LAMMPS (10 Sep 2010) Processor partition = 0 # Parallel replica dynamics model for a single vacancy in bulk Si # events occur when a neighboring atom diffuses to the vacant site # run this on multiple partitions as # mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd units metal atom_style atomic atom_modify map array boundary p p p 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 3.86644 on 1 procs for 1000 steps with 511 atoms Pair time (%) = 3.77969 (97.7564) Neigh time (%) = 0.0423875 (1.09629) Comm time (%) = 0.0136006 (0.35176) Outpt time (%) = 0.00130391 (0.0337239) Other time (%) = 0.0294545 (0.761799) 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 0.0824399 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2 1010 1757.2735 -2089.1317 -2089.1317 13651.785 -13651.785 1020 1753.3209 -2086.4297 -2086.4297 14480.022 -14480.022 1030 1823.2413 -2088.3273 -2088.3273 14763.358 -14763.358 1040 1747.4815 -2085.2135 -2085.2135 14107.148 -14107.148 1050 1865.3945 -2089.8927 -2089.8927 13443.954 -13443.954 1060 1749.5134 -2086.9237 -2086.9237 12463.908 -12463.908 1070 1818.3433 -2088.489 -2088.489 11702.598 -11702.598 1080 1774.4835 -2087.1583 -2087.1583 11968.636 -11968.636 1090 1791.8684 -2086.9717 -2086.9717 12476.027 -12476.027 1100 1776.7994 -2085.7785 -2085.7785 12557.411 -12557.411 Loop time of 0.400532 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1000 1776.7994 -2085.7785 -2085.7785 12557.411 -12557.411 1010 1781.5983 -2086.4116 -2086.4116 12411.379 -12411.379 1020 1766.8628 -2085.7302 -2085.7302 12437.454 -12437.454 1030 1724.3526 -2083.1516 -2083.1516 12967.409 -12967.409 1040 1813.5458 -2089.2031 -2089.2031 12731.996 -12731.996 1050 1823.2025 -2090.0138 -2090.0138 13073.37 -13073.37 1060 1744.3078 -2084.9931 -2084.9931 13907.188 -13907.188 1070 1762.0451 -2086.2933 -2086.2933 13637.485 -13637.485 1080 1812.7166 -2089.7323 -2089.7323 12912.923 -12912.923 1090 1759.0885 -2086.2747 -2086.2747 12825.799 -12825.799 1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448 Loop time of 0.400922 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448 1117 1747.6057 -2213.2559 -2213.2559 8609.8758 -8609.8758 Loop time of 0.0766301 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448 1110 1758.5768 -2086.2635 -2086.2635 11888.153 -11888.153 1120 1734.4951 -2084.5929 -2084.5929 11320.95 -11320.95 1130 1711.6046 -2082.9218 -2082.9218 10834.46 -10834.46 1140 1700.5918 -2081.9216 -2081.9216 10862.964 -10862.964 1150 1728.5246 -2083.3718 -2083.3718 11768.766 -11768.766 1160 1748.6602 -2084.2015 -2084.2015 12214.411 -12214.411 1170 1780.4912 -2085.7329 -2085.7329 13228.339 -13228.339 1180 1828.0881 -2088.2684 -2088.2684 14154.284 -14154.284 1190 1828.6577 -2087.7149 -2087.7149 14621.558 -14621.558 1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493 Loop time of 0.400419 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493 1217 1889.7698 -2213.2775 -2213.2775 9590.9432 -9590.9432 Loop time of 0.0770869 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493 1210 1817.0061 -2091.8637 -2091.8637 14115.007 -14115.007 1220 1769.2701 -2089.3809 -2089.3809 13154.1 -13154.1 1230 1791.8173 -2088.3806 -2088.3806 12662.593 -12662.593 1240 1775.1839 -2086.2759 -2086.2759 12186.686 -12186.686 1250 1876.826 -2090.8664 -2090.8664 12548.202 -12548.202 1260 1731.6933 -2085.9256 -2085.9256 12359.402 -12359.402 1270 1774.9438 -2083.8086 -2083.8086 12563.909 -12563.909 1280 1848.0675 -2086.5149 -2086.5149 12558.975 -12558.975 1290 1818.1154 -2087.2768 -2087.2768 11723.226 -11723.226 1300 1747.08 -2083.3509 -2083.3509 11535.663 -11535.663 Loop time of 0.402335 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1200 1747.08 -2083.3509 -2083.3509 11535.663 -11535.663 1210 1752.9691 -2083.2609 -2083.2609 11834.866 -11834.866 1220 1823.3212 -2087.3629 -2087.3629 12499.403 -12499.403 1230 1774.9776 -2083.6328 -2083.6328 12533.22 -12533.22 1240 1725.7016 -2079.8262 -2079.8262 12633.851 -12633.851 1250 1802.8471 -2084.2886 -2084.2886 11908.609 -11908.609 1260 1765.2569 -2081.1366 -2081.1366 11995.465 -11995.465 1270 1772.7085 -2080.9417 -2080.9417 13011.132 -13011.132 1280 1879.131 -2087.2376 -2087.2376 13701.265 -13701.265 1290 1829.1775 -2083.2706 -2083.2706 13627.162 -13627.162 1300 1827.4168 -2082.5603 -2082.5603 13177.852 -13177.852 Loop time of 0.402936 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1300 1827.4168 -2082.5603 -2082.5603 13177.852 -13177.852 1319 1827.4168 -2213.3119 -2213.3119 9167.0378 -9167.0378 Loop time of 0.0729902 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1300 1827.4168 -2087.163 -2087.163 13112.67 -13112.67 1310 1796.3845 -2084.5418 -2084.5418 12877.075 -12877.075 1320 1804.7815 -2084.5307 -2084.5307 12329.177 -12329.177 1330 1760.2395 -2081.0245 -2081.0245 11376.822 -11376.822 1340 1707.4542 -2076.9345 -2076.9345 9898.7628 -9898.7628 1350 1788.1812 -2081.5651 -2081.5651 9675.5562 -9675.5562 1360 1761.7393 -2079.0647 -2079.0647 9312.9566 -9312.9566 1370 1669.2576 -2072.1836 -2072.1836 11208.069 -11208.069 1380 1803.1435 -2080.1133 -2080.1133 12095.508 -12095.508 1390 1915.98 -2086.5826 -2086.5826 13264.932 -13264.932 1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499 Loop time of 0.40572 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499 1418 1823.7614 -2213.3012 -2213.3012 9138.9829 -9138.9829 Loop time of 0.0818188 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499 1410 1836.7633 -2083.9051 -2083.9051 14250.169 -14250.169 1420 1785.8049 -2082.2333 -2082.2333 14417.759 -14417.759 1430 1877.1603 -2086.5842 -2086.5842 14013.962 -14013.962 1440 1793.9809 -2085.4935 -2085.4935 12849.985 -12849.985 1450 1794.6106 -2084.4385 -2084.4385 13285.03 -13285.03 1460 1808.7748 -2084.319 -2084.319 13418.461 -13418.461 1470 1862.4196 -2087.7471 -2087.7471 13825.267 -13825.267 1480 1724.2503 -2082.0886 -2082.0886 13650.767 -13650.767 1490 1818.9616 -2082.618 -2082.618 14249.096 -14249.096 1500 1877.1401 -2086.9965 -2086.9965 13415.256 -13415.256 Loop time of 0.404201 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1400 1877.1401 -2086.9965 -2086.9965 13415.256 -13415.256 1410 1853.9818 -2084.822 -2084.822 13372.402 -13372.402 1420 1743.8168 -2076.9932 -2076.9932 13208 -13208 1430 1770.557 -2078.1674 -2078.1674 12799.186 -12799.186 1440 1857.6278 -2083.2642 -2083.2642 12283.874 -12283.874 1450 1823.6185 -2080.4181 -2080.4181 12111.743 -12111.743 1460 1769.7941 -2076.305 -2076.305 12296.853 -12296.853 1470 1869.2545 -2082.3071 -2082.3071 12401.939 -12401.939 1480 1771.1947 -2075.2969 -2075.2969 12829.718 -12829.718 1490 1817.4941 -2077.8337 -2077.8337 13290.882 -13290.882 1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905 Loop time of 0.403978 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905 1520 1943.883 -2213.3255 -2213.3255 9966.5151 -9966.5151 Loop time of 0.0857961 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905 1510 1902.6049 -2082.5706 -2082.5706 13914.49 -13914.49 1520 1810.6671 -2076.2814 -2076.2814 13894.184 -13894.184 1530 1921.2021 -2083.42 -2083.42 13415.642 -13415.642 1540 1848.6946 -2078.6011 -2078.6011 12924.458 -12924.458 1550 1722.4625 -2070.2819 -2070.2819 13294.077 -13294.077 1560 1873.7756 -2080.2487 -2080.2487 12297.132 -12297.132 1570 1856.4219 -2079.1242 -2079.1242 12113.992 -12113.992 1580 1834.7147 -2077.8144 -2077.8144 12689.368 -12689.368 1590 1804.9482 -2075.9995 -2075.9995 13294.751 -13294.751 1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6 Loop time of 0.404638 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6 1619 1856.5909 -2213.2905 -2213.2905 9362.9644 -9362.9644 Loop time of 0.0915599 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6 1610 1872.5062 -2080.8936 -2080.8936 12857.235 -12857.235 1620 1894.1291 -2082.6822 -2082.6822 14225.45 -14225.45 1630 1905.1025 -2083.9149 -2083.9149 15128.568 -15128.568 1640 1843.7493 -2080.4943 -2080.4943 14687.965 -14687.965 1650 1847.0973 -2081.4043 -2081.4043 14022.852 -14022.852 1660 1911.7961 -2086.4601 -2086.4601 13335.97 -13335.97 1670 1816.5545 -2081.0829 -2081.0829 13288.229 -13288.229 1680 1691.8634 -2073.6944 -2073.6944 13739.446 -13739.446 1690 1820.9023 -2082.9567 -2082.9567 13286.961 -13286.961 1700 1830.8516 -2084.3979 -2084.3979 12591.506 -12591.506 Loop time of 0.406205 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1700 1830.8516 -2084.3979 -2084.3979 12591.506 -12591.506 1718 1830.8516 -2213.2889 -2213.2889 9188.2547 -9188.2547 Loop time of 0.0804758 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1700 1830.8516 -2087.6647 -2087.6647 12647.034 -12647.034 1710 1781.7291 -2085.2355 -2085.2355 13342.158 -13342.158 1720 1753.6485 -2084.15 -2084.15 12521.031 -12521.031 1730 1789.4412 -2087.2263 -2087.2263 12016.078 -12016.078 1740 1777.2163 -2087.1133 -2087.1133 11759.495 -11759.495 1750 1728.4234 -2084.5329 -2084.5329 12153.344 -12153.344 1760 1759.0263 -2087.1012 -2087.1012 12283.283 -12283.283 1770 1794.1876 -2089.9477 -2089.9477 12397.928 -12397.928 1780 1684.6744 -2083.1766 -2083.1766 13026.967 -13026.967 1790 1787.6124 -2090.3399 -2090.3399 12227.435 -12227.435 1800 1785.4311 -2090.5309 -2090.5309 12127.971 -12127.971 Loop time of 0.401389 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1800 1785.4311 -2090.5309 -2090.5309 12127.971 -12127.971 1818 1785.4311 -2213.2979 -2213.2979 8874.1326 -8874.1326 Loop time of 0.077498 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1800 1785.4311 -2086.3241 -2086.3241 14237.597 -14237.597 1810 1918.507 -2095.523 -2095.523 13666.937 -13666.937 1820 1724.6412 -2083.2182 -2083.2182 14011.6 -14011.6 1830 1798.6383 -2088.5457 -2088.5457 13059.581 -13059.581 1840 1818.6155 -2090.3328 -2090.3328 11731.7 -11731.7 1850 1527.4515 -2071.4928 -2071.4928 11697.062 -11697.062 1860 1647.2859 -2079.5226 -2079.5226 11334.81 -11334.81 1870 1823.0832 -2091.0629 -2091.0629 11366.978 -11366.978 1880 1667.7445 -2080.7094 -2080.7094 13478.364 -13478.364 1890 1736.1891 -2085.0097 -2085.0097 14321.25 -14321.25 1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239 Loop time of 0.40372 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239 1915 2002.185 -2213.2292 -2213.2292 10360.023 -10360.023 Loop time of 0.060513 on 1 procs for 15 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239 1910 1788.8275 -2084.0536 -2084.0536 12265.481 -12265.481 1920 1787.8258 -2083.0286 -2083.0286 12116.717 -12116.717 1930 1737.9359 -2078.6988 -2078.6988 11353.359 -11353.359 1940 1784.2854 -2077.3907 -2077.3907 11984.047 -11984.047 1950 1762.2976 -2074.6032 -2074.6032 11533.666 -11533.666 1960 1843.1628 -2077.1232 -2077.1232 11898.025 -11898.025 1970 1876.6206 -2081.8932 -2081.8932 11427.224 -11427.224 1980 1733.4297 -2077.2501 -2077.2501 11450.967 -11450.967 1990 1833.6341 -2079.1971 -2079.1971 11725.605 -11725.605 2000 1709.1932 -2072.9342 -2072.9342 10821.172 -10821.172 Loop time of 0.407887 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 1900 1709.1932 -2072.9342 -2072.9342 10821.172 -10821.172 1910 1806.446 -2078.9958 -2078.9958 10817.607 -10817.607 1920 1903.1662 -2084.9998 -2084.9998 11187.52 -11187.52 1930 1815.466 -2078.929 -2078.929 12306.709 -12306.709 1940 1846.9897 -2080.7847 -2080.7847 12435.927 -12435.927 1950 1849.6235 -2080.7759 -2080.7759 13228.482 -13228.482 1960 1835.9275 -2079.747 -2079.747 14091.162 -14091.162 1970 1928.3128 -2085.7926 -2085.7926 13599.09 -13599.09 1980 1894.2673 -2083.6543 -2083.6543 12405.33 -12405.33 1990 1742.6618 -2073.8472 -2073.8472 12518.714 -12518.714 2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185 Loop time of 0.408489 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185 2018 1849.9788 -2213.3121 -2213.3121 9316.5096 -9316.5096 Loop time of 0.0808918 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185 2010 1879.9916 -2083.3422 -2083.3422 12343.403 -12343.403 2020 1763.0383 -2075.9488 -2075.9488 12909.373 -12909.373 2030 1812.0591 -2079.4896 -2079.4896 12980.784 -12980.784 2040 1915.5724 -2086.684 -2086.684 12792.194 -12792.194 2050 1813.8598 -2080.4575 -2080.4575 13629.345 -13629.345 2060 1786.939 -2079.1974 -2079.1974 13775.147 -13775.147 2070 1840.8911 -2083.2839 -2083.2839 13067.981 -13067.981 2080 1820.7692 -2082.5412 -2082.5412 11627.112 -11627.112 2090 1768.3414 -2079.6773 -2079.6773 11394.217 -11394.217 2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174 Loop time of 0.408726 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174 2118 1809.2469 -2213.267 -2213.267 9042.6736 -9042.6736 Loop time of 0.074374 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174 2110 1778.8009 -2081.5436 -2081.5436 12115.814 -12115.814 2120 1753.2121 -2080.4046 -2080.4046 11687.8 -11687.8 2130 1816.5924 -2085.1105 -2085.1105 12184.268 -12184.268 2140 1803.7233 -2084.8061 -2084.8061 12645.687 -12645.687 2150 1739.7511 -2081.1103 -2081.1103 12897.726 -12897.726 2160 1799.2515 -2085.5158 -2085.5158 12342.394 -12342.394 2170 1809.5854 -2086.6867 -2086.6867 12079.69 -12079.69 2180 1732.9309 -2082.1018 -2082.1018 12739.154 -12739.154 2190 1784.3142 -2085.9061 -2085.9061 12725.543 -12725.543 2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566 Loop time of 0.405298 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566 2216 1851.3105 -2213.2546 -2213.2546 9356.824 -9356.824 Loop time of 0.0659709 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566 2210 1728.4848 -2086.4483 -2086.4483 12763.127 -12763.127 2220 1869.2268 -2091.4617 -2091.4617 12345.509 -12345.509 2230 1748.5328 -2088.5167 -2088.5167 12331.154 -12331.154 2240 1828.4798 -2090.877 -2090.877 11944.504 -11944.504 2250 1671.249 -2082.8299 -2082.8299 11981.936 -11981.936 2260 1803.8541 -2083.5098 -2083.5098 11825.621 -11825.621 2270 1783.8565 -2082.87 -2082.87 12321.579 -12321.579 2280 1802.6142 -2083.478 -2083.478 12892.956 -12892.956 2290 1873.6274 -2088.8319 -2088.8319 12640.162 -12640.162 2300 1748.1477 -2085.9312 -2085.9312 12182.08 -12182.08 Loop time of 0.405637 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2200 1748.1477 -2085.9312 -2085.9312 12182.08 -12182.08 2210 1737.1223 -2085.6717 -2085.6717 12674.818 -12674.818 2220 1780.721 -2088.9818 -2088.9818 12059.005 -12059.005 2230 1683.4804 -2082.9481 -2082.9481 11521.791 -11521.791 2240 1683.4871 -2083.2141 -2083.2141 11645.317 -11645.317 2250 1766.0609 -2088.8134 -2088.8134 11873.583 -11873.583 2260 1760.5802 -2088.5494 -2088.5494 12045.37 -12045.37 2270 1750.6376 -2087.9506 -2087.9506 12278.48 -12278.48 2280 1764.7771 -2088.883 -2088.883 12338.109 -12338.109 2290 1775.2688 -2089.5286 -2089.5286 12711.119 -12711.119 2300 1744.4431 -2087.3965 -2087.3965 12137.524 -12137.524 Loop time of 0.407328 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2300 1744.4431 -2087.3965 -2087.3965 12137.524 -12137.524 2318 1744.4431 -2213.2926 -2213.2926 8591.6382 -8591.6382 Loop time of 0.0821919 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2300 1744.4431 -2088.3257 -2088.3257 12585.86 -12585.86 2310 1671.1466 -2083.2878 -2083.2878 13129.826 -13129.826 2320 1823.166 -2092.9509 -2092.9509 12802.838 -12802.838 2330 1864.4223 -2095.2301 -2095.2301 13029.361 -13029.361 2340 1735.1868 -2086.2632 -2086.2632 12646.158 -12646.158 2350 1761.5574 -2087.4854 -2087.4854 11133.801 -11133.801 2360 1635.2722 -2078.4643 -2078.4643 11199.557 -11199.557 2370 1602.7307 -2075.3996 -2075.3996 11325.477 -11325.477 2380 1792.2259 -2086.6129 -2086.6129 11066.178 -11066.178 2390 1779.6059 -2084.255 -2084.255 12155.297 -12155.297 2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07 Loop time of 0.403617 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07 2416 1807.024 -2213.2643 -2213.2643 9025.9846 -9025.9846 Loop time of 0.0602131 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07 2410 1789.2623 -2081.0159 -2081.0159 13216.137 -13216.137 2420 1868.1832 -2084.1484 -2084.1484 13674.14 -13674.14 2430 1815.8238 -2084.0504 -2084.0504 13193.686 -13193.686 2440 1761.6489 -2080.5612 -2080.5612 12620.462 -12620.462 2450 1942.764 -2089.1534 -2089.1534 12560.444 -12560.444 2460 1761.4968 -2085.9894 -2085.9894 12044.253 -12044.253 2470 1832.5793 -2087.6087 -2087.6087 13042.599 -13042.599 2480 1719.2467 -2081.8214 -2081.8214 12359.123 -12359.123 2490 1854.8455 -2084.9927 -2084.9927 13001.039 -13001.039 2500 1754.8221 -2081.6196 -2081.6196 13354.565 -13354.565 Loop time of 0.398675 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2400 1754.8221 -2081.6196 -2081.6196 13354.565 -13354.565 2410 1847.5489 -2087.3573 -2087.3573 13279.43 -13279.43 2420 1857.0687 -2087.6534 -2087.6534 13007.397 -13007.397 2430 1829.3543 -2085.5876 -2085.5876 13129.892 -13129.892 2440 1857.1726 -2087.2604 -2087.2604 13005.421 -13005.421 2450 1732.2638 -2078.9022 -2078.9022 12655.025 -12655.025 2460 1672.8241 -2074.8001 -2074.8001 12792.342 -12792.342 2470 1813.545 -2083.7757 -2083.7757 12397.761 -12397.761 2480 1843.7288 -2085.4348 -2085.4348 12918.842 -12918.842 2490 1753.2569 -2079.1765 -2079.1765 13719.969 -13719.969 2500 1814.6389 -2082.9091 -2082.9091 13082.817 -13082.817 Loop time of 0.402278 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2500 1814.6389 -2082.9091 -2082.9091 13082.817 -13082.817 2517 1814.6389 -2213.2724 -2213.2724 9077.1094 -9077.1094 Loop time of 0.074755 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2500 1814.6389 -2085.5282 -2085.5282 13473.748 -13473.748 2510 1830.6878 -2086.254 -2086.254 13514.766 -13514.766 2520 1820.4168 -2085.2604 -2085.2604 13774.977 -13774.977 2530 1819.7357 -2084.9269 -2084.9269 13791.306 -13791.306 2540 1822.2331 -2084.8254 -2084.8254 13511.1 -13511.1 2550 1737.9592 -2078.9962 -2078.9962 13035.17 -13035.17 2560 1747.9559 -2079.3214 -2079.3214 12366.667 -12366.667 2570 1814.8736 -2083.3028 -2083.3028 12567.454 -12567.454 2580 1812.6737 -2082.6848 -2082.6848 13509.323 -13509.323 2590 1824.1355 -2082.9605 -2082.9605 13579.715 -13579.715 2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499 Loop time of 0.407595 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499 2617 1808.8179 -2213.2777 -2213.2777 9035.0068 -9035.0068 Loop time of 0.07546 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499 2610 1778.9399 -2080.2036 -2080.2036 13525.725 -13525.725 2620 1769.8298 -2077.5881 -2077.5881 12710.991 -12710.991 2630 1909.9948 -2084.1402 -2084.1402 13185.774 -13185.774 2640 1812.6099 -2084.2544 -2084.2544 12323.026 -12323.026 2650 1847.6152 -2086.6168 -2086.6168 12401.635 -12401.635 2660 1774.4533 -2084.097 -2084.097 12007.426 -12007.426 2670 1880.7444 -2088.4628 -2088.4628 12742.628 -12742.628 2680 1789.6064 -2086.7865 -2086.7865 12405.705 -12405.705 2690 1805.4657 -2086.0746 -2086.0746 13046.691 -13046.691 2700 1715.9361 -2079.3921 -2079.3921 13550.296 -13550.296 Loop time of 0.402788 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2600 1715.9361 -2079.3921 -2079.3921 13550.296 -13550.296 2610 1769.8826 -2081.7109 -2081.7109 13346.338 -13346.338 2620 1917.8144 -2090.1178 -2090.1178 13745.69 -13745.69 2630 1800.6371 -2081.1476 -2081.1476 15416.227 -15416.227 2640 1826.9321 -2081.8258 -2081.8258 14684.23 -14684.23 2650 1835.7532 -2081.4253 -2081.4253 13979.269 -13979.269 2660 1816.4976 -2079.3394 -2079.3394 14076.099 -14076.099 2670 1854.8835 -2081.1776 -2081.1776 15215.906 -15215.906 2680 1930.4826 -2085.6342 -2085.6342 15410.549 -15410.549 2690 1807.3276 -2077.1822 -2077.1822 15495.416 -15495.416 2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899 Loop time of 0.405005 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899 2717 1765.2476 -2213.3086 -2213.3086 8736.1326 -8736.1326 Loop time of 0.072823 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899 2710 1932.7218 -2084.997 -2084.997 13902.489 -13902.489 2720 1822.4199 -2077.6323 -2077.6323 14483.587 -14483.587 2730 1800.5942 -2076.1722 -2076.1722 14278.621 -14278.621 2740 1918.5585 -2083.9722 -2083.9722 13671.108 -13671.108 2750 1810.9326 -2076.9785 -2076.9785 14527.675 -14527.675 2760 1827.8625 -2078.2331 -2078.2331 14562.523 -14562.523 2770 1936.0711 -2085.565 -2085.565 14897.342 -14897.342 2780 1875.7442 -2081.9066 -2081.9066 15317.97 -15317.97 2790 1807.583 -2077.789 -2077.789 15199.853 -15199.853 2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669 Loop time of 0.403916 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669 2816 1918.0402 -2213.2806 -2213.2806 9786.7754 -9786.7754 Loop time of 0.066474 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669 2810 1884.6142 -2083.8092 -2083.8092 13921.428 -13921.428 2820 1715.3054 -2073.1756 -2073.1756 14773.37 -14773.37 2830 1798.7229 -2079.1189 -2079.1189 14194.791 -14194.791 2840 1861.2736 -2083.6681 -2083.6681 13581.117 -13581.117 2850 1788.1708 -2079.2967 -2079.2967 14366.864 -14366.864 2860 1802.9411 -2080.6891 -2080.6891 15197.867 -15197.867 2870 1897.2584 -2087.3478 -2087.3478 14694.389 -14694.389 2880 1837.217 -2083.9084 -2083.9084 15138.466 -15138.466 2890 1746.8234 -2078.4519 -2078.4519 16095.128 -16095.128 2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757 Loop time of 0.406144 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757 2918 1840.4892 -2213.2962 -2213.2962 9251.7041 -9251.7041 Loop time of 0.0740509 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757 2910 1845.6426 -2085.9186 -2085.9186 14719.474 -14719.474 2920 1788.0277 -2082.6226 -2082.6226 15135.698 -15135.698 2930 1813.3681 -2084.7672 -2084.7672 15223.094 -15223.094 2940 1854.5573 -2087.976 -2087.976 14902.44 -14902.44 2950 1793.0896 -2084.4254 -2084.4254 15276.721 -15276.721 2960 1801.5081 -2085.4707 -2085.4707 14369.243 -14369.243 2970 1737.2525 -2081.6733 -2081.6733 13137.903 -13137.903 2980 1667.5915 -2077.4002 -2077.4002 13540.818 -13540.818 2990 1731.5672 -2081.7775 -2081.7775 14579.571 -14579.571 3000 1848.771 -2089.5988 -2089.5988 14254.75 -14254.75 Loop time of 0.406362 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.1509 Mbytes Step Temp PotEng pe Press press 3000 1848.771 -2089.5988 -2089.5988 14254.75 -14254.75 3017 1848.771 -2213.2902 -2213.2902 9311.2757 -9311.2757 Loop time of 0.0744669 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.46425 Mbytes Step Temp PotEng pe Press press 3000 1848.771 -2080.3808 -2080.3808 14030.45 -14030.45 Loop time of 13.0158 on 1 procs for 17 steps with 511 atoms PRD stats: Dephase time (%) = 2.82206 (21.6817) Dynamics time (%) = 8.09469 (62.1911) Quench time (%) = 1.50604 (11.5708) Other time (%) = 0.271107 (2.0829) 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 = 95 Dangerous builds = 0