forked from lijiext/lammps
732 lines
44 KiB
Groff
732 lines
44 KiB
Groff
LAMMPS (10 Sep 2010)
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Processor partition = 1
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# Parallel replica dynamics model for a single vacancy in bulk Si
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# events occur when a neighboring atom diffuses to the vacant site
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# run this on multiple partitions as
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# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
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units metal
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atom_style atomic
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atom_modify map array
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boundary p p p
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atom_modify sort 0 0.0
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# temperature
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variable t equal 1800.0
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# coordination number cutoff
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variable r equal 2.835
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# minimization parameters
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variable etol equal 1.0e-5
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variable ftol equal 1.0e-5
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variable maxiter equal 100
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variable maxeval equal 100
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variable dmax equal 1.0e-1
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# diamond unit cell
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variable a equal 5.431
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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
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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
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Lattice spacing in x,y,z = 5.431 5.431 5.431
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region myreg block 0 4 0 4 0 4
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create_box 1 myreg
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Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
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1 by 1 by 1 processor grid
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create_atoms 1 region myreg
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Created 512 atoms
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mass 1 28.06
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group Si type 1
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512 atoms in group Si
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velocity all create $t 5287287 mom yes rot yes dist gaussian
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velocity all create 1800 5287287 mom yes rot yes dist gaussian
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# make a vacancy
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group del id 300
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1 atoms in group del
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delete_atoms group del
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Deleted 1 atoms, new total = 511
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pair_style sw
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pair_coeff * * Si.sw Si
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thermo 10
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fix 1 all nvt temp $t $t 0.1
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fix 1 all nvt temp 1800 $t 0.1
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fix 1 all nvt temp 1800 1800 0.1
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timestep 1.0e-3
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neighbor 1.0 bin
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neigh_modify every 1 delay 10 check yes
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# equilibrate
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run 1000
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Memory usage per processor = 1.70934 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1802.5039 -2211.666 0 -2092.8401 12351.692
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10 996.01982 -2158.3093 0 -2092.649 14285.475
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20 590.09928 -2131.1531 0 -2092.2521 12113.964
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30 1033.01 -2159.2522 0 -2091.1534 6860.4116
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40 724.76581 -2137.281 0 -2089.5025 5999.4372
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50 489.66604 -2120.8082 0 -2088.5281 6403.4234
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60 960.70653 -2150.7394 0 -2087.407 5687.324
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70 908.41498 -2145.7665 0 -2085.8813 8220.9655
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80 796.82286 -2137.1227 0 -2084.5941 11307.153
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90 1245.9045 -2164.9841 0 -2082.8507 11282.071
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100 1083.0647 -2152.0805 0 -2080.682 12015.018
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110 846.80459 -2134.8152 0 -2078.9916 11904.208
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120 1130.5577 -2151.6282 0 -2077.0988 9631.0553
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130 1011.5223 -2141.5579 0 -2074.8757 9674.727
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140 828.13015 -2127.6781 0 -2073.0856 10663.754
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150 1213.6842 -2151.0205 0 -2071.0112 9358.162
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160 1118.1701 -2142.223 0 -2068.5102 9705.042
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170 815.94964 -2120.3781 0 -2066.5885 11111.781
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180 1149.9499 -2140.3762 0 -2064.5684 10362.874
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190 1265.3227 -2145.3133 0 -2061.8998 10208.885
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200 967.96035 -2123.4032 0 -2059.5927 11429.676
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210 1154.8198 -2133.5775 0 -2057.4487 10697.231
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220 1309.6664 -2141.0968 0 -2054.7601 10123.484
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230 1123.114 -2126.2814 0 -2052.2427 11010.813
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240 1262.1761 -2133.0492 0 -2049.8432 10358.728
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250 1387.1979 -2138.5224 0 -2047.0746 9224.1203
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260 1099.3995 -2117.0127 0 -2044.5373 9902.009
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270 1119.6867 -2116.1281 0 -2042.3154 9925.7178
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280 1412.0178 -2132.6875 0 -2039.6036 8270.5884
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290 1321.0773 -2123.8202 0 -2036.7313 8809.0223
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300 1216.0708 -2114.3828 0 -2034.2162 9035.0512
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310 1359.9122 -2121.2409 0 -2031.5918 7895.5635
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320 1322.8642 -2116.0313 0 -2028.8245 8661.9299
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330 1272.4262 -2110.1033 0 -2026.2215 10341.489
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340 1451.8803 -2119.1983 0 -2023.4865 10343.627
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350 1488.8525 -2118.6967 0 -2020.5476 10786.017
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360 1330.5957 -2105.5746 0 -2017.8582 11501.105
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370 1452.1996 -2110.9637 0 -2015.2308 11534.951
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380 1598.8893 -2117.7127 0 -2012.3096 12209.282
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390 1593.9074 -2114.5133 0 -2009.4386 13050.071
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400 1580.9099 -2110.9274 0 -2006.7096 12007.149
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410 1499.3026 -2102.9454 0 -2004.1074 10088.553
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420 1368.9435 -2091.8877 0 -2001.6433 8465.3083
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430 1297.2041 -2084.7532 0 -1999.2381 7269.5758
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440 1450.1063 -2092.2353 0 -1996.6405 7033.8027
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450 1534.8081 -2094.9394 0 -1993.7608 9081.5997
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460 1556.639 -2093.5424 0 -1990.9246 12400.015
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470 1803.1464 -2106.8774 0 -1988.0092 14192.515
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480 1865.4976 -2108.05 0 -1985.0714 16740.251
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490 1809.642 -2101.8102 0 -1982.5137 17670.617
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500 1875.0318 -2103.7815 0 -1980.1744 15726.048
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510 1835.5401 -2099.0223 0 -1978.0186 13590.87
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520 1592.2743 -2081.0889 0 -1976.1219 12889.185
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530 1621.098 -2081.1646 0 -1974.2975 12097.358
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540 1787.4042 -2090.0335 0 -1972.203 11006.55
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550 1629.769 -2077.5584 0 -1970.1196 11828.612
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560 1633.9967 -2075.8478 0 -1968.1303 13013.747
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570 1867.8884 -2089.0683 0 -1965.9321 12589.17
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580 1897.3799 -2088.7925 0 -1963.7122 12142.767
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590 1675.1213 -2072.2289 0 -1961.8004 12668.905
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600 1852.5707 -2082.1073 0 -1959.9809 11872.082
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610 1895.1634 -2083.0113 0 -1958.0771 12732.408
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620 1759.7637 -2072.4168 0 -1956.4085 14720.014
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630 1867.9005 -2077.9673 0 -1954.8303 15446.507
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640 1882.4501 -2077.3643 0 -1953.2682 16189.673
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650 1830.0215 -2072.5142 0 -1951.8743 15952.621
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660 1989.6605 -2081.7336 0 -1950.5699 14441.731
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670 2019.3348 -2082.5674 0 -1949.4475 13093.568
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680 1806.7881 -2067.7448 0 -1948.6365 13695.415
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690 1860.9944 -2070.6335 0 -1947.9518 13711.769
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700 2035.4273 -2081.5085 0 -1947.3277 13969.607
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710 1924.1115 -2073.7877 0 -1946.9451 14669.272
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720 1925.0897 -2073.7075 0 -1946.8005 14665.913
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730 1979.7127 -2077.3504 0 -1946.8425 14625.754
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740 1932.6041 -2074.5197 0 -1947.1173 15051.1
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750 1873.6645 -2071.0745 0 -1947.5575 14804.579
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760 1916.3833 -2074.4703 0 -1948.1372 13868.322
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770 1893.2199 -2073.6709 0 -1948.8647 14320.209
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780 1868.0258 -2072.8444 0 -1949.6991 13913.255
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790 1903.3142 -2076.1305 0 -1950.6589 13542.781
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800 1852.3079 -2073.8193 0 -1951.7102 13663.021
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810 1874.015 -2076.3795 0 -1952.8394 12583.329
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820 1897.7242 -2079.181 0 -1954.0779 12629.436
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830 1810.9511 -2074.7734 0 -1955.3907 13791.194
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840 1751.9411 -2072.1105 0 -1956.6178 14705.479
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850 1904.2872 -2083.4009 0 -1957.8652 14745.454
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860 1916.5803 -2085.6068 0 -1959.2607 14829.039
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870 1838.661 -2081.9371 0 -1960.7276 14932.396
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880 1847.5879 -2084.017 0 -1962.219 14581.23
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890 1850.4293 -2085.7191 0 -1963.7338 13109.312
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900 1822.6233 -2085.4213 0 -1965.2691 13769.397
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910 1786.0307 -2084.4806 0 -1966.7407 13450.462
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920 1823.0469 -2088.3777 0 -1968.1976 12242.2
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930 1731.0515 -2083.7104 0 -1969.5949 11686.755
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940 1635.923 -2078.6209 0 -1970.7765 11861.596
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950 1731.8445 -2085.9611 0 -1971.7933 11269.332
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960 1735.3582 -2087.1207 0 -1972.7212 11587.883
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970 1672.4435 -2083.7706 0 -1973.5187 12217.898
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980 1703.4917 -2086.4744 0 -1974.1757 12431.952
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990 1733.7211 -2089.007 0 -1974.7155 12829.553
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1000 1764.9513 -2091.5262 0 -1975.1759 13614.2
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Loop time of 3.8726 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 3.78509 (97.7403)
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Neigh time (%) = 0.0425732 (1.09934)
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Comm time (%) = 0.0137811 (0.355861)
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Outpt time (%) = 0.00131321 (0.0339103)
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Other time (%) = 0.0298429 (0.770615)
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Nlocal: 511 ave 511 max 511 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1017 ave 1017 max 1017 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 13440 ave 13440 max 13440 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 13440
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Ave neighs/atom = 26.3014
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Neighbor list builds = 44
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Dangerous builds = 0
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# only output atoms near vacancy
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compute coord all coord/atom $r
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compute coord all coord/atom 2.835
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dump events all custom 1 dump.prd id type x y z
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dump_modify events thresh c_coord != 4
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compute patom all pe/atom
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compute pe all reduce sum c_patom
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compute satom all stress/atom
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compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
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variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
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thermo_style custom step temp pe c_pe press v_press
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compute 1 all event/displace 0.5
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prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
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prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
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Memory usage per processor = 3.42595 Mbytes
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Step Temp PotEng pe Press press
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1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
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1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748
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1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723
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Loop time of 0.0826561 on 1 procs for 18 steps with 511 atoms
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Memory usage per processor = 3.27337 Mbytes
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Step Temp PotEng pe Press press
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1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
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1010 1768.0231 -2089.8576 -2089.8576 14069.687 -14069.687
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1020 1840.9705 -2093.0158 -2093.0158 13640.395 -13640.395
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1030 1755.752 -2090.5439 -2090.5439 13280.689 -13280.689
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1040 1826.8029 -2092.7589 -2092.7589 13181.779 -13181.779
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1050 1776.3468 -2091.6533 -2091.6533 13954.866 -13954.866
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1060 1773.3034 -2090.3356 -2090.3356 13916.088 -13916.088
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1070 1795.8634 -2090.4918 -2090.4918 13926.917 -13926.917
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1080 1795.808 -2090.644 -2090.644 14030.734 -14030.734
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1090 1805.9489 -2091.4575 -2091.4575 14139.145 -14139.145
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1100 1776.3872 -2090.3308 -2090.3308 13931.217 -13931.217
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Loop time of 0.398833 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.27337 Mbytes
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Step Temp PotEng pe Press press
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1000 1776.3872 -2090.3308 -2090.3308 13931.217 -13931.217
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1010 1712.3527 -2086.4783 -2086.4783 13676.101 -13676.101
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1020 1773.2651 -2090.7926 -2090.7926 11769.858 -11769.858
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1030 1745.811 -2089.2242 -2089.2242 11082.566 -11082.566
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1040 1685.4357 -2085.405 -2085.405 11445.939 -11445.939
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1050 1707.5011 -2086.8974 -2086.8974 11100.371 -11100.371
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1060 1724.8482 -2087.9616 -2087.9616 11269.4 -11269.4
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1070 1692.6868 -2085.6478 -2085.6478 12051.435 -12051.435
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1080 1719.7035 -2087.1262 -2087.1262 11754.86 -11754.86
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1090 1717.3779 -2086.5464 -2086.5464 10848.031 -10848.031
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1100 1695.2395 -2084.5596 -2084.5596 10561.497 -10561.497
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Loop time of 0.404817 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.96001 Mbytes
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Step Temp PotEng pe Press press
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1100 1695.2395 -2084.5596 -2084.5596 10561.497 -10561.497
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1118 1695.2395 -2213.2819 -2213.2819 8253.375 -8253.375
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Loop time of 0.0784061 on 1 procs for 18 steps with 511 atoms
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Memory usage per processor = 3.27337 Mbytes
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Step Temp PotEng pe Press press
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1100 1695.2395 -2085.5621 -2085.5621 12052.794 -12052.794
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1110 1759.7112 -2089.1757 -2089.1757 11420.522 -11420.522
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1120 1719.3433 -2085.7874 -2085.7874 12104.819 -12104.819
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1130 1656.7898 -2080.863 -2080.863 11757.729 -11757.729
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1140 1747.6443 -2085.9116 -2085.9116 11751.355 -11751.355
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1150 1726.5994 -2083.4603 -2083.4603 11696.227 -11696.227
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1160 1722.7632 -2082.097 -2082.097 11467.602 -11467.602
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1170 1859.5796 -2089.9139 -2089.9139 11963.175 -11963.175
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1180 1821.2672 -2086.1996 -2086.1996 13940.393 -13940.393
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1190 1724.5395 -2078.7249 -2078.7249 15197.593 -15197.593
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1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071
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Loop time of 0.404942 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.96001 Mbytes
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Step Temp PotEng pe Press press
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1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071
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1216 1876.9955 -2213.3001 -2213.3001 9506.9447 -9506.9447
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Loop time of 0.069859 on 1 procs for 16 steps with 511 atoms
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Memory usage per processor = 3.27337 Mbytes
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Step Temp PotEng pe Press press
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1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071
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1210 1748.5027 -2086.5985 -2086.5985 13477.545 -13477.545
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1220 1873.206 -2090.297 -2090.297 13690.876 -13690.876
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1230 1799.2263 -2089.1831 -2089.1831 12948.344 -12948.344
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1240 1755.6743 -2085.2322 -2085.2322 12896.7 -12896.7
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1250 1799.916 -2084.1788 -2084.1788 12267.266 -12267.266
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1260 1853.4935 -2086.658 -2086.658 13132.756 -13132.756
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1270 1707.9154 -2079.6013 -2079.6013 12541.979 -12541.979
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1280 1865.0991 -2082.8694 -2082.8694 12628.918 -12628.918
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1290 1792.7221 -2081.4252 -2081.4252 11681.254 -11681.254
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1300 1774.5114 -2078.7833 -2078.7833 12833.515 -12833.515
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Loop time of 0.401082 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.27337 Mbytes
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Step Temp PotEng pe Press press
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1200 1774.5114 -2078.7833 -2078.7833 12833.515 -12833.515
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1210 1880.2753 -2084.7794 -2084.7794 12098.962 -12098.962
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1220 1818.22 -2079.765 -2079.765 11730.115 -11730.115
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1230 1776.9489 -2076.1976 -2076.1976 12691.405 -12691.405
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1240 1917.7053 -2084.6275 -2084.6275 12965.205 -12965.205
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1250 1902.4756 -2082.8622 -2082.8622 12981.253 -12981.253
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1260 1773.9381 -2073.7791 -2073.7791 13163.414 -13163.414
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1270 1831.2137 -2076.9757 -2076.9757 12749.983 -12749.983
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1280 1909.2985 -2081.5636 -2081.5636 12187.88 -12187.88
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1290 1783.9267 -2072.8303 -2072.8303 12773.94 -12773.94
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1300 1796.286 -2073.217 -2073.217 12103.505 -12103.505
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Loop time of 0.406408 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.96001 Mbytes
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Step Temp PotEng pe Press press
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1300 1796.286 -2073.217 -2073.217 12103.505 -12103.505
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1316 1796.286 -2213.2427 -2213.2427 8948.5426 -8948.5426
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Loop time of 0.0667951 on 1 procs for 16 steps with 511 atoms
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Memory usage per processor = 3.27337 Mbytes
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Step Temp PotEng pe Press press
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1300 1796.286 -2087.163 -2087.163 12898.861 -12898.861
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1310 1822.9931 -2088.4635 -2088.4635 13268.024 -13268.024
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1320 1786.9809 -2085.6534 -2085.6534 11674.271 -11674.271
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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
|