LAMMPS (7 Jul 2009) Processor partition = 1 # 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 3.66762 on 1 procs for 1000 steps with 511 atoms Pair time (%) = 3.58776 (97.8225) Neigh time (%) = 0.033493 (0.913209) Comm time (%) = 0.0132239 (0.360558) Outpt time (%) = 0.00147486 (0.0402129) Other time (%) = 0.0316696 (0.863492) 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 0.0634201 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 1462.156 -2112.018 -2112.018 12059.159 -12059.159 1020 1740.0517 -2107.9091 -2107.9091 14559.725 -14559.725 1030 1715.1602 -2102.2518 -2102.2518 14347.184 -14347.184 1040 1765.9735 -2099.9711 -2099.9711 14914.942 -14914.942 1050 1757.1389 -2097.1242 -2097.1242 15020.254 -15020.254 1060 1755.6841 -2094.1832 -2094.1832 14332.689 -14332.689 1070 1823.8612 -2095.7465 -2095.7465 16132.332 -16132.332 1080 1805.3462 -2096.1059 -2096.1059 15711.76 -15711.76 1090 1810.02 -2096.7672 -2096.7672 14823.363 -14823.363 1100 1779.0146 -2095.3911 -2095.3911 14508.043 -14508.043 Loop time of 0.390754 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1000 1779.0146 -2095.3911 -2095.3911 14508.043 -14508.043 1010 1710.8709 -2090.8658 -2090.8658 14235.104 -14235.104 1020 1753.7138 -2093.6409 -2093.6409 12602.819 -12602.819 1030 1707.2548 -2090.5163 -2090.5163 12081.406 -12081.406 1040 1628.6984 -2085.2471 -2085.2471 11680.813 -11680.813 1050 1627.3751 -2085.0194 -2085.0194 10732.414 -10732.414 1060 1695.3446 -2089.3593 -2089.3593 11067.738 -11067.738 1070 1669.4055 -2087.5128 -2087.5128 12082.9 -12082.9 1080 1687.0077 -2088.5544 -2088.5544 12044.068 -12044.068 1090 1705.5334 -2089.6547 -2089.6547 12002.045 -12002.045 1100 1717.9863 -2090.375 -2090.375 11576.416 -11576.416 Loop time of 0.404231 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1100 1717.9863 -2090.375 -2090.375 11576.416 -11576.416 1110 1717.9863 -2212.195 -2212.195 8304.9451 -8304.9451 1117 1717.9863 -2213.2622 -2213.2622 8409.3719 -8409.3719 Loop time of 0.0675159 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1100 1717.9863 -2088.7287 -2088.7287 13512.098 -13512.098 1110 1764.8885 -2091.7441 -2091.7441 13067.322 -13067.322 1120 1716.4406 -2088.4858 -2088.4858 13844.698 -13844.698 1130 1680.9848 -2086.0621 -2086.0621 14114.704 -14114.704 1140 1735.7936 -2089.5796 -2089.5796 13146.532 -13146.532 1150 1690.6413 -2086.5054 -2086.5054 11807.369 -11807.369 1160 1688.3365 -2086.2446 -2086.2446 11872.678 -11872.678 1170 1774.7475 -2091.8426 -2091.8426 12738.266 -12738.266 1180 1749.8048 -2090.1387 -2090.1387 13339.506 -13339.506 1190 1669.8108 -2084.7806 -2084.7806 14259.456 -14259.456 1200 1801.5959 -2093.3859 -2093.3859 14012.408 -14012.408 Loop time of 0.402963 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1200 1801.5959 -2093.3859 -2093.3859 14012.408 -14012.408 1210 1801.5959 -2212.7662 -2212.7662 8945.4082 -8945.4082 1217 1801.5959 -2213.3072 -2213.3072 8992.0023 -8992.0023 Loop time of 0.0754712 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1200 1801.5959 -2093.1442 -2093.1442 13989.369 -13989.369 1210 1949.5918 -2102.9271 -2102.9271 13441.763 -13441.763 1220 1616.8539 -2081.0121 -2081.0121 14495.885 -14495.885 1230 1722.3 -2087.8971 -2087.8971 13393.32 -13393.32 1240 1855.5707 -2096.6317 -2096.6317 11297.733 -11297.733 1250 1503.6073 -2073.3518 -2073.3518 11591.136 -11591.136 1260 1539.0998 -2075.5048 -2075.5048 11229.569 -11229.569 1270 1853.2995 -2096.0197 -2096.0197 10824.946 -10824.946 1280 1660.7503 -2083.2021 -2083.2021 12793.637 -12793.637 1290 1649.6309 -2082.3267 -2082.3267 15227.205 -15227.205 1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01 Loop time of 0.400324 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01 1310 2054.767 -2212.7212 -2212.7212 10716.382 -10716.382 1317 2054.767 -2213.2802 -2213.2802 10730.161 -10730.161 Loop time of 0.0671589 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01 1310 1814.6999 -2090.7412 -2090.7412 14067.302 -14067.302 1320 1834.0997 -2093.017 -2093.017 14816.67 -14816.67 1330 1777.4419 -2091.5435 -2091.5435 15045.939 -15045.939 1340 1743.5598 -2087.8103 -2087.8103 14456.201 -14456.201 1350 1781.9455 -2086.5902 -2086.5902 14591.219 -14591.219 1360 1838.3152 -2089.1087 -2089.1087 14004.967 -14004.967 1370 1732.3288 -2084.6331 -2084.6331 14013.899 -14013.899 1380 1857.8818 -2088.4505 -2088.4505 14001.005 -14001.005 1390 1797.5511 -2088.303 -2088.303 13461.451 -13461.451 1400 1740.7259 -2084.3749 -2084.3749 13165.433 -13165.433 Loop time of 0.403699 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1300 1740.7259 -2084.3749 -2084.3749 13165.433 -13165.433 1310 1818.1267 -2089.4512 -2089.4512 11962.593 -11962.593 1320 1767.2565 -2086.0791 -2086.0791 12385.21 -12385.21 1330 1703.6835 -2081.8431 -2081.8431 13268.069 -13268.069 1340 1794.412 -2087.752 -2087.752 13106.368 -13106.368 1350 1802.617 -2088.2531 -2088.2531 12264.6 -12264.6 1360 1681.0086 -2080.1854 -2080.1854 12388.62 -12388.62 1370 1757.2 -2085.1188 -2085.1188 11633.903 -11633.903 1380 1839.3472 -2090.4758 -2090.4758 11770.167 -11770.167 1390 1687.1014 -2080.392 -2080.392 13537.57 -13537.57 1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766 Loop time of 0.404895 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766 1410 1706.4294 -2212.4383 -2212.4383 8287.3975 -8287.3975 1419 1706.4294 -2213.299 -2213.299 8335.7496 -8335.7496 Loop time of 0.077667 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766 1410 1852.1739 -2091.094 -2091.094 14142.798 -14142.798 1420 1765.3202 -2085.3267 -2085.3267 14122.036 -14122.036 1430 1758.7407 -2084.8537 -2084.8537 13457.975 -13457.975 1440 1853.3595 -2091.0744 -2091.0744 12527.973 -12527.973 1450 1673.1963 -2079.1746 -2079.1746 12505.781 -12505.781 1460 1640.8978 -2076.9373 -2076.9373 13407.527 -13407.527 1470 1870.0825 -2091.9155 -2091.9155 12724.065 -12724.065 1480 1808.0351 -2087.7671 -2087.7671 13092.534 -13092.534 1490 1756.4969 -2084.3497 -2084.3497 13580.273 -13580.273 1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479 Loop time of 0.404468 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479 1510 1891.2823 -2212.6226 -2212.6226 9570.8903 -9570.8903 1517 1891.2823 -2213.2456 -2213.2456 9596.1238 -9596.1238 Loop time of 0.0756929 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479 1510 1835.2631 -2089.5942 -2089.5942 13415.389 -13415.389 1520 1646.9847 -2077.1988 -2077.1988 13814.828 -13814.828 1530 1732.2912 -2082.7436 -2082.7436 12424.251 -12424.251 1540 1798.0604 -2086.9775 -2086.9775 11491.927 -11491.927 1550 1681.6493 -2079.2035 -2079.2035 12088.065 -12088.065 1560 1736.0326 -2082.6691 -2082.6691 12023.853 -12023.853 1570 1806.9939 -2087.219 -2087.219 12426.51 -12426.51 1580 1802.2994 -2086.8465 -2086.8465 13017.499 -13017.499 1590 1726.1866 -2081.7764 -2081.7764 13989.517 -13989.517 1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735 Loop time of 0.404589 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735 1610 1741.2757 -2212.4447 -2212.4447 8592.7877 -8592.7877 1617 1741.2757 -2213.2663 -2213.2663 8574.6337 -8574.6337 Loop time of 0.068249 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735 1610 1841.6256 -2085.3721 -2085.3721 13529.294 -13529.294 1620 1770.4865 -2083.3926 -2083.3926 12931.819 -12931.819 1630 1840.0359 -2086.0291 -2086.0291 13047.81 -13047.81 1640 1763.4997 -2083.6234 -2083.6234 13453.063 -13453.063 1650 1773.0532 -2081.8219 -2081.8219 14538.312 -14538.312 1660 1864.6523 -2086.0648 -2086.0648 13880.139 -13880.139 1670 1813.469 -2086.9647 -2086.9647 12771.911 -12771.911 1680 1813.2704 -2087.8475 -2087.8475 13007.46 -13007.46 1690 1797.2015 -2087.6816 -2087.6816 12576.836 -12576.836 1700 1787.5585 -2086.8599 -2086.8599 13170.947 -13170.947 Loop time of 0.402136 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1600 1787.5585 -2086.8599 -2086.8599 13170.947 -13170.947 1610 1829.9392 -2089.6614 -2089.6614 12873.976 -12873.976 1620 1770.9987 -2085.782 -2085.782 12603.878 -12603.878 1630 1769.7194 -2085.6885 -2085.6885 12675.757 -12675.757 1640 1804.4617 -2087.9387 -2087.9387 11909.112 -11909.112 1650 1845.0542 -2090.6152 -2090.6152 11323.465 -11323.465 1660 1714.7599 -2082.0238 -2082.0238 11591.028 -11591.028 1670 1715.1014 -2081.9875 -2081.9875 11822.951 -11822.951 1680 1800.3552 -2087.4938 -2087.4938 11166.83 -11166.83 1690 1769.7408 -2085.3809 -2085.3809 11041.291 -11041.291 1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57 Loop time of 0.402911 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57 1710 1717.2259 -2212.2678 -2212.2678 8342.3238 -8342.3238 1720 1717.2259 -2213.297 -2213.297 8406.2448 -8406.2448 Loop time of 0.0955269 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57 1710 1743.8133 -2083.4464 -2083.4464 9706.2316 -9706.2316 1720 1681.4304 -2079.1638 -2079.1638 8887.0576 -8887.0576 1730 1677.0487 -2078.6549 -2078.6549 10339.609 -10339.609 1740 1761.6657 -2083.9668 -2083.9668 12108.072 -12108.072 1750 1821.5132 -2087.6798 -2087.6798 12398.659 -12398.659 1760 1813.4378 -2086.9936 -2086.9936 13621.541 -13621.541 1770 1859.9418 -2089.9793 -2089.9793 13832.32 -13832.32 1780 1902.6733 -2092.8262 -2092.8262 12741.85 -12741.85 1790 1777.7573 -2084.6752 -2084.6752 12733.876 -12733.876 1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244 Loop time of 0.40642 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244 1810 1759.7759 -2212.4609 -2212.4609 8636.5017 -8636.5017 1817 1759.7759 -2213.2622 -2213.2622 8693.2967 -8693.2967 Loop time of 0.073983 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244 1810 1713.6763 -2080.505 -2080.505 11629.843 -11629.843 1820 1748.0019 -2082.6881 -2082.6881 10783.194 -10783.194 1830 1718.3177 -2080.5936 -2080.5936 10018.325 -10018.325 1840 1712.1031 -2079.9958 -2079.9958 10658.074 -10658.074 1850 1796.9976 -2085.3763 -2085.3763 10902.847 -10902.847 1860 1787.2723 -2084.5357 -2084.5357 12658.523 -12658.523 1870 1807.6099 -2085.7216 -2085.7216 13496.273 -13496.273 1880 1839.2144 -2087.7006 -2087.7006 13003.035 -13003.035 1890 1790.8045 -2084.4499 -2084.4499 12919.257 -12919.257 1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953 Loop time of 0.403926 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953 1910 1791.5871 -2212.7757 -2212.7757 8910.5099 -8910.5099 1919 1791.5871 -2213.3111 -2213.3111 8926.8306 -8926.8306 Loop time of 0.0867412 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953 1910 1789.1364 -2084.2487 -2084.2487 12621.903 -12621.903 1920 1837.4285 -2087.4046 -2087.4046 11613.273 -11613.273 1930 1736.1297 -2080.6984 -2080.6984 11629.12 -11629.12 1940 1745.3899 -2081.2474 -2081.2474 11395.732 -11395.732 1950 1777.1823 -2083.2327 -2083.2327 11282.441 -11282.441 1960 1700.178 -2077.9973 -2077.9973 11489.25 -11489.25 1970 1844.7635 -2087.3391 -2087.3391 11392.242 -11392.242 1980 1889.6247 -2090.1558 -2090.1558 11991.154 -11991.154 1990 1753.3865 -2081.1232 -2081.1232 13054.536 -13054.536 2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648 Loop time of 0.405285 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648 2010 1773.077 -2211.7475 -2211.7475 8815.2705 -8815.2705 2020 1773.077 -2213.2329 -2213.2329 8785.1707 -8785.1707 Loop time of 0.082145 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648 2010 1849.367 -2087.3195 -2087.3195 13879.051 -13879.051 2020 1812.1569 -2084.8311 -2084.8311 14323.507 -14323.507 2030 1782.7983 -2082.8808 -2082.8808 13913.758 -13913.758 2040 1848.7578 -2087.2317 -2087.2317 12552.798 -12552.798 2050 1734.9898 -2079.7365 -2079.7365 11743.507 -11743.507 2060 1709.2228 -2077.9961 -2077.9961 11388.177 -11388.177 2070 1752.7303 -2080.7225 -2080.7225 11256.4 -11256.4 2080 1721.3075 -2078.434 -2078.434 11124.173 -11124.173 2090 1773.981 -2081.6311 -2081.6311 10952.487 -10952.487 2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871 Loop time of 0.405641 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871 2110 1812.1601 -2212.0441 -2212.0441 8971.5229 -8971.5229 2118 1812.1601 -2213.2943 -2213.2943 9060.6668 -9060.6668 Loop time of 0.0775411 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871 2110 1761.5502 -2080.9808 -2080.9808 11972.792 -11972.792 2120 1870.8495 -2085.3568 -2085.3568 11716.801 -11716.801 2130 1719.0097 -2079.7529 -2079.7529 11932.749 -11932.749 2140 1801.1926 -2079.5349 -2079.5349 12935.822 -12935.822 2150 1862.6041 -2083.3992 -2083.3992 12012.01 -12012.01 2160 1742.3279 -2079.3558 -2079.3558 11881.792 -11881.792 2170 1809.2814 -2079.6923 -2079.6923 11538.932 -11538.932 2180 1768.7519 -2077.3459 -2077.3459 11040.22 -11040.22 2190 1873.0524 -2081.872 -2081.872 11599.45 -11599.45 2200 1707.1083 -2075.4599 -2075.4599 11548.603 -11548.603 Loop time of 0.408385 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2100 1707.1083 -2075.4599 -2075.4599 11548.603 -11548.603 2110 1751.4909 -2078.0146 -2078.0146 11251.028 -11251.028 2120 1831.5033 -2082.8182 -2082.8182 11637.424 -11637.424 2130 1804.8626 -2080.5772 -2080.5772 12860.714 -12860.714 2140 1817.5471 -2080.9249 -2080.9249 13490.632 -13490.632 2150 1898.3592 -2085.7653 -2085.7653 14600.839 -14600.839 2160 1911.9406 -2086.2509 -2086.2509 14845.974 -14845.974 2170 1895.837 -2084.9086 -2084.9086 14529.229 -14529.229 2180 1910.2111 -2085.7054 -2085.7054 13692.626 -13692.626 2190 1881.6302 -2083.8128 -2083.8128 13221.004 -13221.004 2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27 Loop time of 0.409004 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27 2210 1759.8017 -2212.3654 -2212.3654 8627.9991 -8627.9991 2219 1759.8017 -2213.2962 -2213.2962 8702.413 -8702.413 Loop time of 0.0866258 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27 2210 1750.5152 -2075.3113 -2075.3113 11067.143 -11067.143 2220 1747.7459 -2075.1173 -2075.1173 11059.609 -11059.609 2230 1798.1938 -2078.3828 -2078.3828 11562.467 -11562.467 2240 1812.6892 -2079.24 -2079.24 11731.971 -11731.971 2250 1819.8246 -2079.6291 -2079.6291 11759.996 -11759.996 2260 1786.7185 -2077.3555 -2077.3555 12193.57 -12193.57 2270 1856.439 -2081.8638 -2081.8638 13609.087 -13609.087 2280 1909.0098 -2085.2908 -2085.2908 14942.238 -14942.238 2290 1886.2232 -2083.8927 -2083.8927 15764.832 -15764.832 2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011 Loop time of 0.405272 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011 2310 1879.5383 -2212.2399 -2212.2399 9429.8438 -9429.8438 2318 1879.5383 -2213.2956 -2213.2956 9520.2708 -9520.2708 Loop time of 0.079875 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011 2310 1908.5883 -2086.082 -2086.082 13756.181 -13756.181 2320 1856.5067 -2083.3604 -2083.3604 12633.734 -12633.734 2330 1711.3379 -2074.6568 -2074.6568 11960.607 -11960.607 2340 1720.4767 -2076.1957 -2076.1957 11199.426 -11199.426 2350 1735.1585 -2078.1782 -2078.1782 11289.969 -11289.969 2360 1694.6178 -2076.5572 -2076.5572 11967.167 -11967.167 2370 1777.368 -2083.123 -2083.123 12247.815 -12247.815 2380 1832.5937 -2088.0086 -2088.0086 13598.035 -13598.035 2390 1816.4718 -2088.3217 -2088.3217 15035.235 -15035.235 2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086 Loop time of 0.406582 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086 2410 1864.1143 -2212.63 -2212.63 9366.19 -9366.19 2418 1864.1143 -2213.2895 -2213.2895 9417.9125 -9417.9125 Loop time of 0.081214 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086 2410 1861.9385 -2094.3538 -2094.3538 13990.334 -13990.334 2420 1764.1949 -2089.3838 -2089.3838 13467.565 -13467.565 2430 1720.6407 -2087.749 -2087.749 12674.016 -12674.016 2440 1711.0587 -2088.0818 -2088.0818 11591.218 -11591.218 2450 1686.976 -2087.2031 -2087.2031 11350.988 -11350.988 2460 1647.1616 -2085.0252 -2085.0252 11701.247 -11701.247 2470 1705.0788 -2089.0794 -2089.0794 11341.286 -11341.286 2480 1709.6101 -2089.4523 -2089.4523 11697.605 -11697.605 2490 1712.5229 -2089.6106 -2089.6106 12049.07 -12049.07 2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48 Loop time of 0.402004 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48 2510 1732.3761 -2212.6008 -2212.6008 8449.5887 -8449.5887 2516 1732.3761 -2213.2774 -2213.2774 8508.6435 -8508.6435 Loop time of 0.0685492 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48 2510 1743.776 -2091.3377 -2091.3377 12000.712 -12000.712 2520 1710.8705 -2088.9196 -2088.9196 11427.474 -11427.474 2530 1678.0815 -2086.4288 -2086.4288 12178.077 -12178.077 2540 1751.1032 -2090.827 -2090.827 12758.361 -12758.361 2550 1766.7879 -2091.3909 -2091.3909 12698.209 -12698.209 2560 1784.5762 -2092.1038 -2092.1038 13647.503 -13647.503 2570 1788.0648 -2091.8874 -2091.8874 14295.702 -14295.702 2580 1751.6628 -2089.0584 -2089.0584 14169.863 -14169.863 2590 1756.13 -2088.9184 -2088.9184 12579.225 -12579.225 2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342 Loop time of 0.402738 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342 2610 1737.0343 -2212.5061 -2212.5061 8489.5196 -8489.5196 2617 1737.0343 -2213.2888 -2213.2888 8541.0945 -8541.0945 Loop time of 0.0744178 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342 2610 1655.1804 -2081.2936 -2081.2936 10585.787 -10585.787 2620 1640.889 -2079.7426 -2079.7426 10706.705 -10706.705 2630 1672.8369 -2081.0973 -2081.0973 11559.394 -11559.394 2640 1760.3885 -2086.0112 -2086.0112 12692.658 -12692.658 2650 1843.9294 -2090.6487 -2090.6487 13272.397 -13272.397 2660 1805.5423 -2087.3532 -2087.3532 14096.709 -14096.709 2670 1829.97 -2088.3118 -2088.3118 14240.056 -14240.056 2680 1894.4515 -2092.0162 -2092.0162 13463.572 -13463.572 2690 1783.2132 -2084.2716 -2084.2716 13730.976 -13730.976 2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211 Loop time of 0.400859 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211 2710 1749.0096 -2212.2362 -2212.2362 8533.5925 -8533.5925 2718 1749.0096 -2213.2878 -2213.2878 8627.5327 -8627.5327 Loop time of 0.075546 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211 2710 1845.9017 -2087.6965 -2087.6965 12168.138 -12168.138 2720 1766.1135 -2082.1132 -2082.1132 12882.975 -12882.975 2730 1758.5764 -2081.3152 -2081.3152 12419.854 -12419.854 2740 1809.1576 -2084.3239 -2084.3239 11210.485 -11210.485 2750 1738.8604 -2079.3673 -2079.3673 11277.977 -11277.977 2760 1725.9773 -2078.1634 -2078.1634 11240.521 -11240.521 2770 1796.3233 -2082.3848 -2082.3848 12355.969 -12355.969 2780 1801.8691 -2082.3227 -2082.3227 13661.182 -13661.182 2790 1776.3536 -2080.2343 -2080.2343 13830.603 -13830.603 2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252 Loop time of 0.405727 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252 2810 1838.2377 -2212.3592 -2212.3592 9203.6485 -9203.6485 2818 1838.2377 -2213.3056 -2213.3056 9237.67 -9237.67 Loop time of 0.0812261 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252 2810 1941.553 -2090.3782 -2090.3782 14838.658 -14838.658 2820 1823.3802 -2082.3795 -2082.3795 15462.201 -15462.201 2830 1861.401 -2084.7776 -2084.7776 14630.948 -14630.948 2840 1891.1093 -2086.7032 -2086.7032 13966.486 -13966.486 2850 1796.1949 -2080.4996 -2080.4996 13956.535 -13956.535 2860 1802.7253 -2081.0102 -2081.0102 13172.075 -13172.075 2870 1803.0856 -2081.1187 -2081.1187 12239.495 -12239.495 2880 1727.1638 -2076.1779 -2076.1779 11681.237 -11681.237 2890 1722.3988 -2075.8565 -2075.8565 12328.141 -12328.141 2900 1806.1978 -2081.2824 -2081.2824 13065.429 -13065.429 Loop time of 0.40598 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2900 1806.1978 -2081.2824 -2081.2824 13065.429 -13065.429 2910 1806.1978 -2212.4871 -2212.4871 8959.1091 -8959.1091 2916 1806.1978 -2213.2629 -2213.2629 9015.4574 -9015.4574 Loop time of 0.0678031 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2900 1806.1978 -2077.8568 -2077.8568 12308.589 -12308.589 2910 1791.7385 -2076.7736 -2076.7736 12469.129 -12469.129 2920 1791.3984 -2076.5962 -2076.5962 13297.507 -13297.507 2930 1844.8182 -2079.9495 -2079.9495 13985.151 -13985.151 2940 1908.9527 -2084.052 -2084.052 13748.147 -13748.147 2950 1899.993 -2083.4712 -2083.4712 13308.121 -13308.121 2960 1822.2047 -2078.4744 -2078.4744 12739.162 -12739.162 2970 1850.3912 -2080.543 -2080.543 12022.412 -12022.412 2980 1895.7825 -2083.8558 -2083.8558 11350.311 -11350.311 2990 1829.1839 -2079.9422 -2079.9422 11821.304 -11821.304 3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558 Loop time of 0.406512 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558 3019 1766.2276 -2213.2905 -2213.2905 8744.4063 -8744.4063 Loop time of 0.082212 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558 Loop time of 11.7175 on 1 procs for 19 steps with 511 atoms PRD stats: Dephase time (%) = 1.60497 (13.6973) Dynamics time (%) = 8.09033 (69.0452) Quench time (%) = 1.54516 (13.1868) Other time (%) = 0.252645 (2.15615) Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1019 ave 1019 max 1019 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: 13370 ave 13370 max 13370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13370 Ave neighs/atom = 26.1644 Neighbor list builds = 94 Dangerous builds = 0