11 90 124433.793166 0.054079 1.293412e-11 91 124433.791937 0.055308 1.290137e-11 92 124433.790694 0.056551 1.286828e-11 93 124433.789437 0.057808 1.283401e-11 94 124433.788167 0.059078 1.279951e-11 95 124433.786882 0.060363 1.276572e-11 96 124433.785584 0.061661 1.272911e-11 97 124433.784272 0.062973 1.269157e-11 98 124433.782946 0.064299 1.265415e-11 99 124433.781606 0.065639 1.261684e-11 100 124433.780253 0.066992 1.257743e-11 Elapsed cpu time for main computation: 1.986415 seconds. MD Normal end of execution. 11 October 2011 11:15:21 AM 11 October 2011 11:15:21 AM MD C version A molecular dynamics program. NP, the number of particles in the simulation is 500 STEP_NUM, the number of time steps, is 100 DT, the size of each time step, is 0.000100 Initialize positions, velocities, and accelerations. Compute initial forces and energies. Initial Total energy = 124433.847243 At each step, we report the potential and kinetic energies. The sum of these energies should be a constant. As an accuracy check, we also print the relative error in the total energy. Step Potential Kinetic (P+K-E0)/E0 Energy Energy Energy Error 1 124433.847243 0.000000 0.000000e+00 2 124433.847243 0.000002 1.387085e-11 3 124433.847230 0.000016 1.387049e-11 4 124433.847202 0.000043 1.387049e-11 5 124433.847161 0.000085 1.387014e-11 6 124433.847105 0.000140 1.386991e-11 7 124433.847036 0.000209 1.387038e-11 8 124433.846953 0.000292 1.387108e-11 9 124433.846857 0.000388 1.387003e-11 10 124433.846746 0.000499 1.386956e-11 11 124433.846622 0.000623 1.386956e-11 12 124433.846484 0.000761 1.386921e-11 13 124433.846332 0.000913 1.386909e-11 14 124433.846166 0.001079 1.386734e-11 15 124433.845987 0.001258 1.386816e-11 16 124433.845794 0.001452 1.386617e-11 17 124433.845586 0.001659 1.386593e-11 18 124433.845366 0.001880 1.386430e-11 19 124433.845131 0.002114 1.386324e-11 20 124433.844882 0.002363 1.386278e-11 21 124433.844620 0.002625 1.386091e-11 22 124433.844344 0.002901 1.385880e-11 23 124433.844054 0.003191 1.385810e-11 24 124433.843750 0.003495 1.385623e-11 25 124433.843432 0.003813 1.385342e-11 26 124433.843101 0.004144 1.385120e-11 27 124433.842756 0.004489 1.384746e-11 28 124433.842397 0.004848 1.384535e-11 29 124433.842024 0.005221 1.384336e-11 30 124433.841637 0.005608 1.384056e-11 31 124433.841237 0.006008 1.383693e-11 32 124433.840823 0.006423 1.383296e-11 33 124433.840395 0.006851 1.382933e-11 34 124433.839953 0.007292 1.382489e-11 35 124433.839497 0.007748 1.382056e-11 36 124433.839028 0.008218 1.381647e-11 37 124433.838544 0.008701 1.381097e-11 38 124433.838047 0.009198 1.380617e-11 39 124433.837536 0.009709 1.380044e-11 40 124433.837012 0.010234 1.379460e-11 41 124433.836473 0.010772 1.378875e-11 42 124433.835921 0.011324 1.378220e-11 43 124433.835355 0.011891 1.377589e-11 44 124433.834775 0.012471 1.376770e-11 45 124433.834181 0.013064 1.376033e-11 46 124433.833573 0.013672 1.375273e-11 47 124433.832952 0.014293 1.374490e-11 48 124433.832317 0.014929 1.373612e-11 49 124433.831668 0.015578 1.372735e-11 50 124433.831005 0.016240 1.371765e-11 51 124433.830328 0.016917 1.370888e-11 52 124433.829638 0.017607 1.369835e-11 53 124433.828933 0.018312 1.368736e-11 54 124433.828215 0.019030 1.367695e-11 55 124433.827484 0.019762 1.366526e-11 56 124433.826738 0.020507 1.365286e-11 57 124433.825978 0.021267 1.364140e-11 58 124433.825205 0.022040 1.362842e-11 59 124433.824418 0.022827 1.361567e-11 60 124433.823617 0.023628 1.360176e-11 61 124433.822802 0.024443 1.358749e-11 62 124433.821974 0.025271 1.357392e-11 63 124433.821131 0.026114 1.355837e-11 64 124433.820275 0.026970 1.354317e-11 65 124433.819405 0.027840 1.352726e-11 66 124433.818521 0.028724 1.350984e-11 67 124433.817624 0.029621 1.349265e-11 68 124433.816712 0.030533 1.347510e-11 69 124433.815787 0.031458 1.345756e-11 70 124433.814848 0.032397 1.343780e-11 71 124433.813895 0.033350 1.341897e-11 72 124433.812929 0.034317 1.339967e-11 73 124433.811948 0.035297 1.337792e-11 74 124433.810954 0.036291 1.335676e-11 75 124433.809946 0.037300 1.333512e-11 76 124433.808924 0.038321 1.331372e-11 77 124433.807888 0.039357 1.329092e-11 78 124433.806838 0.040407 1.326788e-11 79 124433.805775 0.041470 1.324262e-11 80 124433.804698 0.042547 1.321876e-11 81 124433.803607 0.043638 1.319280e-11 82 124433.802502 0.044743 1.316789e-11 83 124433.801383 0.045862 1.314076e-11 84 124433.800251 0.046994 1.311246e-11 85 124433.799105 0.048140 1.308498e-11 86 124433.797945 0.049300 1.305667e-11 87 124433.796771 0.050474 1.302791e-11 88 124433.795583 0.051662 1.299633e-11 89 124433.794382 0.052864 1.296581e-11 90 124433.793166 0.054079 1.293505e-11 91 124433.791937 0.055308 1.290219e-11 92 124433.790694 0.056551 1.286991e-11 93 124433.789437 0.057808 1.283588e-11 94 124433.788167 0.059078 1.280127e-11 95 124433.786882 0.060363 1.276630e-11 96 124433.785584 0.061661 1.273005e-11 97 124433.784272 0.062973 1.269333e-11 98 124433.782946 0.064299 1.265590e-11 99 124433.781606 0.065639 1.261778e-11 100 124433.780253 0.066992 1.257837e-11 Elapsed cpu time for main computation: 1.084197 seconds. MD Normal end of execution. 11 October 2011 11:15:23 AM 11 October 2011 11:15:23 AM MD C version A molecular dynamics program. NP, the number of particles in the simulation is 500 STEP_NUM, the number of time steps, is 100 DT, the size of each time step, is 0.000100 Initialize positions, velocities, and accelerations. Compute initial forces and energies. Initial Total energy = 124433.847243 At each step, we report the potential and kinetic energies. The sum of these energies should be a constant. As an accuracy check, we also print the relative error in the total energy. Step Potential Kinetic (P+K-E0)/E0 Energy Energy Energy Error 1 124433.847243 0.000000 0.000000e+00 2 124433.847243 0.000002 1.387085e-11 3 124433.847230 0.000016 1.387108e-11 4 124433.847202 0.000043 1.387061e-11 5 124433.847161 0.000085 1.387073e-11 6 124433.847105 0.000140 1.387085e-11 7 124433.847036 0.000209 1.387061e-11 8 124433.846953 0.000292 1.387061e-11 9 124433.846857 0.000388 1.387026e-11 10 124433.846746 0.000499 1.387026e-11 11 124433.846622 0.000623 1.386979e-11 12 124433.846484 0.000761 1.386956e-11 13 124433.846332 0.000913 1.386886e-11 14 124433.846166 0.001079 1.386851e-11 15 124433.845987 0.001258 1.386792e-11 16 124433.845794 0.001452 1.386722e-11 17 124433.845586 0.001659 1.386628e-11 18 124433.845366 0.001880 1.386535e-11 19 124433.845131 0.002114 1.386371e-11 20 124433.844882 0.002363 1.386278e-11 21 124433.844620 0.002625 1.386149e-11 22 124433.844344 0.002901 1.385950e-11 23 124433.844054 0.003191 1.385810e-11 24 124433.843750 0.003495 1.385588e-11 25 124433.843432 0.003813 1.385401e-11 26 124433.843101 0.004144 1.385178e-11 27 124433.842756 0.004489 1.384933e-11 28 124433.842397 0.004848 1.384617e-11 29 124433.842024 0.005221 1.384348e-11 30 124433.841637 0.005608 1.384044e-11 31 124433.841237 0.006008 1.383740e-11 32 124433.840823 0.006423 1.383342e-11 33 124433.840395 0.006851 1.382886e-11 34 124433.839953 0.007292 1.382535e-11 35 124433.839497 0.007748 1.382114e-11 36 124433.839028 0.008218 1.381658e-11 37 124433.838544 0.008701 1.381179e-11 38 124433.838047 0.009198 1.380653e-11 39 124433.837536 0.009709 1.380126e-11 40 124433.837012 0.010234 1.379507e-11 41 124433.836473 0.010772 1.378898e-11 42 124433.835921 0.011324 1.378232e-11 43 124433.835355 0.011891 1.377554e-11 44 124433.834775 0.012471 1.376864e-11 45 124433.834181 0.013064 1.376127e-11 46 124433.833573 0.013672 1.375320e-11 47 124433.832952 0.014293 1.374513e-11 48 124433.832317 0.014929 1.373671e-11 49 124433.831668 0.015578 1.372782e-11 50 124433.831005 0.016240 1.371835e-11 51 124433.830328 0.016917 1.370911e-11 52 124433.829638 0.017607 1.369882e-11 53 124433.828933 0.018312 1.368783e-11 54 124433.828215 0.019030 1.367742e-11 55 124433.827484 0.019762 1.366607e-11 56 124433.826738 0.020507 1.365450e-11 57 124433.825978 0.021267 1.364187e-11 58 124433.825205 0.022040 1.362889e-11 59 124433.824418 0.022827 1.361591e-11 60 124433.823617 0.023628 1.360234e-11 61 124433.822802 0.024443 1.358831e-11 62 124433.821974 0.025271 1.357345e-11 63 124433.821131 0.026114 1.355860e-11 64 124433.820275 0.026970 1.354317e-11 65 124433.819405 0.027840 1.352703e-11 66 124433.818521 0.028724 1.351019e-11 67 124433.817624 0.029621 1.349300e-11 68 124433.816712 0.030533 1.347569e-11 69 124433.815787 0.031458 1.345733e-11 70 124433.814848 0.032397 1.343850e-11 71 124433.813895 0.033350 1.341932e-11 72 124433.812929 0.034317 1.339909e-11 73 124433.811948 0.035297 1.337909e-11 74 124433.810954 0.036291 1.335757e-11 75 124433.809946 0.037300 1.333559e-11 76 124433.808924 0.038321 1.331384e-11 77 124433.807888 0.039357 1.329080e-11 78 124433.806838 0.040407 1.326811e-11 79 124433.805775 0.041470 1.324355e-11 80 124433.804698 0.042547 1.321876e-11 81 124433.803607 0.043638 1.319327e-11 82 124433.802502 0.044743 1.316777e-11 83 124433.801383 0.045862 1.314052e-11 84 124433.800251 0.046994 1.311374e-11 85 124433.799105 0.048140 1.308556e-11 86 124433.797945 0.049300 1.305691e-11 87 124433.796771 0.050474 1.302756e-11 88 124433.795583 0.051662 1.299738e-11 89 124433.794382 0.052864 1.296639e-11 90 124433.793166 0.054079 1.293529e-11 91 124433.791937 0.055308 1.290313e-11 92 124433.790694 0.056551 1.287003e-11 93 124433.789437 0.057808 1.283612e-11 94 124433.788167 0.059078 1.280220e-11 95 124433.786882 0.060363 1.276688e-11 96 124433.785584 0.061661 1.273028e-11 97 124433.784272 0.062973 1.269414e-11 98 124433.782946 0.064299 1.265672e-11 99 124433.781606 0.065639 1.261813e-11 100 124433.780253 0.066992 1.257884e-11 Elapsed cpu time for main computation: 0.894881 seconds. MD Normal end of execution. 11 October 2011 11:15:23 AM