LAMMPS (7 Jul 2009) Processor partition = 0 # Parallel replica dynamics model for a single vacancy in bulk Si # events occur when a neighboring atom diffuses to the vacant site # run this on multiple partitions as # mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd units metal atom_style atomic atom_modify map array boundary p p p # temperature variable t equal 1800.0 # coordination number cutoff variable r equal 2.835 # minimization parameters variable etol equal 1.0e-5 variable ftol equal 1.0e-5 variable maxiter equal 100 variable maxeval equal 100 variable dmax equal 1.0e-1 # diamond unit cell variable a equal 5.431 lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 Lattice spacing in x,y,z = 5.431 5.431 5.431 region myreg block 0 4 0 4 0 4 create_box 1 myreg Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) 1 by 1 by 1 processor grid create_atoms 1 region myreg Created 512 atoms mass 1 28.06 group Si type 1 512 atoms in group Si velocity all create $t 5287287 mom yes rot yes dist gaussian velocity all create 1800 5287287 mom yes rot yes dist gaussian # make a vacancy group del id 300 1 atoms in group del delete_atoms group del Deleted 1 atoms, new total = 511 pair_style sw pair_coeff * * Si.sw Si thermo 10 fix 1 all nvt $t $t 0.1 fix 1 all nvt 1800 $t 0.1 fix 1 all nvt 1800 1800 0.1 timestep 1.0e-3 neighbor 1.0 bin neigh_modify every 1 delay 10 check yes # equilibrate run 1000 Memory usage per processor = 1.70934 Mbytes Step Temp E_pair E_mol TotEng Press 0 1802.5039 -2211.666 0 -2092.8401 12351.692 10 996.01982 -2158.3093 0 -2092.649 14285.475 20 590.09913 -2131.1531 0 -2092.2521 12113.963 30 1033.0127 -2159.2522 0 -2091.1533 6860.4302 40 724.79391 -2137.2804 0 -2089.5001 5999.6994 50 489.56136 -2120.8066 0 -2088.5334 6402.8763 60 958.83906 -2150.7435 0 -2087.5342 5673.9885 70 902.28624 -2145.9249 0 -2086.4438 8155.0307 80 786.74302 -2137.6131 0 -2085.7489 11166.118 90 1220.4944 -2165.5516 0 -2085.0934 11051.812 100 1049.0581 -2153.5727 0 -2084.4159 11655.019 110 812.76883 -2137.4955 0 -2083.9156 11493.155 120 1077.5134 -2154.4444 0 -2083.4118 9262.416 130 952.44911 -2145.6185 0 -2082.8305 9249.3667 140 775.50812 -2133.4646 0 -2082.341 10142.823 150 1125.8457 -2156.0617 0 -2081.843 8870.345 160 1018.4386 -2148.4075 0 -2081.2693 9115.9973 170 737.50683 -2129.4222 0 -2080.8037 10346.825 180 1036.3469 -2148.6694 0 -2080.3506 9509.4469 190 1113.8353 -2153.223 0 -2079.796 9219.9928 200 842.24484 -2134.831 0 -2079.3079 10216.312 210 1007.8174 -2145.3132 0 -2078.8751 9470.2249 220 1116.9621 -2151.9951 0 -2078.362 8937.5115 230 943.57747 -2140.0845 0 -2077.8814 9533.2436 240 1061.1989 -2147.3991 0 -2077.442 8640.1615 250 1134.9069 -2151.7846 0 -2076.9685 7470.5651 260 881.6017 -2134.6307 0 -2076.5131 7713.1567 270 917.87994 -2136.6081 0 -2076.099 7594.1233 280 1134.9564 -2150.4455 0 -2075.6262 6546.6833 290 1026.3167 -2142.8053 0 -2075.1477 6881.9407 300 944.83879 -2137.0091 0 -2074.7228 7014.1062 310 1058.5066 -2144.067 0 -2074.2874 6085.4293 320 1011.6355 -2140.517 0 -2073.8273 6565.6081 330 974.20237 -2137.6147 0 -2073.3927 7465.353 340 1105.68 -2145.8452 0 -2072.9558 7515.4765 350 1091.9445 -2144.4929 0 -2072.509 7872.4918 360 973.83376 -2136.2821 0 -2072.0844 8650.2472 370 1082.9596 -2143.0606 0 -2071.669 8621.5034 380 1157.9999 -2147.5627 0 -2071.2243 8323.5185 390 1108.8423 -2143.9032 0 -2070.8054 8241.0198 400 1065.7314 -2140.6582 0 -2070.4024 6976.958 410 1002.2167 -2136.0663 0 -2069.9975 5764.672 420 896.70733 -2128.7006 0 -2069.5873 5224.7671 430 903.86559 -2128.7572 0 -2069.1719 5337.8117 440 1060.6237 -2138.6552 0 -2068.736 6234.4218 450 1083.9965 -2139.7419 0 -2068.2819 8108.0862 460 1141.1208 -2143.0867 0 -2067.861 9475.8904 470 1257.9232 -2150.3837 0 -2067.458 10087.527 480 1169.9266 -2144.1903 0 -2067.0657 10366.868 490 1115.7569 -2140.2485 0 -2066.6948 9448.5003 500 1143.7038 -2141.7054 0 -2066.3094 7827.1534 510 1055.8427 -2135.5213 0 -2065.9174 7033.1104 520 941.16538 -2127.5613 0 -2065.5171 7416.3974 530 1103.3404 -2137.8517 0 -2065.1166 7301.607 540 1147.1319 -2140.3078 0 -2064.6858 7754.8935 550 1016.1879 -2131.2686 0 -2064.2788 8412.5199 560 1091.4809 -2135.8396 0 -2063.8863 7716.8956 570 1182.7873 -2141.4497 0 -2063.4772 7163.8969 580 1051.5808 -2132.3961 0 -2063.0731 7196.303 590 1043.7375 -2131.4941 0 -2062.6881 7280.7432 600 1170.3062 -2139.4358 0 -2062.286 7574.5836 610 1103.4314 -2134.6159 0 -2061.8748 8194.456 620 1103.1773 -2134.2113 0 -2061.4869 8410.2541 630 1196.2077 -2139.9546 0 -2061.0974 8474.1447 640 1119.2107 -2134.4813 0 -2060.7 9036.5989 650 1113.1088 -2133.6991 0 -2060.32 8809.5911 660 1205.3406 -2139.3942 0 -2059.9349 8141.5129 670 1111.0326 -2132.7853 0 -2059.543 8284.4085 680 1063.0327 -2129.2373 0 -2059.1593 8891.8307 690 1235.8831 -2140.2437 0 -2058.771 9010.6431 700 1225.935 -2139.1932 0 -2058.3763 9230.453 710 1113.4419 -2131.4084 0 -2058.0073 9276.0392 720 1152.2677 -2133.597 0 -2057.6364 8791.3027 730 1167.0774 -2134.1882 0 -2057.2514 8193.2118 740 1071.0034 -2127.4646 0 -2056.8612 8101.8808 750 1108.8092 -2129.5742 0 -2056.4786 7862.632 760 1150.6385 -2131.9322 0 -2056.0791 8066.8845 770 1115.3955 -2129.2101 0 -2055.6803 8509.7915 780 1184.9667 -2133.4095 0 -2055.2933 8566.8251 790 1244.4845 -2136.9458 0 -2054.906 8626.146 800 1202.8808 -2133.8303 0 -2054.5332 8927.3039 810 1189.7164 -2132.6005 0 -2054.1712 8941.0149 820 1164.7827 -2130.5904 0 -2053.8049 9044.9503 830 1079.9178 -2124.6084 0 -2053.4173 9155.878 840 1217.0755 -2133.2703 0 -2053.0374 8748.1395 850 1267.2263 -2136.1831 0 -2052.6442 8754.8485 860 1191.498 -2130.8229 0 -2052.2762 9491.0002 870 1211.11 -2131.7523 0 -2051.9127 9917.7381 880 1270.6196 -2135.3119 0 -2051.5493 9454.4342 890 1166.5689 -2128.0825 0 -2051.1792 8957.3007 900 1134.2985 -2125.5918 0 -2050.8159 8391.7209 910 1184.6595 -2128.5311 0 -2050.4352 7959.5096 920 1125.8523 -2124.2602 0 -2050.041 8291.6609 930 1163.6727 -2126.3701 0 -2049.6577 8555.4499 940 1239.9357 -2131.0045 0 -2049.2646 8671.6106 950 1238.5946 -2130.5373 0 -2048.8859 9148.5125 960 1229.0254 -2129.5397 0 -2048.5191 9546.0265 970 1235.3379 -2129.5934 0 -2048.1567 9202.8923 980 1204.7062 -2127.2045 0 -2047.7871 9147.2135 990 1237.2369 -2128.9751 0 -2047.4131 9133.9513 1000 1328.5448 -2134.6343 0 -2047.053 8722.3314 Loop time of 3.65695 on 1 procs for 1000 steps with 511 atoms Pair time (%) = 3.57688 (97.8106) Neigh time (%) = 0.0335674 (0.917908) Comm time (%) = 0.0134113 (0.366734) Outpt time (%) = 0.00141048 (0.03857) Other time (%) = 0.0316765 (0.866201) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13828 ave 13828 max 13828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13828 Ave neighs/atom = 27.0607 Neighbor list builds = 36 Dangerous builds = 0 # only output atoms near vacancy compute coord all coord/atom $r compute coord all coord/atom 2.835 dump events all custom 1 dump.prd id type x y z dump_modify events thresh c_coord != 4 compute patom all pe/atom compute pe all reduce sum c_patom compute satom all stress/atom compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) thermo_style custom step temp pe c_pe press v_press compute 1 all event/displace 0.5 prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform Memory usage per processor = 3.42595 Mbytes Step Temp PotEng pe Press press 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497 1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816 Loop time of 0.0639949 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 1010 1474.1302 -2112.8041 -2112.8041 12721.613 -12721.613 1020 1684.5954 -2105.0178 -2105.0178 15508.409 -15508.409 1030 1745.3196 -2101.333 -2101.333 15541.557 -15541.557 1040 1727.5967 -2096.5134 -2096.5134 15067.758 -15067.758 1050 1848.7327 -2099.7182 -2099.7182 14916.168 -14916.168 1060 1748.2156 -2096.3004 -2096.3004 14534.883 -14534.883 1070 1820.6944 -2097.661 -2097.661 14171.614 -14171.614 1080 1792.3544 -2097.1618 -2097.1618 14309.055 -14309.055 1090 1787.6848 -2096.3554 -2096.3554 14061.798 -14061.798 1100 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127 Loop time of 0.388854 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1000 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127 1010 1727.2017 -2091.501 -2091.501 13179.972 -13179.972 1020 1709.526 -2090.2787 -2090.2787 13108.953 -13108.953 1030 1622.8493 -2084.4552 -2084.4552 13633.716 -13633.716 1040 1735.3939 -2091.76 -2091.76 12595.497 -12595.497 1050 1755.4433 -2092.9918 -2092.9918 12572.026 -12572.026 1060 1664.8399 -2086.9394 -2086.9394 14002.202 -14002.202 1070 1709.3083 -2089.7674 -2089.7674 14335.883 -14335.883 1080 1795.8021 -2095.3953 -2095.3953 13878.071 -13878.071 1090 1710.2662 -2089.697 -2089.697 13899.894 -13899.894 1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098 Loop time of 0.398152 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098 1110 1696.7285 -2212.4064 -2212.4064 8203.6189 -8203.6189 1117 1696.7285 -2213.2842 -2213.2842 8266.0136 -8266.0136 Loop time of 0.0648141 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098 1110 1751.8584 -2092.2806 -2092.2806 12942.182 -12942.182 1120 1710.3636 -2089.4664 -2089.4664 13200.052 -13200.052 1130 1682.532 -2087.5441 -2087.5441 13072.058 -13072.058 1140 1679.1805 -2087.2107 -2087.2107 13081.131 -13081.131 1150 1700.5137 -2088.4987 -2088.4987 12908.743 -12908.743 1160 1699.2634 -2088.299 -2088.299 12621.205 -12621.205 1170 1735.7249 -2090.5993 -2090.5993 13094.03 -13094.03 1180 1739.5165 -2090.7661 -2090.7661 13693.388 -13693.388 1190 1711.224 -2088.8155 -2088.8155 13882.49 -13882.49 1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347 Loop time of 0.399596 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347 1210 1778.0053 -2212.3239 -2212.3239 8807.1694 -8807.1694 1218 1778.0053 -2213.2735 -2213.2735 8813.78 -8813.78 Loop time of 0.065824 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347 1210 1747.3716 -2091.0686 -2091.0686 13252.9 -13252.9 1220 1678.4764 -2086.4546 -2086.4546 13286.828 -13286.828 1230 1716.8458 -2088.8802 -2088.8802 13087.613 -13087.613 1240 1768.9188 -2092.2312 -2092.2312 12477.745 -12477.745 1250 1632.107 -2083.1154 -2083.1154 12878.43 -12878.43 1260 1666.5286 -2085.2478 -2085.2478 14075.417 -14075.417 1270 1817.5275 -2095.0767 -2095.0767 13630.385 -13630.385 1280 1771.4829 -2091.9782 -2091.9782 14430.768 -14430.768 1290 1723.9273 -2088.801 -2088.801 14643.101 -14643.101 1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477 Loop time of 0.402412 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477 1310 1738.2655 -2212.8963 -2212.8963 8522.9036 -8522.9036 1316 1738.2655 -2213.2792 -2213.2792 8548.5732 -8548.5732 Loop time of 0.071739 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477 1310 1871.2276 -2094.3299 -2094.3299 14716.591 -14716.591 1320 1725.3637 -2089.3987 -2089.3987 14520.005 -14520.005 1330 1836.7577 -2091.8194 -2091.8194 15385.429 -15385.429 1340 1774.7657 -2090.1531 -2090.1531 14616.591 -14616.591 1350 1859.0149 -2094.0493 -2094.0493 13894.171 -13894.171 1360 1735.4218 -2089.8016 -2089.8016 12694.796 -12694.796 1370 1780.7213 -2088.5216 -2088.5216 13546.203 -13546.203 1380 1819.7701 -2089.824 -2089.824 13939.213 -13939.213 1390 1827.6756 -2091.6671 -2091.6671 13611.095 -13611.095 1400 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298 Loop time of 0.403412 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1300 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298 1310 1768.3656 -2089.5396 -2089.5396 13289.421 -13289.421 1320 1818.4452 -2092.8134 -2092.8134 12582.491 -12582.491 1330 1724.3386 -2086.5891 -2086.5891 12135.324 -12135.324 1340 1656.3005 -2082.0255 -2082.0255 11821.74 -11821.74 1350 1723.0075 -2086.3004 -2086.3004 11371.268 -11371.268 1360 1677.9405 -2083.1823 -2083.1823 11640.532 -11640.532 1370 1723.9198 -2086.0646 -2086.0646 12282.054 -12282.054 1380 1822.3752 -2092.4426 -2092.4426 12525.854 -12525.854 1390 1748.0827 -2087.4812 -2087.4812 13250.131 -13250.131 1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411 Loop time of 0.400573 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411 1410 1739.7653 -2212.6249 -2212.6249 8517.0184 -8517.0184 1417 1739.7653 -2213.3036 -2213.3036 8561.7313 -8561.7313 Loop time of 0.0668271 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411 1410 1795.1977 -2090.461 -2090.461 13418.015 -13418.015 1420 1690.5598 -2083.5003 -2083.5003 13729.206 -13729.206 1430 1649.4034 -2080.6633 -2080.6633 13289.41 -13289.41 1440 1820.0205 -2091.7657 -2091.7657 12658.205 -12658.205 1450 1833.6206 -2092.5916 -2092.5916 12824.072 -12824.072 1460 1715.3328 -2084.7591 -2084.7591 13507.961 -13507.961 1470 1769.8828 -2088.2972 -2088.2972 13805.183 -13805.183 1480 1810.9903 -2090.9491 -2090.9491 13536.767 -13536.767 1490 1736.1495 -2085.9774 -2085.9774 12695.659 -12695.659 1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766 Loop time of 0.403499 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766 1510 1715.4419 -2212.5357 -2212.5357 8344.2836 -8344.2836 1518 1715.4419 -2213.3101 -2213.3101 8394.9665 -8394.9665 Loop time of 0.0830479 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1500 1715.4419 -2093.2259 -2093.2259 11725.795 -11725.795 1510 1691.4098 -2091.5347 -2091.5347 11921.435 -11921.435 1520 1613.7327 -2086.2507 -2086.2507 11665.994 -11665.994 1530 1628.3256 -2086.9832 -2086.9832 11098.578 -11098.578 1540 1670.9642 -2089.5333 -2089.5333 11052.619 -11052.619 1550 1661.0664 -2088.6215 -2088.6215 12187.473 -12187.473 1560 1698.6938 -2090.8506 -2090.8506 13085.355 -13085.355 1570 1780.4164 -2096.0218 -2096.0218 13228.516 -13228.516 1580 1794.2163 -2096.786 -2096.786 13256.174 -13256.174 1590 1760.5244 -2094.4825 -2094.4825 13610.48 -13610.48 1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857 Loop time of 0.398524 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857 1610 1698.3462 -2212.8887 -2212.8887 8236.3872 -8236.3872 1616 1698.3462 -2213.2873 -2213.2873 8276.0418 -8276.0418 Loop time of 0.0689089 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857 1610 1780.0109 -2080.9296 -2080.9296 13076.251 -13076.251 1620 1800.7996 -2080.8968 -2080.8968 14639.606 -14639.606 1630 1866.3011 -2085.2409 -2085.2409 14589.001 -14589.001 1640 1797.0943 -2085.0461 -2085.0461 14460.028 -14460.028 1650 1766.8238 -2082.8401 -2082.8401 13918.281 -13918.281 1660 1796.4011 -2082.5748 -2082.5748 13682.014 -13682.014 1670 1848.7138 -2085.791 -2085.791 14009.602 -14009.602 1680 1725.0357 -2080.8346 -2080.8346 13768.898 -13768.898 1690 1794.9427 -2080.4549 -2080.4549 13579.682 -13579.682 1700 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504 Loop time of 0.407612 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1600 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504 1610 1875.5424 -2085.5003 -2085.5003 13942.86 -13942.86 1620 1764.563 -2078.2785 -2078.2785 13926.034 -13926.034 1630 1812.4902 -2081.4889 -2081.4889 13382.889 -13382.889 1640 1877.6691 -2085.8391 -2085.8391 12814.283 -12814.283 1650 1787.178 -2079.9583 -2079.9583 12561.123 -12561.123 1660 1754.1737 -2077.8207 -2077.8207 11232.626 -11232.626 1670 1834.8766 -2083.1568 -2083.1568 10341.039 -10341.039 1680 1717.2748 -2075.3956 -2075.3956 11134.191 -11134.191 1690 1723.4676 -2075.7397 -2075.7397 12011.752 -12011.752 1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397 Loop time of 0.403156 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397 1710 1850.0865 -2212.4101 -2212.4101 9248.5453 -9248.5453 1718 1850.0865 -2213.2785 -2213.2785 9316.2958 -9316.2958 Loop time of 0.082258 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397 1710 1827.6158 -2082.4699 -2082.4699 11518.409 -11518.409 1720 1775.2219 -2079.0016 -2079.0016 12609.217 -12609.217 1730 1924.2027 -2088.846 -2088.846 12987.978 -12987.978 1740 1879.3244 -2086.0067 -2086.0067 13637.154 -13637.154 1750 1747.4426 -2077.4416 -2077.4416 13935.009 -13935.009 1760 1875.7774 -2086.0094 -2086.0094 12741.607 -12741.607 1770 1823.9426 -2082.6995 -2082.6995 12312.957 -12312.957 1780 1751.4218 -2078.025 -2078.025 11713.295 -11713.295 1790 1789.5873 -2080.5702 -2080.5702 12213.229 -12213.229 1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176 Loop time of 0.405047 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176 1810 1827.9099 -2212.7624 -2212.7624 9118.5814 -9118.5814 1817 1827.9099 -2213.2724 -2213.2724 9160.8386 -9160.8386 Loop time of 0.0791469 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176 1810 1743.6771 -2077.5735 -2077.5735 11928.439 -11928.439 1820 1826.722 -2083.0343 -2083.0343 12785.337 -12785.337 1830 1859.588 -2085.2132 -2085.2132 13504.476 -13504.476 1840 1796.5769 -2081.1076 -2081.1076 13273.1 -13273.1 1850 1835.4481 -2083.7363 -2083.7363 12788.638 -12788.638 1860 1833.04 -2083.6557 -2083.6557 12946.276 -12946.276 1870 1781.6179 -2080.3536 -2080.3536 12762.305 -12762.305 1880 1774.7288 -2079.9517 -2079.9517 13102.495 -13102.495 1890 1849.9769 -2084.9439 -2084.9439 13561.952 -13561.952 1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792 Loop time of 0.40072 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792 1910 1844.9642 -2212.7113 -2212.7113 9242.8274 -9242.8274 1918 1844.9642 -2213.2983 -2213.2983 9290.5862 -9290.5862 Loop time of 0.083997 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792 1910 1794.5594 -2081.4552 -2081.4552 14231.918 -14231.918 1920 1827.2183 -2083.7013 -2083.7013 13251.493 -13251.493 1930 1822.3208 -2083.4752 -2083.4752 12880.881 -12880.881 1940 1768.9251 -2080.0524 -2080.0524 12994.24 -12994.24 1950 1768.9328 -2080.1023 -2080.1023 12857.315 -12857.315 1960 1813.0928 -2083.0291 -2083.0291 12490.794 -12490.794 1970 1794.1893 -2081.8044 -2081.8044 13158.888 -13158.888 1980 1738.6963 -2078.1365 -2078.1365 13727.302 -13727.302 1990 1824.1331 -2083.7259 -2083.7259 13351.028 -13351.028 2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318 Loop time of 0.404516 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318 2010 1875.6223 -2212.6102 -2212.6102 9440.4667 -9440.4667 2017 1875.6223 -2213.2678 -2213.2678 9489.5509 -9489.5509 Loop time of 0.0758059 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2000 1875.6223 -2082.3657 -2082.3657 14371.936 -14371.936 2010 1863.3848 -2081.6305 -2081.6305 14137.879 -14137.879 2020 1823.8348 -2079.1568 -2079.1568 14581.206 -14581.206 2030 1891.2177 -2083.7802 -2083.7802 13632.244 -13632.244 2040 1888.5892 -2083.8873 -2083.8873 12947.772 -12947.772 2050 1745.1008 -2074.739 -2074.739 12704.904 -12704.904 2060 1808.2804 -2079.168 -2079.168 11892.452 -11892.452 2070 1885.7471 -2084.5453 -2084.5453 11809.143 -11809.143 2080 1779.6156 -2077.8631 -2077.8631 11640.232 -11640.232 2090 1750.945 -2076.2547 -2076.2547 12031.071 -12031.071 2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148 Loop time of 0.40554 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148 2110 1794.9223 -2212.0814 -2212.0814 8851.1917 -8851.1917 2119 1794.9223 -2213.2608 -2213.2608 8945.4343 -8945.4343 Loop time of 0.086385 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148 2110 1770.9307 -2081.7643 -2081.7643 11935.093 -11935.093 2120 1805.9402 -2082.3105 -2082.3105 12146.421 -12146.421 2130 1814.941 -2083.4486 -2083.4486 12170.33 -12170.33 2140 1774.932 -2081.9524 -2081.9524 12324.175 -12324.175 2150 1750.4493 -2078.8005 -2078.8005 12383.084 -12383.084 2160 1862.5585 -2083.0393 -2083.0393 12963.456 -12963.456 2170 1877.7522 -2088.3529 -2088.3529 12562.94 -12562.94 2180 1792.7301 -2088.1007 -2088.1007 12233.811 -12233.811 2190 1796.2436 -2088.1058 -2088.1058 11996.667 -11996.667 2200 1702.869 -2081.935 -2081.935 12612.421 -12612.421 Loop time of 0.408067 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2100 1702.869 -2081.935 -2081.935 12612.421 -12612.421 2110 1768.0645 -2086.389 -2086.389 12423.817 -12423.817 2120 1822.4556 -2090.1048 -2090.1048 12856.669 -12856.669 2130 1721.3639 -2083.5555 -2083.5555 13117.293 -13117.293 2140 1758.9779 -2086.1041 -2086.1041 12233.721 -12233.721 2150 1764.1126 -2086.4415 -2086.4415 12611.148 -12611.148 2160 1761.8851 -2086.2416 -2086.2416 13353.893 -13353.893 2170 1853.0538 -2092.1687 -2092.1687 13373.876 -13373.876 2180 1825.3151 -2090.2911 -2090.2911 12972.295 -12972.295 2190 1685.3026 -2081.0074 -2081.0074 12882.814 -12882.814 2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268 Loop time of 0.405854 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268 2210 1752.8571 -2212.7341 -2212.7341 8605.4047 -8605.4047 2217 1752.8571 -2213.302 -2213.302 8652.488 -8652.488 Loop time of 0.0785999 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268 2210 1779.2478 -2086.7885 -2086.7885 12113.609 -12113.609 2220 1710.7964 -2081.9184 -2081.9184 13111.96 -13111.96 2230 1742.5481 -2083.5054 -2083.5054 13337.588 -13337.588 2240 1850.4834 -2089.933 -2089.933 13255.347 -13255.347 2250 1822.5058 -2087.2973 -2087.2973 14030.605 -14030.605 2260 1795.382 -2084.6518 -2084.6518 13937.739 -13937.739 2270 1850.1956 -2087.2779 -2087.2779 13852.307 -13852.307 2280 1861.798 -2086.9674 -2086.9674 12871.039 -12871.039 2290 1754.4149 -2078.7712 -2078.7712 12563.477 -12563.477 2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165 Loop time of 0.406008 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165 2310 1816.0391 -2212.389 -2212.389 9012.0817 -9012.0817 2318 1816.0391 -2213.2966 -2213.2966 9084.2731 -9084.2731 Loop time of 0.0787659 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165 2310 1807.5977 -2079.789 -2079.789 12627.061 -12627.061 2320 1754.9659 -2075.0334 -2075.0334 13297.92 -13297.92 2330 1857.059 -2080.4664 -2080.4664 13304.091 -13304.091 2340 1864.2842 -2079.7056 -2079.7056 13299.336 -13299.336 2350 1823.2192 -2075.9527 -2075.9527 12839.82 -12839.82 2360 1851.3392 -2076.9129 -2076.9129 12767.396 -12767.396 2370 1908.4868 -2079.934 -2079.934 12786.426 -12786.426 2380 1863.8039 -2076.4309 -2076.4309 13352.386 -13352.386 2390 1871.309 -2076.5356 -2076.5356 12956.198 -12956.198 2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646 Loop time of 0.408975 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646 2410 1912.3544 -2212.592 -2212.592 9710.6134 -9710.6134 2417 1912.3544 -2213.2563 -2213.2563 9743.6799 -9743.6799 Loop time of 0.077888 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646 2410 1881.5161 -2076.8517 -2076.8517 14118.498 -14118.498 2420 1891.0742 -2077.5063 -2077.5063 13887.111 -13887.111 2430 1941.233 -2080.9784 -2080.9784 13245.499 -13245.499 2440 1846.298 -2075.024 -2075.024 12829.52 -12829.52 2450 1775.1755 -2070.6692 -2070.6692 13170.099 -13170.099 2460 1830.4106 -2074.6259 -2074.6259 11560.178 -11560.178 2470 1866.5693 -2077.3433 -2077.3433 11346.064 -11346.064 2480 1868.0018 -2077.8519 -2077.8519 12589.972 -12589.972 2490 1835.6508 -2076.1969 -2076.1969 14826.183 -14826.183 2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021 Loop time of 0.408121 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021 2510 1864.706 -2212.3043 -2212.3043 9331.2292 -9331.2292 2519 1864.706 -2213.2656 -2213.2656 9417.8882 -9417.8882 Loop time of 0.0833199 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021 2510 1918.2373 -2082.7789 -2082.7789 14794.84 -14794.84 2520 1922.2338 -2083.7886 -2083.7886 14695.229 -14695.229 2530 1956.7295 -2087.0073 -2087.0073 14461.827 -14461.827 2540 1809.0457 -2078.2983 -2078.2983 13536.66 -13536.66 2550 1790.8005 -2078.0672 -2078.0672 11566.409 -11566.409 2560 1792.4323 -2079.0626 -2079.0626 10519.004 -10519.004 2570 1779.6871 -2079.0305 -2079.0305 9918.1289 -9918.1289 2580 1727.9374 -2076.3015 -2076.3015 10241.806 -10241.806 2590 1745.4427 -2077.9951 -2077.9951 10742.094 -10742.094 2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23 Loop time of 0.404043 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23 2610 1789.6246 -2212.3387 -2212.3387 8891.2482 -8891.2482 2620 1789.6246 -2213.2916 -2213.2916 8902.2218 -8902.2218 Loop time of 0.0958359 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23 2610 1818.4769 -2083.641 -2083.641 12992.001 -12992.001 2620 1809.3724 -2083.4183 -2083.4183 13415.388 -13415.388 2630 1810.2802 -2083.8469 -2083.8469 13084.442 -13084.442 2640 1814.6263 -2084.481 -2084.481 12267.09 -12267.09 2650 1840.4458 -2086.5441 -2086.5441 12805.896 -12805.896 2660 1843.1028 -2087.1113 -2087.1113 13413.162 -13413.162 2670 1790.6571 -2084.0566 -2084.0566 13296.916 -13296.916 2680 1824.9339 -2086.7126 -2086.7126 13122.618 -13122.618 2690 1831.438 -2087.5581 -2087.5581 12403.512 -12403.512 2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205 Loop time of 0.4042 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205 2710 1720.2717 -2212.4764 -2212.4764 8345.5642 -8345.5642 2716 1720.2717 -2213.2722 -2213.2722 8426.366 -8426.366 Loop time of 0.0714111 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205 2710 1727.8209 -2081.4289 -2081.4289 11603.864 -11603.864 2720 1771.5263 -2084.5206 -2084.5206 11771.4 -11771.4 2730 1772.1747 -2084.7381 -2084.7381 11738.864 -11738.864 2740 1696.0587 -2079.8265 -2079.8265 12083.924 -12083.924 2750 1738.3871 -2082.6261 -2082.6261 11892.052 -11892.052 2760 1810.9101 -2087.332 -2087.332 11878.862 -11878.862 2770 1837.6246 -2089.0181 -2089.0181 12432.927 -12432.927 2780 1850.6756 -2089.8584 -2089.8584 12948.812 -12948.812 2790 1803.0945 -2086.7559 -2086.7559 12775.73 -12775.73 2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734 Loop time of 0.406331 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734 2810 1747.6056 -2212.4038 -2212.4038 8589.3408 -8589.3408 2817 1747.6056 -2213.2905 -2213.2905 8614.6513 -8614.6513 Loop time of 0.074816 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734 2810 1710.13 -2080.6404 -2080.6404 11837.207 -11837.207 2820 1768.562 -2084.3704 -2084.3704 11636.631 -11636.631 2830 1772.5841 -2084.4351 -2084.4351 11873.156 -11873.156 2840 1740.411 -2082.0538 -2082.0538 12944.804 -12944.804 2850 1804.8518 -2085.9579 -2085.9579 12431.124 -12431.124 2860 1812.0529 -2086.0263 -2086.0263 12119.631 -12119.631 2870 1800.0096 -2084.7961 -2084.7961 12271.392 -12271.392 2880 1815.2816 -2085.3162 -2085.3162 12031.647 -12031.647 2890 1783.9216 -2082.7148 -2082.7148 11901.648 -11901.648 2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735 Loop time of 0.4069 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735 2910 1775.7404 -2212.2609 -2212.2609 8781.2915 -8781.2915 2920 1775.7404 -2213.288 -2213.288 8807.158 -8807.158 2921 1775.7404 -2213.3042 -2213.3042 8810.716 -8810.716 Loop time of 0.102059 on 1 procs for 21 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2900 1775.7404 -2077.8568 -2077.8568 12099.406 -12099.406 2910 1845.257 -2081.7203 -2081.7203 12700.691 -12700.691 2920 1825.2503 -2079.6047 -2079.6047 12639.37 -12639.37 2930 1890.4987 -2083.0816 -2083.0816 12320.472 -12320.472 2940 1892.9541 -2082.4087 -2082.4087 13256.39 -13256.39 2950 1889.1582 -2081.3899 -2081.3899 12425.626 -12425.626 2960 1833.1926 -2076.9767 -2076.9767 11272.134 -11272.134 2970 1781.7569 -2072.8747 -2072.8747 10624.06 -10624.06 2980 1763.7121 -2070.8935 -2070.8935 11039.008 -11039.008 2990 1882.5403 -2077.8414 -2077.8414 10988.686 -10988.686 3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342 Loop time of 0.407449 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342 3019 1858.1184 -2213.2876 -2213.2876 9373.3499 -9373.3499 Loop time of 0.0867891 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342 Loop time of 11.7172 on 1 procs for 19 steps with 511 atoms PRD stats: Dephase time (%) = 1.60794 (13.7229) Dynamics time (%) = 8.07962 (68.955) Quench time (%) = 1.57824 (13.4694) Other time (%) = 0.253191 (2.16085) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13248 ave 13248 max 13248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13248 Ave neighs/atom = 25.9256 Neighbor list builds = 95 Dangerous builds = 0