# # MD3glue: a minimal molecular dynamics program, using a glue model for Al # # MD3GLUE Test Run # Input sample: md3glue_sample0.txt # (only positions read from file) # Output sample: md3glue_sample1.txt # Number of steps: 100, time step: 0.0032, total time: 0.3200 # Number of atoms: 4000 # Box size: 30.000000 30.000000 30.000000, Volume: 27000.000 # Density: 0.148148 (unchanged) # Free evolution run. # Skin: 0.5000 , maximum neighbor list length: 400000 # # Step Temperature Kinetic Potential Total Energy Pressure # ----- ------------ ------------ ------------ ------------ ------------ # Neighbor list update .. 276960 indexes in list 1 0.20 0.000025 4.686478 4.686503 4.135896 2 1.76 0.000227 4.686249 4.686476 4.135884 3 4.88 0.000630 4.685792 4.686422 4.135859 4 9.54 0.001234 4.685108 4.686341 4.135822 5 15.75 0.002035 4.684199 4.686234 4.135773 6 23.47 0.003034 4.683067 4.686100 4.135711 7 32.69 0.004225 4.681715 4.685941 4.135636 8 43.38 0.005608 4.680148 4.685756 4.135549 9 55.52 0.007176 4.678369 4.685545 4.135448 10 69.06 0.008927 4.676383 4.685311 4.135335 11 83.98 0.010856 4.674196 4.685052 4.135208 12 100.24 0.012957 4.671813 4.684770 4.135067 13 117.78 0.015224 4.669242 4.684465 4.134913 14 136.56 0.017651 4.666488 4.684139 4.134746 15 156.52 0.020232 4.663560 4.683792 4.134564 16 177.63 0.022960 4.660465 4.683425 4.134367 17 199.81 0.025827 4.657211 4.683038 4.134157 18 223.00 0.028826 4.653809 4.682634 4.133932 19 247.15 0.031947 4.650265 4.682213 4.133693 20 272.19 0.035184 4.646592 4.681775 4.133440 21 298.05 0.038526 4.642797 4.681323 4.133172 22 324.66 0.041966 4.638891 4.680857 4.132889 23 351.95 0.045493 4.634886 4.680379 4.132591 24 379.84 0.049099 4.630790 4.679889 4.132279 25 408.27 0.052773 4.626616 4.679390 4.131952 26 437.15 0.056506 4.622375 4.678881 4.131611 27 466.40 0.060287 4.618078 4.678365 4.131255 28 495.96 0.064108 4.613736 4.677843 4.130884 29 525.73 0.067956 4.609361 4.677317 4.130500 30 555.64 0.071823 4.604964 4.676786 4.130103 31 585.62 0.075697 4.600557 4.676254 4.129692 32 615.57 0.079569 4.596151 4.675720 4.129269 33 645.43 0.083429 4.591758 4.675187 4.128835 34 675.11 0.087266 4.587390 4.674656 4.128390 35 704.55 0.091070 4.583058 4.674128 4.127937 36 733.65 0.094832 4.578773 4.673605 4.127473 37 762.35 0.098541 4.574546 4.673088 4.127002 38 790.57 0.102189 4.570388 4.672577 4.126522 39 818.23 0.105766 4.566309 4.672075 4.126035 40 845.28 0.109262 4.562321 4.671582 4.125543 41 871.64 0.112669 4.558432 4.671101 4.125044 42 897.24 0.115978 4.554652 4.670631 4.124543 43 922.03 0.119182 4.550992 4.670174 4.124040 44 945.93 0.122272 4.547460 4.669732 4.123537 45 968.89 0.125240 4.544064 4.669304 4.123034 46 990.87 0.128080 4.540813 4.668893 4.122534 47 1011.79 0.130785 4.537715 4.668500 4.122037 48 1031.62 0.133348 4.534776 4.668124 4.121544 49 1050.31 0.135764 4.532004 4.667768 4.121056 50 1067.82 0.138027 4.529404 4.667431 4.120577 51 1084.11 0.140132 4.526983 4.667115 4.120106 52 1099.14 0.142075 4.524746 4.666821 4.119644 53 1112.88 0.143852 4.522697 4.666549 4.119193 54 1125.31 0.145459 4.520840 4.666299 4.118756 55 1136.40 0.146893 4.519180 4.666072 4.118333 56 1146.14 0.148151 4.517718 4.665870 4.117921 57 1154.51 0.149233 4.516458 4.665691 4.117524 58 1161.49 0.150135 4.515401 4.665537 4.117141 59 1167.09 0.150858 4.514548 4.665407 4.116774 60 1171.29 0.151402 4.513900 4.665302 4.116420 61 1174.10 0.151765 4.513457 4.665222 4.116082 62 1175.52 0.151948 4.513218 4.665167 4.115760 63 1175.56 0.151954 4.513182 4.665136 4.115455 64 1174.24 0.151783 4.513348 4.665131 4.115168 65 1171.57 0.151438 4.513712 4.665150 4.114899 66 1167.57 0.150921 4.514272 4.665193 4.114647 67 1162.26 0.150235 4.515025 4.665259 4.114412 68 1155.68 0.149384 4.515966 4.665350 4.114196 69 1147.85 0.148372 4.517091 4.665463 4.113997 70 1138.80 0.147203 4.518395 4.665598 4.113815 71 1128.59 0.145882 4.519873 4.665755 4.113649 72 1117.24 0.144415 4.521518 4.665933 4.113498 73 1104.80 0.142807 4.523324 4.666131 4.113364 74 1091.31 0.141064 4.525284 4.666348 4.113246 75 1076.83 0.139192 4.527391 4.666583 4.113144 76 1061.41 0.137199 4.529637 4.666836 4.113056 77 1045.10 0.135090 4.532014 4.667104 4.112984 78 1027.96 0.132875 4.534514 4.667389 4.112927 79 1010.04 0.130559 4.537128 4.667687 4.112884 80 991.41 0.128151 4.539848 4.667999 4.112855 81 972.13 0.125658 4.542664 4.668322 4.112841 82 952.26 0.123090 4.545566 4.668656 4.112840 83 931.87 0.120454 4.548545 4.668999 4.112854 84 911.01 0.117758 4.551592 4.669350 4.112880 85 889.77 0.115012 4.554697 4.669709 4.112919 86 868.20 0.112224 4.557849 4.670073 4.112970 87 846.37 0.109402 4.561039 4.670441 4.113030 88 824.35 0.106556 4.564256 4.670813 4.113100 89 802.21 0.103695 4.567491 4.671186 4.113177 # Neighbor list update .. 278367 indexes in list 90 780.02 0.100826 4.570734 4.671560 4.113261 91 757.84 0.097959 4.573974 4.671934 4.113354 92 735.75 0.095103 4.577202 4.672305 4.113455 93 713.79 0.092266 4.580408 4.672674 4.113562 94 692.06 0.089456 4.583583 4.673038 4.113674 95 670.59 0.086681 4.586716 4.673397 4.113792 96 649.47 0.083951 4.589799 4.673750 4.113914 97 628.75 0.081272 4.592823 4.674095 4.114038 98 608.48 0.078653 4.595778 4.674431 4.114166 99 588.74 0.076100 4.598657 4.674758 4.114297 100 569.56 0.073622 4.601451 4.675074 4.114429 # # Means 721.99 0.093325 4.580007 4.673332 4.122533