# # MD2: a minimal molecular dynamics program # # MD2 Test Run # Input sample: md2_sample0.txt # (only positions read from file) # Output sample: md2_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. # # Step Temperature Kinetic Potential Total Energy Pressure # ----- ------------ ------------ ------------ ------------ ------------ 1 0.000000 0.000000 -0.168363 -0.168363 -0.077946 2 0.000000 0.000000 -0.168364 -0.168363 -0.077946 3 0.000000 0.000001 -0.168364 -0.168363 -0.077946 4 0.000001 0.000001 -0.168365 -0.168363 -0.077946 5 0.000001 0.000002 -0.168366 -0.168363 -0.077946 6 0.000002 0.000003 -0.168367 -0.168363 -0.077947 7 0.000003 0.000005 -0.168368 -0.168363 -0.077947 8 0.000004 0.000006 -0.168369 -0.168363 -0.077947 9 0.000005 0.000008 -0.168371 -0.168363 -0.077947 10 0.000007 0.000010 -0.168373 -0.168363 -0.077948 11 0.000008 0.000012 -0.168375 -0.168363 -0.077948 12 0.000010 0.000014 -0.168378 -0.168363 -0.077949 13 0.000011 0.000017 -0.168380 -0.168363 -0.077949 14 0.000013 0.000020 -0.168383 -0.168363 -0.077950 15 0.000015 0.000023 -0.168386 -0.168363 -0.077950 16 0.000017 0.000026 -0.168390 -0.168363 -0.077951 17 0.000020 0.000030 -0.168393 -0.168363 -0.077951 18 0.000022 0.000033 -0.168397 -0.168363 -0.077952 19 0.000025 0.000037 -0.168401 -0.168363 -0.077953 20 0.000028 0.000042 -0.168405 -0.168363 -0.077953 21 0.000031 0.000046 -0.168409 -0.168363 -0.077954 22 0.000034 0.000051 -0.168414 -0.168363 -0.077955 23 0.000037 0.000055 -0.168419 -0.168363 -0.077956 24 0.000040 0.000060 -0.168424 -0.168363 -0.077957 25 0.000044 0.000066 -0.168429 -0.168363 -0.077958 26 0.000047 0.000071 -0.168435 -0.168363 -0.077959 27 0.000051 0.000077 -0.168440 -0.168363 -0.077960 28 0.000055 0.000083 -0.168446 -0.168363 -0.077961 29 0.000059 0.000089 -0.168452 -0.168363 -0.077962 30 0.000064 0.000096 -0.168459 -0.168363 -0.077963 31 0.000068 0.000102 -0.168465 -0.168363 -0.077964 32 0.000073 0.000109 -0.168472 -0.168363 -0.077966 33 0.000077 0.000116 -0.168479 -0.168363 -0.077967 34 0.000082 0.000123 -0.168487 -0.168363 -0.077968 35 0.000087 0.000131 -0.168494 -0.168363 -0.077970 36 0.000093 0.000139 -0.168502 -0.168363 -0.077971 37 0.000098 0.000147 -0.168510 -0.168363 -0.077973 38 0.000103 0.000155 -0.168518 -0.168363 -0.077974 39 0.000109 0.000163 -0.168527 -0.168363 -0.077976 40 0.000115 0.000172 -0.168536 -0.168363 -0.077977 41 0.000121 0.000181 -0.168544 -0.168363 -0.077979 42 0.000127 0.000190 -0.168554 -0.168363 -0.077981 43 0.000133 0.000200 -0.168563 -0.168363 -0.077982 44 0.000140 0.000209 -0.168573 -0.168363 -0.077984 45 0.000146 0.000219 -0.168583 -0.168363 -0.077986 46 0.000153 0.000229 -0.168593 -0.168363 -0.077988 47 0.000160 0.000240 -0.168603 -0.168363 -0.077990 48 0.000167 0.000250 -0.168614 -0.168363 -0.077991 49 0.000174 0.000261 -0.168625 -0.168363 -0.077993 50 0.000182 0.000272 -0.168636 -0.168363 -0.077995 51 0.000189 0.000284 -0.168647 -0.168363 -0.077997 52 0.000197 0.000295 -0.168659 -0.168363 -0.078000 53 0.000205 0.000307 -0.168670 -0.168363 -0.078002 54 0.000213 0.000319 -0.168683 -0.168363 -0.078004 55 0.000221 0.000332 -0.168695 -0.168363 -0.078006 56 0.000229 0.000344 -0.168707 -0.168363 -0.078008 57 0.000238 0.000357 -0.168720 -0.168363 -0.078011 58 0.000247 0.000370 -0.168733 -0.168363 -0.078013 59 0.000256 0.000383 -0.168747 -0.168363 -0.078016 60 0.000265 0.000397 -0.168760 -0.168363 -0.078018 61 0.000274 0.000411 -0.168774 -0.168363 -0.078021 62 0.000283 0.000425 -0.168788 -0.168363 -0.078023 63 0.000293 0.000439 -0.168803 -0.168363 -0.078026 64 0.000303 0.000454 -0.168817 -0.168363 -0.078028 65 0.000313 0.000469 -0.168832 -0.168363 -0.078031 66 0.000323 0.000484 -0.168847 -0.168363 -0.078034 67 0.000333 0.000499 -0.168863 -0.168363 -0.078037 68 0.000343 0.000515 -0.168878 -0.168363 -0.078040 69 0.000354 0.000531 -0.168894 -0.168363 -0.078042 70 0.000365 0.000547 -0.168911 -0.168363 -0.078045 71 0.000376 0.000564 -0.168927 -0.168363 -0.078048 72 0.000387 0.000581 -0.168944 -0.168363 -0.078051 73 0.000398 0.000598 -0.168961 -0.168363 -0.078055 74 0.000410 0.000615 -0.168978 -0.168363 -0.078058 75 0.000422 0.000633 -0.168996 -0.168363 -0.078061 76 0.000434 0.000650 -0.169014 -0.168363 -0.078064 77 0.000446 0.000669 -0.169032 -0.168363 -0.078067 78 0.000458 0.000687 -0.169050 -0.168363 -0.078071 79 0.000470 0.000706 -0.169069 -0.168363 -0.078074 80 0.000483 0.000725 -0.169088 -0.168363 -0.078078 81 0.000496 0.000744 -0.169107 -0.168363 -0.078081 82 0.000509 0.000764 -0.169127 -0.168363 -0.078085 83 0.000522 0.000784 -0.169147 -0.168363 -0.078088 84 0.000536 0.000804 -0.169167 -0.168363 -0.078092 85 0.000549 0.000824 -0.169188 -0.168363 -0.078096 86 0.000563 0.000845 -0.169208 -0.168363 -0.078099 87 0.000577 0.000866 -0.169229 -0.168363 -0.078103 88 0.000592 0.000887 -0.169251 -0.168363 -0.078107 89 0.000606 0.000909 -0.169272 -0.168363 -0.078111 90 0.000621 0.000931 -0.169294 -0.168363 -0.078115 91 0.000636 0.000953 -0.169317 -0.168363 -0.078119 92 0.000651 0.000976 -0.169339 -0.168363 -0.078123 93 0.000666 0.000999 -0.169362 -0.168363 -0.078127 94 0.000681 0.001022 -0.169386 -0.168363 -0.078132 95 0.000697 0.001046 -0.169409 -0.168363 -0.078136 96 0.000713 0.001070 -0.169433 -0.168363 -0.078140 97 0.000729 0.001094 -0.169457 -0.168363 -0.078145 98 0.000746 0.001118 -0.169482 -0.168363 -0.078149 99 0.000762 0.001143 -0.169507 -0.168363 -0.078154 100 0.000779 0.001169 -0.169532 -0.168363 -0.078158 # # Means 0.000254 0.000381 -0.168745 -0.168363 -0.078015