LAMMPS (7 Jul 2009) Processor partition = 2 # 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 3.66003 on 1 procs for 1000 steps with 511 atoms Pair time (%) = 3.58037 (97.8237) Neigh time (%) = 0.033457 (0.91412) Comm time (%) = 0.0131898 (0.360374) Outpt time (%) = 0.00144982 (0.0396124) Other time (%) = 0.0315549 (0.862151) 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 0.0633771 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 1551.2855 -2117.9099 -2117.9099 12546.672 -12546.672 1020 1665.3166 -2108.8895 -2108.8895 13772.765 -13772.765 1030 1840.6061 -2111.5256 -2111.5256 15068.816 -15068.816 1040 1731.2115 -2106.9828 -2106.9828 14894.323 -14894.323 1050 1769.4879 -2104.9651 -2104.9651 15665.195 -15665.195 1060 1702.0572 -2098.4743 -2098.4743 16064.27 -16064.27 1070 1788.9413 -2097.721 -2097.721 16752.035 -16752.035 1080 1781.4124 -2096.4767 -2096.4767 15516.127 -15516.127 1090 1786.8296 -2095.597 -2095.597 14705.583 -14705.583 1100 1706.3259 -2089.3909 -2089.3909 14474.69 -14474.69 Loop time of 0.389111 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1000 1706.3259 -2089.3909 -2089.3909 14474.69 -14474.69 1010 1718.1047 -2090.1016 -2090.1016 13410.786 -13410.786 1020 1761.8751 -2092.9213 -2092.9213 12872.48 -12872.48 1030 1691.0359 -2088.1898 -2088.1898 13435.931 -13435.931 1040 1645.4908 -2085.0808 -2085.0808 13867.035 -13867.035 1050 1776.5264 -2093.6204 -2093.6204 12668.091 -12668.091 1060 1747.6565 -2091.648 -2091.648 13353.363 -13353.363 1070 1660.8475 -2085.855 -2085.855 13428.695 -13428.695 1080 1694.828 -2087.9862 -2087.9862 13133.99 -13133.99 1090 1775.4253 -2093.212 -2093.212 12814.675 -12814.675 1100 1671.8616 -2086.3029 -2086.3029 13610.698 -13610.698 Loop time of 0.402879 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1100 1671.8616 -2086.3029 -2086.3029 13610.698 -13610.698 1110 1671.8616 -2212.6382 -2212.6382 8032.5831 -8032.5831 1116 1671.8616 -2213.2762 -2213.2762 8092.734 -8092.734 Loop time of 0.0687859 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1100 1671.8616 -2088.7287 -2088.7287 13195.311 -13195.311 1110 1714.6411 -2091.464 -2091.464 12527.512 -12527.512 1120 1667.9881 -2088.2828 -2088.2828 13012.364 -13012.364 1130 1651.2917 -2087.057 -2087.057 13310.41 -13310.41 1140 1695.339 -2089.8245 -2089.8245 12854.411 -12854.411 1150 1689.655 -2089.3232 -2089.3232 12904.135 -12904.135 1160 1683.1136 -2088.771 -2088.771 13693.677 -13693.677 1170 1711.9551 -2090.5471 -2090.5471 14211.326 -14211.326 1180 1759.7712 -2093.611 -2093.611 14127.767 -14127.767 1190 1709.3447 -2090.1929 -2090.1929 14806.283 -14806.283 1200 1812.1996 -2096.9141 -2096.9141 14257.721 -14257.721 Loop time of 0.396506 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1200 1812.1996 -2096.9141 -2096.9141 14257.721 -14257.721 1210 1812.1996 -2212.76 -2212.76 9029.5726 -9029.5726 1217 1812.1996 -2213.3112 -2213.3112 9059.5958 -9059.5958 Loop time of 0.0734172 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1200 1812.1996 -2093.1442 -2093.1442 14062.195 -14062.195 1210 1949.2068 -2102.223 -2102.223 13354.135 -13354.135 1220 1570.2386 -2077.2617 -2077.2617 14591.925 -14591.925 1230 1648.3453 -2082.3087 -2082.3087 13183.94 -13183.94 1240 1849.8195 -2095.4882 -2095.4882 10672.219 -10672.219 1250 1501.89 -2072.4466 -2072.4466 10774.304 -10774.304 1260 1510.5253 -2072.8115 -2072.8115 11444.738 -11444.738 1270 1877.2702 -2096.7798 -2096.7798 11044.592 -11044.592 1280 1700.6244 -2085.0169 -2085.0169 14019.144 -14019.144 1290 1703.9066 -2085.1262 -2085.1262 16626.683 -16626.683 1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05 Loop time of 0.4012 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05 1310 2115.7452 -2212.785 -2212.785 11109.54 -11109.54 1317 2115.7452 -2213.3156 -2213.3156 11145.69 -11145.69 Loop time of 0.078444 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05 1310 1838.8787 -2092.4652 -2092.4652 14684.936 -14684.936 1320 1787.7687 -2091.7011 -2091.7011 14553.105 -14553.105 1330 1843.2761 -2094.5936 -2094.5936 14190.824 -14190.824 1340 1744.4737 -2090.9418 -2090.9418 14371.085 -14371.085 1350 1831.2387 -2093.0039 -2093.0039 14782.936 -14782.936 1360 1842.259 -2095.8141 -2095.8141 14082.75 -14082.75 1370 1701.8859 -2089.335 -2089.335 13213.421 -13213.421 1380 1796.4924 -2089.0685 -2089.0685 13350.16 -13350.16 1390 1819.7284 -2090.3619 -2090.3619 13694.599 -13694.599 1400 1810.0905 -2091.0357 -2091.0357 12532.715 -12532.715 Loop time of 0.404607 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1300 1810.0905 -2091.0357 -2091.0357 12532.715 -12532.715 1310 1779.1932 -2089.0059 -2089.0059 11332.896 -11332.896 1320 1710.0984 -2084.4257 -2084.4257 10540.708 -10540.708 1330 1658.7234 -2080.9541 -2080.9541 9974.4758 -9974.4758 1340 1663.5306 -2081.1229 -2081.1229 10808.934 -10808.934 1350 1735.6253 -2085.7168 -2085.7168 11319.547 -11319.547 1360 1726.7343 -2084.9955 -2084.9955 11615.836 -11615.836 1370 1704.0004 -2083.3705 -2083.3705 11503.878 -11503.878 1380 1746.5882 -2086.0546 -2086.0546 11192.62 -11192.62 1390 1798.2542 -2089.3634 -2089.3634 12189.133 -12189.133 1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302 Loop time of 0.403747 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302 1410 1780.889 -2212.2935 -2212.2935 8752.9576 -8752.9576 1417 1780.889 -2213.2682 -2213.2682 8844.1547 -8844.1547 Loop time of 0.071816 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302 1410 1763.8717 -2086.9948 -2086.9948 13065.537 -13065.537 1420 1826.7279 -2091.113 -2091.113 12557.3 -12557.3 1430 1753.0423 -2086.2366 -2086.2366 12628.789 -12628.789 1440 1716.9811 -2083.8104 -2083.8104 12041.614 -12041.614 1450 1774.6751 -2087.5422 -2087.5422 11290.522 -11290.522 1460 1722.7016 -2084.0322 -2084.0322 11875.785 -11875.785 1470 1694.016 -2082.043 -2082.043 12030.531 -12030.531 1480 1710.2403 -2082.9692 -2082.9692 12215.477 -12215.477 1490 1811.728 -2089.5327 -2089.5327 11865.161 -11865.161 1500 1790.8776 -2088.0855 -2088.0855 12032.121 -12032.121 Loop time of 0.404025 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1500 1790.8776 -2088.0855 -2088.0855 12032.121 -12032.121 1510 1790.8776 -2212.5037 -2212.5037 8853.3168 -8853.3168 1519 1790.8776 -2213.3033 -2213.3033 8911.117 -8911.117 Loop time of 0.087126 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1500 1790.8776 -2093.2259 -2093.2259 12243.893 -12243.893 1510 1696.1353 -2086.9252 -2086.9252 11733.266 -11733.266 1520 1684.9884 -2086.0777 -2086.0777 11832.58 -11832.58 1530 1752.9913 -2090.4153 -2090.4153 11677.906 -11677.906 1540 1736.3514 -2089.1924 -2089.1924 10345.901 -10345.901 1550 1619.9489 -2081.3762 -2081.3762 10289.047 -10289.047 1560 1645.5236 -2082.8518 -2082.8518 9976.2929 -9976.2929 1570 1732.1448 -2088.3314 -2088.3314 9436.1194 -9436.1194 1580 1658.8984 -2083.2783 -2083.2783 10707.107 -10707.107 1590 1696.2313 -2085.523 -2085.523 11934.184 -11934.184 1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75 Loop time of 0.400537 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75 1610 1759.0568 -2212.1107 -2212.1107 8645.8852 -8645.8852 1620 1759.0568 -2213.2686 -2213.2686 8690.0731 -8690.0731 Loop time of 0.0888629 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75 1610 1832.6949 -2084.4961 -2084.4961 15037.527 -15037.527 1620 1758.2986 -2081.6797 -2081.6797 14034.624 -14034.624 1630 1836.884 -2084.0847 -2084.0847 13882.914 -13882.914 1640 1717.177 -2078.5924 -2078.5924 14891.055 -14891.055 1650 1815.9129 -2079.6003 -2079.6003 14957.581 -14957.581 1660 1856.8861 -2083.35 -2083.35 14873.271 -14873.271 1670 1869.73 -2087.98 -2087.98 14181.272 -14181.272 1680 1762.892 -2085.5617 -2085.5617 13314.825 -13314.825 1690 1751.8969 -2082.3664 -2082.3664 14373.972 -14373.972 1700 1793.9945 -2081.9412 -2081.9412 13890.812 -13890.812 Loop time of 0.408175 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1600 1793.9945 -2081.9412 -2081.9412 13890.812 -13890.812 1610 1816.5531 -2083.4118 -2083.4118 13070.692 -13070.692 1620 1770.7934 -2080.3843 -2080.3843 12933.718 -12933.718 1630 1787.1107 -2081.4342 -2081.4342 12996.65 -12996.65 1640 1817.9861 -2083.4521 -2083.4521 13224.165 -13224.165 1650 1768.8444 -2080.1886 -2080.1886 14027.694 -14027.694 1660 1846.802 -2085.3191 -2085.3191 13054.104 -13054.104 1670 1818.5801 -2083.4824 -2083.4824 12761.367 -12761.367 1680 1747.3118 -2078.8008 -2078.8008 12743.745 -12743.745 1690 1799.42 -2082.2212 -2082.2212 12733.565 -12733.565 1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945 Loop time of 0.405981 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945 1710 1829.0663 -2212.6518 -2212.6518 9107.8041 -9107.8041 1717 1829.0663 -2213.3036 -2213.3036 9175.3 -9175.3 Loop time of 0.0729899 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945 1710 1779.5524 -2080.8994 -2080.8994 14128.185 -14128.185 1720 1827.7823 -2084.0764 -2084.0764 14610.742 -14610.742 1730 1888.0371 -2088.0924 -2088.0924 14596.967 -14596.967 1740 1796.6692 -2082.1525 -2082.1525 15178.036 -15178.036 1750 1822.4967 -2083.9417 -2083.9417 13945.827 -13945.827 1760 1829.4949 -2084.4776 -2084.4776 12874.04 -12874.04 1770 1814.8754 -2083.6 -2083.6 12614.285 -12614.285 1780 1765.9084 -2080.4333 -2080.4333 13078.099 -13078.099 1790 1789.7561 -2082.0285 -2082.0285 14554.229 -14554.229 1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939 Loop time of 0.403329 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939 1810 1829.1775 -2212.3837 -2212.3837 9102.0595 -9102.0595 1819 1829.1775 -2213.3066 -2213.3066 9177.2688 -9177.2688 Loop time of 0.081887 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939 1810 1777.6043 -2081.256 -2081.256 12463.518 -12463.518 1820 1752.5175 -2079.5914 -2079.5914 12261.057 -12261.057 1830 1822.6684 -2084.1824 -2084.1824 12800.802 -12800.802 1840 1818.7615 -2083.9013 -2083.9013 14246.534 -14246.534 1850 1819.5415 -2083.9648 -2083.9648 14737.968 -14737.968 1860 1846.0354 -2085.7448 -2085.7448 13876.282 -13876.282 1870 1836.188 -2085.1821 -2085.1821 13451.13 -13451.13 1880 1740.2796 -2078.9273 -2078.9273 13479.681 -13479.681 1890 1822.1093 -2084.357 -2084.357 12947.829 -12947.829 1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582 Loop time of 0.403207 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582 1910 1839.3254 -2212.5066 -2212.5066 9226.4443 -9226.4443 1920 1839.3254 -2213.3139 -2213.3139 9246.9668 -9246.9668 Loop time of 0.0949988 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582 1910 1760.5454 -2080.3881 -2080.3881 13962.901 -13962.901 1920 1766.8442 -2080.8185 -2080.8185 13558.424 -13558.424 1930 1812.0377 -2083.78 -2083.78 14118.942 -14118.942 1940 1782.0631 -2081.7843 -2081.7843 14045.251 -14045.251 1950 1795.5227 -2082.6404 -2082.6404 13504.019 -13504.019 1960 1851.5714 -2086.3229 -2086.3229 12292.182 -12292.182 1970 1769.9723 -2080.9597 -2080.9597 12751.544 -12751.544 1980 1751.4323 -2079.7264 -2079.7264 13959.012 -13959.012 1990 1852.2652 -2086.3356 -2086.3356 14510.278 -14510.278 2000 1848.057 -2086.0639 -2086.0639 14799.833 -14799.833 Loop time of 0.405777 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2000 1848.057 -2086.0639 -2086.0639 14799.833 -14799.833 2010 1848.057 -2212.5692 -2212.5692 9241.8134 -9241.8134 2020 1848.057 -2213.3181 -2213.3181 9311.1322 -9311.1322 Loop time of 0.09516 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2000 1848.057 -2082.3657 -2082.3657 14182.615 -14182.615 2010 1850.2978 -2082.5939 -2082.5939 13998.468 -13998.468 2020 1821.926 -2080.85 -2080.85 14517.059 -14517.059 2030 1861.0699 -2083.5936 -2083.5936 13976.878 -13976.878 2040 1856.7795 -2083.5295 -2083.5295 13644.33 -13644.33 2050 1777.6702 -2078.5657 -2078.5657 13475.682 -13475.682 2060 1744.0264 -2076.5487 -2076.5487 12488.433 -12488.433 2070 1794.1616 -2079.9962 -2079.9962 11607.652 -11607.652 2080 1806.1957 -2080.8953 -2080.8953 11574.441 -11574.441 2090 1849.1478 -2083.8567 -2083.8567 12488.614 -12488.614 2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871 Loop time of 0.405069 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871 2110 1840.3571 -2212.0031 -2212.0031 9154.4944 -9154.4944 2118 1840.3571 -2213.2497 -2213.2497 9248.4884 -9248.4884 Loop time of 0.078826 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871 2110 1826.6272 -2086.1289 -2086.1289 12675.078 -12675.078 2120 1674.4237 -2078.0255 -2078.0255 12593.454 -12593.454 2130 1839.9408 -2080.8007 -2080.8007 12862.402 -12862.402 2140 1789.9998 -2080.299 -2080.299 12522.261 -12522.261 2150 1839.1192 -2083.0369 -2083.0369 12821.222 -12821.222 2160 1783.041 -2082.1095 -2082.1095 12081.232 -12081.232 2170 1737.2092 -2078.1363 -2078.1363 12590.937 -12590.937 2180 1831.5754 -2080.3657 -2080.3657 13537.672 -13537.672 2190 1854.2487 -2084.1235 -2084.1235 12138.181 -12138.181 2200 1777.3351 -2082.8432 -2082.8432 11143.249 -11143.249 Loop time of 0.402123 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2100 1777.3351 -2082.8432 -2082.8432 11143.249 -11143.249 2110 1726.6282 -2079.6804 -2079.6804 10594.068 -10594.068 2120 1706.0828 -2078.4323 -2078.4323 10571.222 -10571.222 2130 1712 -2078.8043 -2078.8043 12055.244 -12055.244 2140 1814.289 -2085.4462 -2085.4462 12748.584 -12748.584 2150 1826.1281 -2086.0903 -2086.0903 13181.061 -13181.061 2160 1814.9836 -2085.2506 -2085.2506 13783.944 -13783.944 2170 1838.2797 -2086.6927 -2086.6927 13724.207 -13724.207 2180 1854.5521 -2087.7198 -2087.7198 13265.04 -13265.04 2190 1772.8999 -2082.3241 -2082.3241 12440.79 -12440.79 2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654 Loop time of 0.404124 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654 2210 1827.1037 -2212.2645 -2212.2645 9082.4653 -9082.4653 2218 1827.1037 -2213.2791 -2213.2791 9158.6844 -9158.6844 Loop time of 0.0797448 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654 2210 1768.0961 -2082.0127 -2082.0127 10274.787 -10274.787 2220 1686.212 -2076.5726 -2076.5726 10340.001 -10340.001 2230 1721.4951 -2078.7205 -2078.7205 10357.036 -10357.036 2240 1774.2678 -2081.8701 -2081.8701 10634.515 -10634.515 2250 1759.3916 -2080.4241 -2080.4241 11863.998 -11863.998 2260 1811.09 -2083.2363 -2083.2363 12564.393 -12564.393 2270 1828.2714 -2083.6276 -2083.6276 13553.941 -13553.941 2280 1803.2934 -2081.1174 -2081.1174 13315.78 -13315.78 2290 1924.5845 -2088.1078 -2088.1078 13081.487 -13081.487 2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014 Loop time of 0.40755 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014 2310 1971.1015 -2212.5647 -2212.5647 10080.999 -10080.999 2316 1971.1015 -2213.2583 -2213.2583 10146.497 -10146.497 Loop time of 0.0698569 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014 2310 1815.8108 -2078.8517 -2078.8517 13395.532 -13395.532 2320 1846.9778 -2079.9003 -2079.9003 12127.422 -12127.422 2330 1831.6993 -2077.7815 -2077.7815 11343.937 -11343.937 2340 1696.0458 -2067.6926 -2067.6926 11656.574 -11656.574 2350 1862.3559 -2077.3762 -2077.3762 13186.727 -13186.727 2360 1971.5479 -2083.1838 -2083.1838 14307.873 -14307.873 2370 1884.8486 -2076.2898 -2076.2898 15429.356 -15429.356 2380 1871.0418 -2074.4063 -2074.4063 15285.758 -15285.758 2390 1960.7663 -2079.4883 -2079.4883 14090.294 -14090.294 2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14 Loop time of 0.406558 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14 2410 1964.1471 -2212.1166 -2212.1166 10039.236 -10039.236 2419 1964.1471 -2213.3133 -2213.3133 10105.106 -10105.106 Loop time of 0.0844181 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14 2410 1909.3798 -2075.1352 -2075.1352 13791.102 -13791.102 2420 1831.2853 -2069.8037 -2069.8037 12674.837 -12674.837 2430 1794.4447 -2067.2454 -2067.2454 12451.531 -12451.531 2440 1898.8492 -2074.027 -2074.027 11472.436 -11472.436 2450 1928.0971 -2075.9725 -2075.9725 11073.869 -11073.869 2460 1849.4431 -2070.9509 -2070.9509 12482.646 -12482.646 2470 1869.171 -2072.508 -2072.508 13374.914 -13374.914 2480 1936.5659 -2077.3349 -2077.3349 13422.971 -13422.971 2490 1874.4412 -2073.7744 -2073.7744 13080.429 -13080.429 2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135 Loop time of 0.407417 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135 2510 1878.5245 -2212.4007 -2212.4007 9458.468 -9458.468 2520 1878.5245 -2213.2968 -2213.2968 9515.2977 -9515.2977 Loop time of 0.092623 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135 2510 1908.1964 -2077.4687 -2077.4687 13171.138 -13171.138 2520 1891.8983 -2077.3703 -2077.3703 13025.79 -13025.79 2530 1805.9287 -2072.732 -2072.732 13052.754 -13052.754 2540 1907.4432 -2080.513 -2080.513 13350.903 -13350.903 2550 1903.3638 -2081.4497 -2081.4497 14026.866 -14026.866 2560 1866.7871 -2080.2682 -2080.2682 14324.539 -14324.539 2570 1912.2862 -2084.5412 -2084.5412 13517.093 -13517.093 2580 1823.4886 -2079.8938 -2079.8938 12939.26 -12939.26 2590 1820.8017 -2080.7976 -2080.7976 12196.4 -12196.4 2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615 Loop time of 0.405637 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615 2610 1815.0263 -2212.4191 -2212.4191 9003.0001 -9003.0001 2618 1815.0263 -2213.3107 -2213.3107 9082.241 -9082.241 Loop time of 0.077327 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615 2610 1812.4752 -2081.983 -2081.983 12506.037 -12506.037 2620 1770.8161 -2079.8971 -2079.8971 11817.623 -11817.623 2630 1769.7196 -2080.3474 -2080.3474 11656.495 -11656.495 2640 1747.6517 -2079.2761 -2079.2761 11550.567 -11550.567 2650 1788.0883 -2082.2101 -2082.2101 12481.989 -12481.989 2660 1877.5668 -2088.3511 -2088.3511 12884.557 -12884.557 2670 1804.514 -2083.8007 -2083.8007 14070.41 -14070.41 2680 1743.9276 -2080.0262 -2080.0262 14023.892 -14023.892 2690 1830.389 -2085.8927 -2085.8927 12300.015 -12300.015 2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005 Loop time of 0.406434 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005 2710 1798.3387 -2212.3073 -2212.3073 8884.0648 -8884.0648 2717 1798.3387 -2213.1852 -2213.1852 8951.458 -8951.458 Loop time of 0.0712769 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005 2710 1754.9853 -2081.1966 -2081.1966 10895.748 -10895.748 2720 1813.5858 -2085.1493 -2085.1493 10494.083 -10494.083 2730 1730.9126 -2079.7565 -2079.7565 12007.393 -12007.393 2740 1678.3321 -2076.26 -2076.26 12103.273 -12103.273 2750 1792.3155 -2083.6408 -2083.6408 10910.021 -10910.021 2760 1793.3457 -2083.5335 -2083.5335 11112.58 -11112.58 2770 1783.3647 -2082.7064 -2082.7064 12414.624 -12414.624 2780 1890.7919 -2089.6318 -2089.6318 13035.881 -13035.881 2790 1958.4314 -2094.0529 -2094.0529 12945.513 -12945.513 2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205 Loop time of 0.400116 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205 2810 1846.9748 -2212.2819 -2212.2819 9255.2037 -9255.2037 2817 1846.9748 -2213.302 -2213.302 9297.9895 -9297.9895 Loop time of 0.0710561 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205 2810 1737.7653 -2079.8369 -2079.8369 12161.013 -12161.013 2820 1778.661 -2082.6812 -2082.6812 10884.363 -10884.363 2830 1680.2922 -2076.2683 -2076.2683 10893.477 -10893.477 2840 1628.6318 -2072.7953 -2072.7953 11286.163 -11286.163 2850 1756.1404 -2080.9591 -2080.9591 10566.828 -10566.828 2860 1813.0088 -2084.3621 -2084.3621 10908.878 -10908.878 2870 1799.712 -2083.1352 -2083.1352 11877.702 -11877.702 2880 1847.7942 -2085.9613 -2085.9613 13148.415 -13148.415 2890 1866.4591 -2086.8865 -2086.8865 14310.701 -14310.701 2900 1835.8467 -2084.6274 -2084.6274 14718.615 -14718.615 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 2900 1835.8467 -2084.6274 -2084.6274 14718.615 -14718.615 2910 1835.8467 -2212.3349 -2212.3349 9142.28 -9142.28 2919 1835.8467 -2213.309 -2213.309 9226.5413 -9226.5413 Loop time of 0.085897 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2900 1835.8467 -2077.8568 -2077.8568 12512.22 -12512.22 2910 1886.9145 -2081.0447 -2081.0447 11832.188 -11832.188 2920 1874.5079 -2080.147 -2080.147 10664.366 -10664.366 2930 1771.5828 -2073.3548 -2073.3548 11388.497 -11388.497 2940 1796.0834 -2074.9646 -2074.9646 10567.4 -10567.4 2950 1852.9035 -2078.6967 -2078.6967 10363.875 -10363.875 2960 1825.1574 -2076.9107 -2076.9107 9902.11 -9902.11 2970 1761.9936 -2072.8115 -2072.8115 9815.4957 -9815.4957 2980 1845.6888 -2078.3982 -2078.3982 9938.8976 -9938.8976 2990 1856.6545 -2079.2407 -2079.2407 11818.597 -11818.597 3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559 Loop time of 0.407106 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559 3020 1824.1742 -2213.3189 -2213.3189 9143.6395 -9143.6395 Loop time of 0.0934651 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559 Loop time of 11.7175 on 1 procs for 20 steps with 511 atoms PRD stats: Dephase time (%) = 1.60402 (13.6891) Dynamics time (%) = 8.08482 (68.9981) Quench time (%) = 1.61798 (13.8083) Other time (%) = 0.252288 (2.15309) 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: 13366 ave 13366 max 13366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13366 Ave neighs/atom = 26.1566 Neighbor list builds = 97 Dangerous builds = 0