LAMMPS (7 Jul 2009) Processor partition = 3 # 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 3.67997 on 1 procs for 1000 steps with 511 atoms Pair time (%) = 3.60001 (97.8271) Neigh time (%) = 0.0336413 (0.914174) Comm time (%) = 0.013258 (0.360274) Outpt time (%) = 0.00143361 (0.0389571) Other time (%) = 0.0316286 (0.85948) 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 0.063709 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 1010 1499.6221 -2114.4994 -2114.4994 11847.238 -11847.238 1020 1731.2889 -2109.814 -2109.814 14047.511 -14047.511 1030 1687.1805 -2102.3052 -2102.3052 14377.844 -14377.844 1040 1779.2269 -2100.8923 -2100.8923 15383.316 -15383.316 1050 1826.5298 -2102.6437 -2102.6437 14692.388 -14692.388 1060 1666.8644 -2093.833 -2093.833 14787.777 -14787.777 1070 1878.1872 -2098.9802 -2098.9802 14448.183 -14448.183 1080 1711.6675 -2093.1526 -2093.1526 13132.002 -13132.002 1090 1724.4656 -2088.128 -2088.128 14243.603 -14243.603 1100 1792.2927 -2087.5911 -2087.5911 13970.673 -13970.673 Loop time of 0.393968 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1000 1792.2927 -2087.5911 -2087.5911 13970.673 -13970.673 1010 1773.3573 -2086.323 -2086.323 14079.707 -14079.707 1020 1764.9245 -2085.746 -2085.746 13343.423 -13343.423 1030 1745.6578 -2084.4377 -2084.4377 12635.357 -12635.357 1040 1758.2503 -2085.2202 -2085.2202 12674.763 -12674.763 1050 1791.3395 -2087.3699 -2087.3699 13002.436 -13002.436 1060 1730.5453 -2083.3288 -2083.3288 13845.476 -13845.476 1070 1704.4622 -2081.5429 -2081.5429 14002.883 -14002.883 1080 1798.9555 -2087.7172 -2087.7172 13915.079 -13915.079 1090 1745.4459 -2084.1359 -2084.1359 13142.863 -13142.863 1100 1772.87 -2085.907 -2085.907 13217.67 -13217.67 Loop time of 0.406005 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1100 1772.87 -2085.907 -2085.907 13217.67 -13217.67 1110 1772.87 -2212.5359 -2212.5359 8729.3741 -8729.3741 1118 1772.87 -2213.3091 -2213.3091 8789.7642 -8789.7642 Loop time of 0.077317 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1100 1772.87 -2088.7287 -2088.7287 13889.043 -13889.043 1110 1780.1307 -2089.1698 -2089.1698 13245.331 -13245.331 1120 1734.5745 -2086.1332 -2086.1332 13176.341 -13176.341 1130 1674.4068 -2082.0949 -2082.0949 13478.08 -13478.08 1140 1711.1131 -2084.4194 -2084.4194 13077.228 -13077.228 1150 1729.3874 -2085.5222 -2085.5222 13263.278 -13263.278 1160 1752.516 -2086.966 -2086.966 12750.544 -12750.544 1170 1729.6538 -2085.3859 -2085.3859 12970.953 -12970.953 1180 1759.4339 -2087.2844 -2087.2844 13740.387 -13740.387 1190 1776.2312 -2088.331 -2088.331 14406.696 -14406.696 1200 1860.3964 -2093.8616 -2093.8616 15216.442 -15216.442 Loop time of 0.404454 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1200 1860.3964 -2093.8616 -2093.8616 15216.442 -15216.442 1210 1860.3964 -2212.8393 -2212.8393 9337.5549 -9337.5549 1216 1860.3964 -2213.2983 -2213.2983 9394.4144 -9394.4144 Loop time of 0.0676248 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1200 1860.3964 -2093.1442 -2093.1442 14393.214 -14393.214 1210 1973.9334 -2100.7254 -2100.7254 13462.348 -13462.348 1220 1631.9809 -2078.2551 -2078.2551 14121.336 -14121.336 1230 1662.1133 -2080.1803 -2080.1803 12574.492 -12574.492 1240 1848.8221 -2092.4144 -2092.4144 10661.023 -10661.023 1250 1544.462 -2072.2681 -2072.2681 10947.06 -10947.06 1260 1490.3935 -2068.5132 -2068.5132 11939.271 -11939.271 1270 1858.5807 -2092.5772 -2092.5772 11167.616 -11167.616 1280 1767.0724 -2086.4295 -2086.4295 13260.19 -13260.19 1290 1755.0389 -2085.5615 -2085.5615 16402.48 -16402.48 1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73 Loop time of 0.403351 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73 1310 2129.6414 -2212.7101 -2212.7101 11194.01 -11194.01 1317 2129.6414 -2213.305 -2213.305 11240.157 -11240.157 Loop time of 0.0760112 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73 1310 1817.2499 -2090.9176 -2090.9176 14900.586 -14900.586 1320 1721.2952 -2085.737 -2085.737 14679.983 -14679.983 1330 1779.9898 -2084.3924 -2084.3924 14712.198 -14712.198 1340 1908.1049 -2091.529 -2091.529 13956.09 -13956.09 1350 1800.0959 -2091.5692 -2091.5692 12602.87 -12602.87 1360 1812.0172 -2092.3853 -2092.3853 12668.004 -12668.004 1370 1826.945 -2094.1881 -2094.1881 12389.357 -12389.357 1380 1813.2581 -2095.1008 -2095.1008 12805.907 -12805.907 1390 1719.6553 -2089.7931 -2089.7931 12628.925 -12628.925 1400 1815.3388 -2090.7892 -2090.7892 13021.107 -13021.107 Loop time of 0.399929 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1300 1815.3388 -2090.7892 -2090.7892 13021.107 -13021.107 1310 1768.9368 -2087.7248 -2087.7248 13502.515 -13502.515 1320 1732.5066 -2085.2922 -2085.2922 13647.102 -13647.102 1330 1761.0893 -2087.113 -2087.113 13104.228 -13104.228 1340 1792.3814 -2089.1266 -2089.1266 12335.926 -12335.926 1350 1718.2213 -2084.1853 -2084.1853 12603.366 -12603.366 1360 1716.1641 -2083.9664 -2083.9664 13024.698 -13024.698 1370 1790.1741 -2088.7589 -2088.7589 13559.462 -13559.462 1380 1733.518 -2084.9451 -2084.9451 13273.231 -13273.231 1390 1739.5222 -2085.266 -2085.266 12668.718 -12668.718 1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008 Loop time of 0.402792 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008 1410 1756.0634 -2212.217 -2212.217 8596.9155 -8596.9155 1417 1756.0634 -2213.2725 -2213.2725 8670.1687 -8670.1687 Loop time of 0.072257 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008 1410 1770.0026 -2087.1134 -2087.1134 12811.673 -12811.673 1420 1739.1805 -2085.0082 -2085.0082 12887.397 -12887.397 1430 1761.8825 -2086.4374 -2086.4374 12156.593 -12156.593 1440 1711.7775 -2083.0445 -2083.0445 11788.081 -11788.081 1450 1726.1971 -2083.8885 -2083.8885 11623.408 -11623.408 1460 1787.9641 -2087.856 -2087.856 11912.488 -11912.488 1470 1769.4005 -2086.5519 -2086.5519 13169.922 -13169.922 1480 1770.5177 -2086.57 -2086.57 14709.129 -14709.129 1490 1799.9517 -2088.4519 -2088.4519 15114.416 -15114.416 1500 1866.364 -2092.824 -2092.824 14421.374 -14421.374 Loop time of 0.40176 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1500 1866.364 -2092.824 -2092.824 14421.374 -14421.374 1510 1866.364 -2212.6024 -2212.6024 9373.0114 -9373.0114 1517 1866.364 -2213.2829 -2213.2829 9429.8561 -9429.8561 Loop time of 0.0775001 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1500 1866.364 -2093.2259 -2093.2259 12762.339 -12762.339 1510 1761.8834 -2086.3658 -2086.3658 12864.933 -12864.933 1520 1681.0291 -2081.0099 -2081.0099 12019.168 -12019.168 1530 1734.1597 -2084.4149 -2084.4149 11057.183 -11057.183 1540 1717.4478 -2083.1923 -2083.1923 11624.066 -11624.066 1550 1654.3819 -2078.8826 -2078.8826 11768.626 -11768.626 1560 1724.1861 -2083.303 -2083.303 11431.834 -11431.834 1570 1781.7452 -2086.9147 -2086.9147 12014.781 -12014.781 1580 1868.2535 -2092.5247 -2092.5247 12886.362 -12886.362 1590 1817.7427 -2089.1832 -2089.1832 13906.856 -13906.856 1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236 Loop time of 0.401586 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236 1610 1756.8633 -2211.929 -2211.929 8556.6344 -8556.6344 1619 1756.8633 -2213.3211 -2213.3211 8682.7096 -8682.7096 Loop time of 0.0789499 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236 1610 1888.4854 -2088.5555 -2088.5555 13069.605 -13069.605 1620 1692.2481 -2081.4542 -2081.4542 13193.419 -13193.419 1630 1879.868 -2086.7193 -2086.7193 13355.127 -13355.127 1640 1826.467 -2088.5033 -2088.5033 12911.633 -12911.633 1650 1817.6334 -2089.7214 -2089.7214 12800.61 -12800.61 1660 1739.3346 -2085.74 -2085.74 13688.676 -13688.676 1670 1831.5946 -2087.8284 -2087.8284 13403.812 -13403.812 1680 1799.6678 -2087.8208 -2087.8208 12958.81 -12958.81 1690 1720.2712 -2082.5441 -2082.5441 13225.66 -13225.66 1700 1797.4263 -2082.3377 -2082.3377 14073.957 -14073.957 Loop time of 0.404674 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1600 1797.4263 -2082.3377 -2082.3377 14073.957 -14073.957 1610 1814.268 -2083.4268 -2083.4268 13334.882 -13334.882 1620 1783.7385 -2081.407 -2081.407 12726.614 -12726.614 1630 1752.0094 -2079.2878 -2079.2878 13287.885 -13287.885 1640 1825.112 -2084.0671 -2084.0671 13749.438 -13749.438 1650 1852.8974 -2085.8858 -2085.8858 14152.354 -14152.354 1660 1858.6193 -2086.3184 -2086.3184 14106.042 -14106.042 1670 1819.0271 -2083.789 -2083.789 14725.75 -14725.75 1680 1827.1761 -2084.4203 -2084.4203 14583.491 -14583.491 1690 1768.4107 -2080.6112 -2080.6112 14726.494 -14726.494 1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848 Loop time of 0.405952 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848 1710 1788.2753 -2212.2868 -2212.2868 8818.5474 -8818.5474 1719 1788.2753 -2213.3084 -2213.3084 8892.0571 -8892.0571 Loop time of 0.0844989 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848 1710 1832.5096 -2084.8709 -2084.8709 13582.222 -13582.222 1720 1782.93 -2081.6244 -2081.6244 12602.891 -12602.891 1730 1775.1272 -2081.113 -2081.113 12828.804 -12828.804 1740 1818.9231 -2083.9854 -2083.9854 13033.888 -13033.888 1750 1826.1496 -2084.4715 -2084.4715 13536.538 -13536.538 1760 1776.0418 -2081.1877 -2081.1877 13014.673 -13014.673 1770 1772.8406 -2080.9743 -2080.9743 12403.965 -12403.965 1780 1778.0204 -2081.2873 -2081.2873 11933.308 -11933.308 1790 1754.6805 -2079.6886 -2079.6886 12748.901 -12748.901 1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53 Loop time of 0.399012 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53 1810 1821.914 -2212.7455 -2212.7455 9085.4117 -9085.4117 1817 1821.914 -2213.304 -2213.304 9127.6369 -9127.6369 Loop time of 0.073164 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53 1810 1832.888 -2084.7388 -2084.7388 14869.576 -14869.576 1820 1806.6214 -2083.0053 -2083.0053 14329.158 -14329.158 1830 1880.0525 -2087.8784 -2087.8784 13673.638 -13673.638 1840 1891.876 -2088.7702 -2088.7702 13560.248 -13560.248 1850 1822.4324 -2084.364 -2084.364 13689.65 -13689.65 1860 1803.7508 -2083.3041 -2083.3041 13452.566 -13452.566 1870 1781.8585 -2081.9904 -2081.9904 13204.43 -13204.43 1880 1758.4954 -2080.53 -2080.53 12688.941 -12688.941 1890 1766.494 -2081.0687 -2081.0687 13333.735 -13333.735 1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811 Loop time of 0.40667 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811 1910 1867.2417 -2212.2808 -2212.2808 9358.7713 -9358.7713 1918 1867.2417 -2213.2492 -2213.2492 9436.8788 -9436.8788 Loop time of 0.0785329 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811 1910 1859.6351 -2087.2665 -2087.2665 14043.107 -14043.107 1920 1770.2343 -2081.4782 -2081.4782 13428.334 -13428.334 1930 1723.8667 -2078.4749 -2078.4749 12059.363 -12059.363 1940 1716.7834 -2077.9708 -2077.9708 11370.549 -11370.549 1950 1731.1864 -2078.79 -2078.79 11574.461 -11574.461 1960 1796.6201 -2082.9305 -2082.9305 12663.746 -12663.746 1970 1773.3257 -2081.2032 -2081.2032 13670.843 -13670.843 1980 1852.2384 -2086.2466 -2086.2466 14369.346 -14369.346 1990 1870.3277 -2087.3396 -2087.3396 15639.515 -15639.515 2000 1861.4149 -2086.761 -2086.761 15563.494 -15563.494 Loop time of 0.401237 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2000 1861.4149 -2086.761 -2086.761 15563.494 -15563.494 2010 1861.4149 -2212.7146 -2212.7146 9362.873 -9362.873 2017 1861.4149 -2213.2734 -2213.2734 9400.4083 -9400.4083 Loop time of 0.0730581 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2000 1861.4149 -2082.3657 -2082.3657 14274.358 -14274.358 2010 1831.2986 -2080.4556 -2080.4556 14756.051 -14756.051 2020 1859.2918 -2082.4295 -2082.4295 13912.973 -13912.973 2030 1865.7779 -2083.0436 -2083.0436 13519.013 -13519.013 2040 1814.5902 -2079.9034 -2079.9034 13243.151 -13243.151 2050 1832.763 -2081.3588 -2081.3588 12475.381 -12475.381 2060 1821.2804 -2080.8725 -2080.8725 12926.71 -12926.71 2070 1799.7662 -2079.7283 -2079.7283 13346.228 -13346.228 2080 1798.1605 -2079.8851 -2079.8851 11203.462 -11203.462 2090 1788.0709 -2079.4657 -2079.4657 10582.009 -10582.009 2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933 Loop time of 0.40769 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933 2110 1758.6297 -2211.7125 -2211.7125 8525.1101 -8525.1101 2118 1758.6297 -2213.235 -2213.235 8694.091 -8694.091 Loop time of 0.0735021 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933 2110 1779.7559 -2082.5887 -2082.5887 12240.989 -12240.989 2120 1759.3862 -2080.0569 -2080.0569 12240.148 -12240.148 2130 1863.3933 -2084.401 -2084.401 12709.478 -12709.478 2140 1842.6154 -2087.4201 -2087.4201 11302.478 -11302.478 2150 1714.9002 -2082.0011 -2082.0011 11284.453 -11284.453 2160 1844.529 -2085.1133 -2085.1133 12071.977 -12071.977 2170 1817.914 -2086.5044 -2086.5044 11801.558 -11801.558 2180 1780.2708 -2085.4337 -2085.4337 11792.946 -11792.946 2190 1862.9279 -2089.8433 -2089.8433 11097.493 -11097.493 2200 1763.586 -2087.7319 -2087.7319 11053.381 -11053.381 Loop time of 0.401957 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2100 1763.586 -2087.7319 -2087.7319 11053.381 -11053.381 2110 1744.9165 -2086.7563 -2086.7563 11230.879 -11230.879 2120 1753.8466 -2087.5557 -2087.5557 10791.792 -10791.792 2130 1724.0891 -2085.7429 -2085.7429 11051.996 -11051.996 2140 1732.5017 -2086.3652 -2086.3652 11452.772 -11452.772 2150 1775.2262 -2089.1829 -2089.1829 10740.367 -10740.367 2160 1689.4481 -2083.4547 -2083.4547 10786.784 -10786.784 2170 1705.0501 -2084.2879 -2084.2879 10244.234 -10244.234 2180 1797.351 -2090.037 -2090.037 9378.6057 -9378.6057 2190 1702.7978 -2083.3581 -2083.3581 10293.561 -10293.561 2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33 Loop time of 0.402423 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33 2210 1728.7039 -2211.9759 -2211.9759 8365.3335 -8365.3335 2218 1728.7039 -2213.2882 -2213.2882 8486.3907 -8486.3907 Loop time of 0.0795391 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33 2210 1782.0701 -2087.2243 -2087.2243 11429.168 -11429.168 2220 1744.1748 -2083.7952 -2083.7952 12229.152 -12229.152 2230 1769.1904 -2084.3584 -2084.3584 12371.366 -12371.366 2240 1840.6127 -2087.8195 -2087.8195 11593.63 -11593.63 2250 1811.1768 -2084.5745 -2084.5745 11663.525 -11663.525 2260 1785.7264 -2081.617 -2081.617 12408.245 -12408.245 2270 1825.3331 -2082.9592 -2082.9592 12859.211 -12859.211 2280 1852.3907 -2083.5404 -2083.5404 11863.396 -11863.396 2290 1800.0114 -2079.0271 -2079.0271 11263.199 -11263.199 2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976 Loop time of 0.409182 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976 2310 1800.5241 -2212.3382 -2212.3382 8893.6756 -8893.6756 2319 1800.5241 -2213.3057 -2213.3057 8978.0691 -8978.0691 Loop time of 0.0872478 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976 2310 1845.9726 -2080.2977 -2080.2977 11021.907 -11021.907 2320 1821.3994 -2077.9714 -2077.9714 10708.504 -10708.504 2330 1833.9572 -2078.2191 -2078.2191 12043.565 -12043.565 2340 1864.8516 -2079.7807 -2079.7807 12655.764 -12655.764 2350 1849.3181 -2078.3984 -2078.3984 13041.646 -13041.646 2360 1869.0288 -2079.4589 -2079.4589 12226.177 -12226.177 2370 1844.389 -2077.692 -2077.692 11982.553 -11982.553 2380 1819.6703 -2075.994 -2075.994 11663.362 -11663.362 2390 1874.3666 -2079.5739 -2079.5739 11455.638 -11455.638 2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545 Loop time of 0.405753 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545 2410 1938.1832 -2212.2914 -2212.2914 9835.174 -9835.174 2418 1938.1832 -2213.2897 -2213.2897 9922.8468 -9922.8468 Loop time of 0.0804121 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545 2410 1830.6356 -2076.9996 -2076.9996 11456.198 -11456.198 2420 1812.2788 -2076.0596 -2076.0596 11071.939 -11071.939 2430 1820.3037 -2076.8651 -2076.8651 10471.973 -10471.973 2440 1755.562 -2072.8619 -2072.8619 10984.946 -10984.946 2450 1777.5324 -2074.526 -2074.526 11467.187 -11467.187 2460 1858.2972 -2080.0589 -2080.0589 11512.422 -11512.422 2470 1840.7125 -2079.1535 -2079.1535 12850.566 -12850.566 2480 1831.4164 -2078.8534 -2078.8534 13154.621 -13154.621 2490 1874.7179 -2082.0814 -2082.0814 12789.634 -12789.634 2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342 Loop time of 0.407438 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342 2510 1883.018 -2212.3799 -2212.3799 9468.081 -9468.081 2519 1883.018 -2213.3057 -2213.3057 9545.3946 -9545.3946 Loop time of 0.088824 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342 2510 1842.123 -2080.9921 -2080.9921 12584.315 -12584.315 2520 1839.0528 -2081.4412 -2081.4412 12069.349 -12069.349 2530 1833.9523 -2081.8194 -2081.8194 11269.223 -11269.223 2540 1789.755 -2079.6494 -2079.6494 11271 -11271 2550 1815.5867 -2082.0969 -2082.0969 10990.108 -10990.108 2560 1849.159 -2085.1016 -2085.1016 11174.692 -11174.692 2570 1779.4174 -2081.3184 -2081.3184 11317.309 -11317.309 2580 1735.8237 -2079.2032 -2079.2032 10750.403 -10750.403 2590 1737.6605 -2079.9854 -2079.9854 10148.558 -10148.558 2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415 Loop time of 0.406584 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415 2610 1746.3111 -2212.1275 -2212.1275 8524.2257 -8524.2257 2618 1746.3111 -2213.2771 -2213.2771 8605.7753 -8605.7753 Loop time of 0.076438 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415 2610 1738.3477 -2081.0933 -2081.0933 9889.9985 -9889.9985 2620 1734.7353 -2081.256 -2081.256 10910.173 -10910.173 2630 1758.6716 -2083.1526 -2083.1526 12061.393 -12061.393 2640 1805.4967 -2086.5137 -2086.5137 11990.898 -11990.898 2650 1826.2785 -2088.164 -2088.164 11525.827 -11525.827 2660 1813.9158 -2087.6686 -2087.6686 10871.082 -10871.082 2670 1759.5986 -2084.4107 -2084.4107 10404.604 -10404.604 2680 1723.2046 -2082.2894 -2082.2894 10328.836 -10328.836 2690 1715.8255 -2081.9911 -2081.9911 10757.711 -10757.711 2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633 Loop time of 0.40762 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633 2710 1737.1938 -2212.2454 -2212.2454 8473.7099 -8473.7099 2718 1737.1938 -2213.2663 -2213.2663 8540.9402 -8540.9402 Loop time of 0.078192 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633 2710 1733.7983 -2083.2737 -2083.2737 10611.674 -10611.674 2720 1813.2816 -2088.4611 -2088.4611 11347.089 -11347.089 2730 1801.9637 -2087.6437 -2087.6437 12313.911 -12313.911 2740 1752.4068 -2084.2968 -2084.2968 13342.334 -13342.334 2750 1816.5437 -2088.4018 -2088.4018 13666.553 -13666.553 2760 1860.8669 -2091.1979 -2091.1979 13192.676 -13192.676 2770 1819.0796 -2088.372 -2088.372 12084.254 -12084.254 2780 1760.2052 -2084.4429 -2084.4429 10694.87 -10694.87 2790 1703.6948 -2080.6063 -2080.6063 10741.392 -10741.392 2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662 Loop time of 0.405106 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662 2810 1732.6339 -2212.105 -2212.105 8455.4743 -8455.4743 2817 1732.6339 -2213.255 -2213.255 8507.5073 -8507.5073 Loop time of 0.0635118 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662 2810 1757.5174 -2083.5476 -2083.5476 10434.673 -10434.673 2820 1689.8298 -2078.5726 -2078.5726 10596.803 -10596.803 2830 1722.2852 -2080.0012 -2080.0012 11021.033 -11021.033 2840 1842.2617 -2086.9543 -2086.9543 11718.846 -11718.846 2850 1870.9006 -2087.7326 -2087.7326 12721.231 -12721.231 2860 1787.7562 -2081.1109 -2081.1109 12579.438 -12579.438 2870 1789.7706 -2080.0443 -2080.0443 11233.481 -11233.481 2880 1882.1399 -2084.8233 -2084.8233 10563.646 -10563.646 2890 1858.6458 -2081.9833 -2081.9833 11662.842 -11662.842 2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829 Loop time of 0.40631 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829 2910 1813.8041 -2211.4623 -2211.4623 8911.9781 -8911.9781 2920 1813.8041 -2213.2995 -2213.2995 9072.3562 -9072.3562 2921 1813.8041 -2213.3161 -2213.3161 9072.7585 -9072.7585 Loop time of 0.0914099 on 1 procs for 21 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829 2910 1860.9581 -2079.8735 -2079.8735 10644.997 -10644.997 2920 1806.1711 -2075.2749 -2075.2749 9959.4243 -9959.4243 2930 1727.6581 -2069.2228 -2069.2228 10328.597 -10328.597 2940 1772.4291 -2071.315 -2071.315 10348.141 -10348.141 2950 1854.1934 -2075.8498 -2075.8498 11330.357 -11330.357 2960 1925.6772 -2079.8404 -2079.8404 11569.691 -11569.691 2970 1866.2044 -2075.3923 -2075.3923 11223.131 -11223.131 2980 1868.3821 -2075.1798 -2075.1798 11614.694 -11614.694 2990 1919.3002 -2078.3088 -2078.3088 11849.294 -11849.294 3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301 Loop time of 0.408596 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301 3021 1885.2496 -2213.3199 -2213.3199 9564.5961 -9564.5961 Loop time of 0.0897839 on 1 procs for 21 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301 Loop time of 11.7172 on 1 procs for 21 steps with 511 atoms PRD stats: Dephase time (%) = 1.60053 (13.6597) Dynamics time (%) = 8.09952 (69.1252) Quench time (%) = 1.56777 (13.3801) Other time (%) = 0.251904 (2.14987) 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: 13350 ave 13350 max 13350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13350 Ave neighs/atom = 26.1252 Neighbor list builds = 96 Dangerous builds = 0