LAMMPS (10 Sep 2010) 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 atom_modify sort 0 0.0 # 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 temp $t $t 0.1 fix 1 all nvt temp 1800 $t 0.1 fix 1 all nvt temp 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 20 590.09928 -2131.1531 0 -2092.2521 12113.964 30 1033.01 -2159.2522 0 -2091.1534 6860.4116 40 724.76581 -2137.281 0 -2089.5025 5999.4372 50 489.66604 -2120.8082 0 -2088.5281 6403.4234 60 960.70653 -2150.7394 0 -2087.407 5687.324 70 908.41498 -2145.7665 0 -2085.8813 8220.9655 80 796.82286 -2137.1227 0 -2084.5941 11307.153 90 1245.9045 -2164.9841 0 -2082.8507 11282.071 100 1083.0647 -2152.0805 0 -2080.682 12015.018 110 846.80459 -2134.8152 0 -2078.9916 11904.208 120 1130.5577 -2151.6282 0 -2077.0988 9631.0553 130 1011.5223 -2141.5579 0 -2074.8757 9674.727 140 828.13015 -2127.6781 0 -2073.0856 10663.754 150 1213.6842 -2151.0205 0 -2071.0112 9358.162 160 1118.1701 -2142.223 0 -2068.5102 9705.042 170 815.94964 -2120.3781 0 -2066.5885 11111.781 180 1149.9499 -2140.3762 0 -2064.5684 10362.874 190 1265.3227 -2145.3133 0 -2061.8998 10208.885 200 967.96035 -2123.4032 0 -2059.5927 11429.676 210 1154.8198 -2133.5775 0 -2057.4487 10697.231 220 1309.6664 -2141.0968 0 -2054.7601 10123.484 230 1123.114 -2126.2814 0 -2052.2427 11010.813 240 1262.1761 -2133.0492 0 -2049.8432 10358.728 250 1387.1979 -2138.5224 0 -2047.0746 9224.1203 260 1099.3995 -2117.0127 0 -2044.5373 9902.009 270 1119.6867 -2116.1281 0 -2042.3154 9925.7178 280 1412.0178 -2132.6875 0 -2039.6036 8270.5884 290 1321.0773 -2123.8202 0 -2036.7313 8809.0223 300 1216.0708 -2114.3828 0 -2034.2162 9035.0512 310 1359.9122 -2121.2409 0 -2031.5918 7895.5635 320 1322.8642 -2116.0313 0 -2028.8245 8661.9299 330 1272.4262 -2110.1033 0 -2026.2215 10341.489 340 1451.8803 -2119.1983 0 -2023.4865 10343.627 350 1488.8525 -2118.6967 0 -2020.5476 10786.017 360 1330.5957 -2105.5746 0 -2017.8582 11501.105 370 1452.1996 -2110.9637 0 -2015.2308 11534.951 380 1598.8893 -2117.7127 0 -2012.3096 12209.282 390 1593.9074 -2114.5133 0 -2009.4386 13050.071 400 1580.9099 -2110.9274 0 -2006.7096 12007.149 410 1499.3026 -2102.9454 0 -2004.1074 10088.553 420 1368.9435 -2091.8877 0 -2001.6433 8465.3083 430 1297.2041 -2084.7532 0 -1999.2381 7269.5758 440 1450.1063 -2092.2353 0 -1996.6405 7033.8027 450 1534.8081 -2094.9394 0 -1993.7608 9081.5997 460 1556.639 -2093.5424 0 -1990.9246 12400.015 470 1803.1464 -2106.8774 0 -1988.0092 14192.515 480 1865.4976 -2108.05 0 -1985.0714 16740.251 490 1809.642 -2101.8102 0 -1982.5137 17670.617 500 1875.0318 -2103.7815 0 -1980.1744 15726.048 510 1835.5401 -2099.0223 0 -1978.0186 13590.87 520 1592.2743 -2081.0889 0 -1976.1219 12889.185 530 1621.098 -2081.1646 0 -1974.2975 12097.358 540 1787.4042 -2090.0335 0 -1972.203 11006.55 550 1629.769 -2077.5584 0 -1970.1196 11828.612 560 1633.9967 -2075.8478 0 -1968.1303 13013.747 570 1867.8884 -2089.0683 0 -1965.9321 12589.17 580 1897.3799 -2088.7925 0 -1963.7122 12142.767 590 1675.1213 -2072.2289 0 -1961.8004 12668.905 600 1852.5707 -2082.1073 0 -1959.9809 11872.082 610 1895.1634 -2083.0113 0 -1958.0771 12732.408 620 1759.7637 -2072.4168 0 -1956.4085 14720.014 630 1867.9005 -2077.9673 0 -1954.8303 15446.507 640 1882.4501 -2077.3643 0 -1953.2682 16189.673 650 1830.0215 -2072.5142 0 -1951.8743 15952.621 660 1989.6605 -2081.7336 0 -1950.5699 14441.731 670 2019.3348 -2082.5674 0 -1949.4475 13093.568 680 1806.7881 -2067.7448 0 -1948.6365 13695.415 690 1860.9944 -2070.6335 0 -1947.9518 13711.769 700 2035.4273 -2081.5085 0 -1947.3277 13969.607 710 1924.1115 -2073.7877 0 -1946.9451 14669.272 720 1925.0897 -2073.7075 0 -1946.8005 14665.913 730 1979.7127 -2077.3504 0 -1946.8425 14625.754 740 1932.6041 -2074.5197 0 -1947.1173 15051.1 750 1873.6645 -2071.0745 0 -1947.5575 14804.579 760 1916.3833 -2074.4703 0 -1948.1372 13868.322 770 1893.2199 -2073.6709 0 -1948.8647 14320.209 780 1868.0258 -2072.8444 0 -1949.6991 13913.255 790 1903.3142 -2076.1305 0 -1950.6589 13542.781 800 1852.3079 -2073.8193 0 -1951.7102 13663.021 810 1874.015 -2076.3795 0 -1952.8394 12583.329 820 1897.7242 -2079.181 0 -1954.0779 12629.436 830 1810.9511 -2074.7734 0 -1955.3907 13791.194 840 1751.9411 -2072.1105 0 -1956.6178 14705.479 850 1904.2872 -2083.4009 0 -1957.8652 14745.454 860 1916.5803 -2085.6068 0 -1959.2607 14829.039 870 1838.661 -2081.9371 0 -1960.7276 14932.396 880 1847.5879 -2084.017 0 -1962.219 14581.23 890 1850.4293 -2085.7191 0 -1963.7338 13109.312 900 1822.6233 -2085.4213 0 -1965.2691 13769.397 910 1786.0307 -2084.4806 0 -1966.7407 13450.462 920 1823.0469 -2088.3777 0 -1968.1976 12242.2 930 1731.0515 -2083.7104 0 -1969.5949 11686.755 940 1635.923 -2078.6209 0 -1970.7765 11861.596 950 1731.8445 -2085.9611 0 -1971.7933 11269.332 960 1735.3582 -2087.1207 0 -1972.7212 11587.883 970 1672.4435 -2083.7706 0 -1973.5187 12217.898 980 1703.4917 -2086.4744 0 -1974.1757 12431.952 990 1733.7211 -2089.007 0 -1974.7155 12829.553 1000 1764.9513 -2091.5262 0 -1975.1759 13614.2 Loop time of 3.8726 on 1 procs for 1000 steps with 511 atoms Pair time (%) = 3.78509 (97.7403) Neigh time (%) = 0.0425732 (1.09934) Comm time (%) = 0.0137811 (0.355861) Outpt time (%) = 0.00131321 (0.0339103) Other time (%) = 0.0298429 (0.770615) 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: 13440 ave 13440 max 13440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13440 Ave neighs/atom = 26.3014 Neighbor list builds = 44 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 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2 1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748 1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723 Loop time of 0.0826561 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2 1010 1768.0231 -2089.8576 -2089.8576 14069.687 -14069.687 1020 1840.9705 -2093.0158 -2093.0158 13640.395 -13640.395 1030 1755.752 -2090.5439 -2090.5439 13280.689 -13280.689 1040 1826.8029 -2092.7589 -2092.7589 13181.779 -13181.779 1050 1776.3468 -2091.6533 -2091.6533 13954.866 -13954.866 1060 1773.3034 -2090.3356 -2090.3356 13916.088 -13916.088 1070 1795.8634 -2090.4918 -2090.4918 13926.917 -13926.917 1080 1795.808 -2090.644 -2090.644 14030.734 -14030.734 1090 1805.9489 -2091.4575 -2091.4575 14139.145 -14139.145 1100 1776.3872 -2090.3308 -2090.3308 13931.217 -13931.217 Loop time of 0.398833 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1000 1776.3872 -2090.3308 -2090.3308 13931.217 -13931.217 1010 1712.3527 -2086.4783 -2086.4783 13676.101 -13676.101 1020 1773.2651 -2090.7926 -2090.7926 11769.858 -11769.858 1030 1745.811 -2089.2242 -2089.2242 11082.566 -11082.566 1040 1685.4357 -2085.405 -2085.405 11445.939 -11445.939 1050 1707.5011 -2086.8974 -2086.8974 11100.371 -11100.371 1060 1724.8482 -2087.9616 -2087.9616 11269.4 -11269.4 1070 1692.6868 -2085.6478 -2085.6478 12051.435 -12051.435 1080 1719.7035 -2087.1262 -2087.1262 11754.86 -11754.86 1090 1717.3779 -2086.5464 -2086.5464 10848.031 -10848.031 1100 1695.2395 -2084.5596 -2084.5596 10561.497 -10561.497 Loop time of 0.404817 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1100 1695.2395 -2084.5596 -2084.5596 10561.497 -10561.497 1118 1695.2395 -2213.2819 -2213.2819 8253.375 -8253.375 Loop time of 0.0784061 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1100 1695.2395 -2085.5621 -2085.5621 12052.794 -12052.794 1110 1759.7112 -2089.1757 -2089.1757 11420.522 -11420.522 1120 1719.3433 -2085.7874 -2085.7874 12104.819 -12104.819 1130 1656.7898 -2080.863 -2080.863 11757.729 -11757.729 1140 1747.6443 -2085.9116 -2085.9116 11751.355 -11751.355 1150 1726.5994 -2083.4603 -2083.4603 11696.227 -11696.227 1160 1722.7632 -2082.097 -2082.097 11467.602 -11467.602 1170 1859.5796 -2089.9139 -2089.9139 11963.175 -11963.175 1180 1821.2672 -2086.1996 -2086.1996 13940.393 -13940.393 1190 1724.5395 -2078.7249 -2078.7249 15197.593 -15197.593 1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071 Loop time of 0.404942 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071 1216 1876.9955 -2213.3001 -2213.3001 9506.9447 -9506.9447 Loop time of 0.069859 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071 1210 1748.5027 -2086.5985 -2086.5985 13477.545 -13477.545 1220 1873.206 -2090.297 -2090.297 13690.876 -13690.876 1230 1799.2263 -2089.1831 -2089.1831 12948.344 -12948.344 1240 1755.6743 -2085.2322 -2085.2322 12896.7 -12896.7 1250 1799.916 -2084.1788 -2084.1788 12267.266 -12267.266 1260 1853.4935 -2086.658 -2086.658 13132.756 -13132.756 1270 1707.9154 -2079.6013 -2079.6013 12541.979 -12541.979 1280 1865.0991 -2082.8694 -2082.8694 12628.918 -12628.918 1290 1792.7221 -2081.4252 -2081.4252 11681.254 -11681.254 1300 1774.5114 -2078.7833 -2078.7833 12833.515 -12833.515 Loop time of 0.401082 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1200 1774.5114 -2078.7833 -2078.7833 12833.515 -12833.515 1210 1880.2753 -2084.7794 -2084.7794 12098.962 -12098.962 1220 1818.22 -2079.765 -2079.765 11730.115 -11730.115 1230 1776.9489 -2076.1976 -2076.1976 12691.405 -12691.405 1240 1917.7053 -2084.6275 -2084.6275 12965.205 -12965.205 1250 1902.4756 -2082.8622 -2082.8622 12981.253 -12981.253 1260 1773.9381 -2073.7791 -2073.7791 13163.414 -13163.414 1270 1831.2137 -2076.9757 -2076.9757 12749.983 -12749.983 1280 1909.2985 -2081.5636 -2081.5636 12187.88 -12187.88 1290 1783.9267 -2072.8303 -2072.8303 12773.94 -12773.94 1300 1796.286 -2073.217 -2073.217 12103.505 -12103.505 Loop time of 0.406408 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1300 1796.286 -2073.217 -2073.217 12103.505 -12103.505 1316 1796.286 -2213.2427 -2213.2427 8948.5426 -8948.5426 Loop time of 0.0667951 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1300 1796.286 -2087.163 -2087.163 12898.861 -12898.861 1310 1822.9931 -2088.4635 -2088.4635 13268.024 -13268.024 1320 1786.9809 -2085.6534 -2085.6534 11674.271 -11674.271 1330 1790.1957 -2085.4338 -2085.4338 11382.56 -11382.56 1340 1726.7764 -2080.7832 -2080.7832 11763.011 -11763.011 1350 1765.8778 -2082.8376 -2082.8376 11233.94 -11233.94 1360 1774.2034 -2082.7941 -2082.7941 10282.68 -10282.68 1370 1666.6126 -2075.0672 -2075.0672 10548.535 -10548.535 1380 1680.5297 -2075.2375 -2075.2375 11659.582 -11659.582 1390 1793.4394 -2081.7681 -2081.7681 12448.884 -12448.884 1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381 Loop time of 0.405197 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381 1420 1905.2561 -2213.3144 -2213.3144 9698.8994 -9698.8994 Loop time of 0.0954158 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381 1410 1774.4051 -2079.5711 -2079.5711 13488.205 -13488.205 1420 1829.4154 -2080.5978 -2080.5978 13751.25 -13751.25 1430 1851.2033 -2083.0872 -2083.0872 12498.845 -12498.845 1440 1755.8872 -2079.3406 -2079.3406 12452.402 -12452.402 1450 1804.3802 -2078.759 -2078.759 13993.109 -13993.109 1460 1884.3691 -2083.448 -2083.448 13170.851 -13170.851 1470 1839.897 -2085.2586 -2085.2586 13423.334 -13423.334 1480 1851.4486 -2087.8651 -2087.8651 13518.48 -13518.48 1490 1815.1706 -2088.1191 -2088.1191 13198.588 -13198.588 1500 1796.5751 -2087.1636 -2087.1636 13390.796 -13390.796 Loop time of 0.404774 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1400 1796.5751 -2087.1636 -2087.1636 13390.796 -13390.796 1410 1844.0954 -2089.5757 -2089.5757 12213.93 -12213.93 1420 1722.6248 -2080.8706 -2080.8706 11975.191 -11975.191 1430 1711.5694 -2079.4182 -2079.4182 12007.431 -12007.431 1440 1807.4864 -2084.8985 -2084.8985 11651.207 -11651.207 1450 1841.0046 -2086.2416 -2086.2416 11994.885 -11994.885 1460 1703.9208 -2076.3752 -2076.3752 12914.67 -12914.67 1470 1751.6279 -2078.6616 -2078.6616 12681.322 -12681.322 1480 1923.0387 -2088.9994 -2088.9994 12267.054 -12267.054 1490 1910.9354 -2087.3393 -2087.3393 12875.768 -12875.768 1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56 Loop time of 0.408207 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56 1520 1814.3345 -2213.2885 -2213.2885 9068.2013 -9068.2013 Loop time of 0.0946791 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56 1510 1861.5673 -2082.7836 -2082.7836 13474.394 -13474.394 1520 1809.7911 -2078.8033 -2078.8033 12818.516 -12818.516 1530 1755.2845 -2074.6788 -2074.6788 12301.065 -12301.065 1540 1845.1966 -2080.0437 -2080.0437 12087.827 -12087.827 1550 1860.4567 -2080.5052 -2080.5052 11942.542 -11942.542 1560 1801.4846 -2076.1483 -2076.1483 12428.07 -12428.07 1570 1816.1026 -2076.6626 -2076.6626 13366.05 -13366.05 1580 1889.0795 -2081.0577 -2081.0577 13579.026 -13579.026 1590 1816.7327 -2075.9316 -2075.9316 12993.355 -12993.355 1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519 Loop time of 0.411647 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519 1620 1881.7661 -2213.3208 -2213.3208 9538.9205 -9538.9205 Loop time of 0.0900459 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519 1610 1835.3737 -2076.6779 -2076.6779 12898.536 -12898.536 1620 1828.8122 -2076.0976 -2076.0976 12367.521 -12367.521 1630 1909.4557 -2081.3267 -2081.3267 12174.734 -12174.734 1640 1860.7602 -2078.1358 -2078.1358 12273.383 -12273.383 1650 1846.435 -2077.312 -2077.312 12169.973 -12169.973 1660 1893.7748 -2080.6316 -2080.6316 13083.049 -13083.049 1670 1910.9077 -2082.0981 -2082.0981 13382.159 -13382.159 1680 1825.8649 -2076.9434 -2076.9434 14129.966 -14129.966 1690 1824.78 -2077.3787 -2077.3787 13962.169 -13962.169 1700 1847.4368 -2079.4239 -2079.4239 13743.769 -13743.769 Loop time of 0.411496 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1700 1847.4368 -2079.4239 -2079.4239 13743.769 -13743.769 1719 1847.4368 -2213.3063 -2213.3063 9303.0343 -9303.0343 Loop time of 0.0843339 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1700 1847.4368 -2087.6647 -2087.6647 12760.942 -12760.942 1710 1734.6814 -2080.7937 -2080.7937 12962.211 -12962.211 1720 1710.2016 -2079.6676 -2079.6676 12111.814 -12111.814 1730 1767.796 -2083.8521 -2083.8521 11760.429 -11760.429 1740 1830.6146 -2088.3603 -2088.3603 12100.287 -12100.287 1750 1818.6121 -2087.9665 -2087.9665 12487.462 -12487.462 1760 1800.3385 -2087.1855 -2087.1855 12277.436 -12277.436 1770 1794.2396 -2087.2142 -2087.2142 11879.932 -11879.932 1780 1758.3735 -2085.267 -2085.267 11711.265 -11711.265 1790 1690.8403 -2081.1557 -2081.1557 11307.898 -11307.898 1800 1705.9352 -2082.3754 -2082.3754 11796.945 -11796.945 Loop time of 0.402617 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1800 1705.9352 -2082.3754 -2082.3754 11796.945 -11796.945 1817 1705.9352 -2213.2953 -2213.2953 8328.1057 -8328.1057 Loop time of 0.073926 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1800 1705.9352 -2086.3241 -2086.3241 13691.613 -13691.613 1810 1838.3444 -2095.2285 -2095.2285 13740.51 -13740.51 1820 1659.2342 -2083.5493 -2083.5493 13816.697 -13816.697 1830 1764.203 -2090.5078 -2090.5078 11818.545 -11818.545 1840 1824.5859 -2094.4771 -2094.4771 11689.913 -11689.913 1850 1554.2092 -2076.5765 -2076.5765 13114.216 -13114.216 1860 1621.3196 -2080.7337 -2080.7337 12821.904 -12821.904 1870 1819.436 -2093.2901 -2093.2901 11422.922 -11422.922 1880 1647.8199 -2081.3802 -2081.3802 12649.571 -12649.571 1890 1708.729 -2084.7107 -2084.7107 13622.22 -13622.22 1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182 Loop time of 0.405959 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182 1918 2016.2792 -2213.3036 -2213.3036 10463.653 -10463.653 Loop time of 0.081908 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182 1910 1774.0282 -2082.7355 -2082.7355 13427.246 -13427.246 1920 1907.071 -2089.0563 -2089.0563 13241.652 -13241.652 1930 1807.249 -2088.8683 -2088.8683 12954.733 -12954.733 1940 1759.8304 -2085.5703 -2085.5703 12719.331 -12719.331 1950 1879.4877 -2090.1659 -2090.1659 13108.619 -13108.619 1960 1732.6399 -2085.1217 -2085.1217 12090.042 -12090.042 1970 1805.7391 -2084.8602 -2084.8602 13047.636 -13047.636 1980 1762.2623 -2081.7323 -2081.7323 12136.361 -12136.361 1990 1888.198 -2086.8875 -2086.8875 13081.416 -13081.416 2000 1716.0072 -2080.7323 -2080.7323 12593.867 -12593.867 Loop time of 0.404363 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 1900 1716.0072 -2080.7323 -2080.7323 12593.867 -12593.867 1910 1758.3173 -2082.8511 -2082.8511 12427.317 -12427.317 1920 1805.2325 -2085.1868 -2085.1868 12757.457 -12757.457 1930 1792.9618 -2083.619 -2083.619 13503.347 -13503.347 1940 1801.1953 -2083.4074 -2083.4074 14112.753 -14112.753 1950 1836.0788 -2084.96 -2084.96 14151.387 -14151.387 1960 1856.2673 -2085.5891 -2085.5891 14431.077 -14431.077 1970 1838.7353 -2083.8002 -2083.8002 14410.454 -14410.454 1980 1858.3026 -2084.5287 -2084.5287 13894.657 -13894.657 1990 1869.6109 -2084.7899 -2084.7899 13517.649 -13517.649 2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214 Loop time of 0.407885 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214 2018 1762.9686 -2213.2744 -2213.2744 8719.7774 -8719.7774 Loop time of 0.0792379 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214 2010 1796.1726 -2079.1236 -2079.1236 12969.272 -12969.272 2020 1800.824 -2078.9819 -2078.9819 12656.681 -12656.681 2030 1811.9419 -2079.2717 -2079.2717 13576.195 -13576.195 2040 1863.0719 -2082.2086 -2082.2086 13853.312 -13853.312 2050 1835.4719 -2080.0147 -2080.0147 13560.299 -13560.299 2060 1799.3276 -2077.3053 -2077.3053 13140.862 -13140.862 2070 1832.1323 -2079.1555 -2079.1555 13428.16 -13428.16 2080 1835.2331 -2079.0662 -2079.0662 14276.717 -14276.717 2090 1853.312 -2080.0085 -2080.0085 15653.942 -15653.942 2100 1893.7057 -2082.4893 -2082.4893 16495.887 -16495.887 Loop time of 0.409262 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2100 1893.7057 -2082.4893 -2082.4893 16495.887 -16495.887 2120 1893.7057 -2213.31 -2213.31 9619.9705 -9619.9705 Loop time of 0.0854859 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2100 1893.7057 -2082.9637 -2082.9637 12149.243 -12149.243 2110 1847.0322 -2079.8 -2079.8 12700.583 -12700.583 2120 1835.3859 -2079.0245 -2079.0245 13703.719 -13703.719 2130 1844.4758 -2079.6664 -2079.6664 13897.973 -13897.973 2140 1842.7138 -2079.6526 -2079.6526 13308.603 -13308.603 2150 1850.2994 -2080.32 -2080.32 11761.856 -11761.856 2160 1860.4543 -2081.2432 -2081.2432 10575.83 -10575.83 2170 1801.9382 -2077.7054 -2077.7054 11552.34 -11552.34 2180 1778.4832 -2076.5031 -2076.5031 12291.924 -12291.924 2190 1795.7049 -2077.9669 -2077.9669 12905.545 -12905.545 2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123 Loop time of 0.409066 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123 2218 1866.2313 -2213.2747 -2213.2747 9436.2647 -9436.2647 Loop time of 0.0764279 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123 2210 1729.0096 -2086.7073 -2086.7073 12711.066 -12711.066 2220 1783.5771 -2085.9921 -2085.9921 12412.287 -12412.287 2230 1773.7489 -2084.6394 -2084.6394 11920.082 -11920.082 2240 1806.9924 -2085.4997 -2085.4997 11931.524 -11931.524 2250 1778.4199 -2084.4813 -2084.4813 11718.165 -11718.165 2260 1741.7805 -2081.0247 -2081.0247 12896.049 -12896.049 2270 1802.0248 -2081.5405 -2081.5405 12806.844 -12806.844 2280 1761.0213 -2079.345 -2079.345 12392.424 -12392.424 2290 1874.7024 -2084.6806 -2084.6806 12967.892 -12967.892 2300 1773.016 -2083.3451 -2083.3451 12557.602 -12557.602 Loop time of 0.40381 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2200 1773.016 -2083.3451 -2083.3451 12557.602 -12557.602 2210 1754.3271 -2082.5393 -2082.5393 11845.323 -11845.323 2220 1735.7856 -2081.7019 -2081.7019 11197.024 -11197.024 2230 1745.7899 -2082.6878 -2082.6878 10290.088 -10290.088 2240 1783.4029 -2085.46 -2085.46 10398.174 -10398.174 2250 1746.2925 -2083.2856 -2083.2856 11606.704 -11606.704 2260 1674.989 -2078.787 -2078.787 11477.748 -11477.748 2270 1742.8803 -2083.3535 -2083.3535 11728.746 -11728.746 2280 1813.742 -2088.0471 -2088.0471 11766.749 -11766.749 2290 1761.9893 -2084.6481 -2084.6481 12135.212 -12135.212 2300 1755.15 -2084.1763 -2084.1763 12421.621 -12421.621 Loop time of 0.407367 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2300 1755.15 -2084.1763 -2084.1763 12421.621 -12421.621 2319 1755.15 -2213.3127 -2213.3127 8669.1055 -8669.1055 Loop time of 0.0857038 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2300 1755.15 -2088.3257 -2088.3257 12659.396 -12659.396 2310 1735.1121 -2086.8898 -2086.8898 14017.441 -14017.441 2320 1857.3817 -2094.7844 -2094.7844 12919.269 -12919.269 2330 1764.5002 -2088.4745 -2088.4745 12758.723 -12758.723 2340 1708.2044 -2084.5448 -2084.5448 11530.545 -11530.545 2350 1716.2798 -2084.719 -2084.719 10611.498 -10611.498 2360 1632.8877 -2078.6877 -2078.6877 10248.136 -10248.136 2370 1591.7472 -2075.1919 -2075.1919 9695.8831 -9695.8831 2380 1748.7695 -2084.4218 -2084.4218 9907.1273 -9907.1273 2390 1827.6168 -2088.2146 -2088.2146 12557.45 -12557.45 2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65 Loop time of 0.40522 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65 2417 1815.5439 -2213.2814 -2213.2814 9082.4404 -9082.4404 Loop time of 0.0751441 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65 2410 1915.7237 -2089.7427 -2089.7427 12770.389 -12770.389 2420 1741.0374 -2084.6412 -2084.6412 12546.024 -12546.024 2430 1816.3609 -2084.5695 -2084.5695 12524.307 -12524.307 2440 1850.7859 -2086.893 -2086.893 11932.085 -11932.085 2450 1732.0764 -2081.5387 -2081.5387 12544.68 -12544.68 2460 1886.2676 -2086.439 -2086.439 12818.408 -12818.408 2470 1721.8063 -2080.6343 -2080.6343 12242.28 -12242.28 2480 1829.9216 -2081.9868 -2081.9868 12875.094 -12875.094 2490 1798.9573 -2081.3591 -2081.3591 13283.118 -13283.118 2500 1877.6923 -2085.9938 -2085.9938 13717.146 -13717.146 Loop time of 0.401486 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2400 1877.6923 -2085.9938 -2085.9938 13717.146 -13717.146 2410 1805.3325 -2080.8416 -2080.8416 14579.288 -14579.288 2420 1801.1726 -2080.2605 -2080.2605 14645.78 -14645.78 2430 1865.9245 -2084.2472 -2084.2472 13799.716 -13799.716 2440 1878.9171 -2084.9185 -2084.9185 13701.347 -13701.347 2450 1790.8157 -2079.0088 -2079.0088 13198.167 -13198.167 2460 1801.8082 -2079.6593 -2079.6593 12804.796 -12804.796 2470 1797.2233 -2079.2783 -2079.2783 13932.587 -13932.587 2480 1769.52 -2077.3565 -2077.3565 13972.364 -13972.364 2490 1871.3543 -2083.9764 -2083.9764 13823.979 -13823.979 2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193 Loop time of 0.407277 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193 2518 1895.3668 -2213.3171 -2213.3171 9633.2742 -9633.2742 Loop time of 0.0790908 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193 2510 1869.8104 -2083.9504 -2083.9504 14491.442 -14491.442 2520 1803.0741 -2079.7291 -2079.7291 14019.189 -14019.189 2530 1823.1788 -2081.2743 -2081.2743 13635.326 -13635.326 2540 1800.2867 -2080.0035 -2080.0035 14010.572 -14010.572 2550 1828.9783 -2082.1575 -2082.1575 13714.394 -13714.394 2560 1881.6485 -2085.976 -2085.976 13058.642 -13058.642 2570 1772.4537 -2079.2027 -2079.2027 14080.862 -14080.862 2580 1805.2429 -2081.8195 -2081.8195 13640.15 -13640.15 2590 1869.3324 -2086.5742 -2086.5742 13047.134 -13047.134 2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706 Loop time of 0.408489 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706 2618 1796.867 -2213.2937 -2213.2937 8958.1498 -8958.1498 Loop time of 0.071373 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706 2610 1802.6643 -2083.342 -2083.342 11994.785 -11994.785 2620 1803.9207 -2084.414 -2084.414 11635.164 -11635.164 2630 1768.4732 -2083.216 -2083.216 11195.997 -11195.997 2640 1817.2134 -2085.3387 -2085.3387 11833.757 -11833.757 2650 1850.0509 -2089.7668 -2089.7668 11362.265 -11362.265 2660 1708.7921 -2084.9337 -2084.9337 10409.943 -10409.943 2670 1752.9645 -2083.0376 -2083.0376 10171.006 -10171.006 2680 1733.6815 -2079.8226 -2079.8226 11759.735 -11759.735 2690 1777.3162 -2079.4658 -2079.4658 11285.073 -11285.073 2700 1780.1943 -2079.2519 -2079.2519 12213.79 -12213.79 Loop time of 0.398683 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2600 1780.1943 -2079.2519 -2079.2519 12213.79 -12213.79 2610 1746.9585 -2078.0203 -2078.0203 13027.376 -13027.376 2620 1857.2789 -2086.1675 -2086.1675 13264.945 -13264.945 2630 1891.2521 -2089.2926 -2089.2926 12670.387 -12670.387 2640 1796.637 -2083.905 -2083.905 12478.573 -12478.573 2650 1741.2685 -2080.9505 -2080.9505 12317.517 -12317.517 2660 1805.5574 -2085.7371 -2085.7371 12106.005 -12106.005 2670 1771.8977 -2083.9694 -2083.9694 12962.924 -12962.924 2680 1711.4061 -2080.288 -2080.288 14121.523 -14121.523 2690 1858.0183 -2090.1762 -2090.1762 13291.477 -13291.477 2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529 Loop time of 0.40357 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529 2718 1838.5355 -2213.2859 -2213.2859 9238.9808 -9238.9808 Loop time of 0.0832069 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529 2710 1774.7686 -2085.128 -2085.128 13300.887 -13300.887 2720 1839.3884 -2089.5765 -2089.5765 13322.286 -13322.286 2730 1848.9734 -2090.4311 -2090.4311 12381.462 -12381.462 2740 1652.1266 -2077.6365 -2077.6365 11722.405 -11722.405 2750 1673.4321 -2079.0859 -2079.0859 10859.387 -10859.387 2760 1736.9228 -2083.1572 -2083.1572 10327.062 -10327.062 2770 1735.8621 -2082.8831 -2082.8831 11471.944 -11471.944 2780 1802.6631 -2087.0351 -2087.0351 11844.925 -11844.925 2790 1797.5979 -2086.437 -2086.437 12050.594 -12050.594 2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826 Loop time of 0.403676 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826 2817 1772.4707 -2213.2994 -2213.2994 8788.498 -8788.498 Loop time of 0.0722508 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826 2810 1788.0397 -2085.2771 -2085.2771 13123.426 -13123.426 2820 1831.2464 -2087.8518 -2087.8518 12673.574 -12673.574 2830 1743.4114 -2081.7896 -2081.7896 13066.36 -13066.36 2840 1755.5989 -2082.2867 -2082.2867 13031.535 -13031.535 2850 1871.213 -2089.5583 -2089.5583 13088.117 -13088.117 2860 1820.5044 -2085.8967 -2085.8967 14054.93 -14054.93 2870 1804.2018 -2084.5559 -2084.5559 14287.296 -14287.296 2880 1838.5761 -2086.5677 -2086.5677 13105.322 -13105.322 2890 1732.0926 -2079.2996 -2079.2996 12808.515 -12808.515 2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268 Loop time of 0.426849 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268 2917 1687.6862 -2213.258 -2213.258 8204.3947 -8204.3947 Loop time of 0.0782161 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268 2910 1810.0632 -2083.67 -2083.67 10723.225 -10723.225 2920 1748.9758 -2079.0976 -2079.0976 12060.108 -12060.108 2930 1751.5908 -2078.6657 -2078.6657 12791.425 -12791.425 2940 1838.7023 -2083.6783 -2083.6783 13260.13 -13260.13 2950 1883.1789 -2085.8378 -2085.8378 13268.034 -13268.034 2960 1821.7492 -2081.0324 -2081.0324 13707.928 -13707.928 2970 1899.0671 -2085.3931 -2085.3931 14048.633 -14048.633 2980 1923.3543 -2086.2737 -2086.2737 14581.955 -14581.955 2990 1793.3815 -2077.0772 -2077.0772 14609.194 -14609.194 3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98 Loop time of 0.405199 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.96001 Mbytes Step Temp PotEng pe Press press 3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98 3019 1853.0706 -2213.315 -2213.315 9346.3242 -9346.3242 Loop time of 0.082895 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.27337 Mbytes Step Temp PotEng pe Press press 3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98 Loop time of 13.0158 on 1 procs for 19 steps with 511 atoms PRD stats: Dephase time (%) = 2.81303 (21.6124) Dynamics time (%) = 8.15515 (62.6557) Quench time (%) = 1.6044 (12.3266) Other time (%) = 0.272033 (2.09002) 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: 13428 ave 13428 max 13428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13428 Ave neighs/atom = 26.2779 Neighbor list builds = 97 Dangerous builds = 0