forked from lijiext/lammps
732 lines
44 KiB
Groff
732 lines
44 KiB
Groff
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LAMMPS (10 Sep 2010)
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Processor partition = 3
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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 3.86403 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 3.77704 (97.7485)
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Neigh time (%) = 0.0425396 (1.10091)
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Comm time (%) = 0.0136774 (0.353966)
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Outpt time (%) = 0.0012846 (0.033245)
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Other time (%) = 0.0294981 (0.763401)
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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 0.0824261 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 1834.8521 -2094.3013 -2094.3013 12230.025 -12230.025
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1020 1788.4153 -2094.0289 -2094.0289 11526.376 -11526.376
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1030 1718.6535 -2089.1334 -2089.1334 11778.672 -11778.672
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1040 1758.9268 -2086.8503 -2086.8503 12461.878 -12461.878
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1050 1812.0032 -2088.0691 -2088.0691 11504.047 -11504.047
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1060 1675.9043 -2080.2513 -2080.2513 11187.457 -11187.457
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1070 1878.1639 -2085.7821 -2085.7821 11141.419 -11141.419
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1080 1754.6906 -2083.1783 -2083.1783 11883.271 -11883.271
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1090 1755.0825 -2080.5598 -2080.5598 12810.039 -12810.039
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1100 1773.4324 -2079.1267 -2079.1267 12213.815 -12213.815
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Loop time of 0.401035 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 1773.4324 -2079.1267 -2079.1267 12213.815 -12213.815
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1010 1768.6075 -2079.0905 -2079.0905 12599.877 -12599.877
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1020 1778.9872 -2080.0251 -2080.0251 11999.911 -11999.911
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1030 1775.3752 -2079.999 -2079.999 11956.363 -11956.363
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1040 1811.4825 -2082.5736 -2082.5736 13045.817 -13045.817
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1050 1857.444 -2085.8297 -2085.8297 13368.842 -13368.842
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1060 1807.8684 -2082.8382 -2082.8382 14221.151 -14221.151
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1070 1770.9296 -2080.6812 -2080.6812 14764.483 -14764.483
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1080 1866.0553 -2087.2498 -2087.2498 12934.836 -12934.836
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1090 1788.0574 -2082.429 -2082.429 12145.714 -12145.714
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1100 1796.7073 -2083.3393 -2083.3393 13219.949 -13219.949
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Loop time of 0.407474 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 1796.7073 -2083.3393 -2083.3393 13219.949 -13219.949
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1119 1796.7073 -2213.2857 -2213.2857 8950.2482 -8950.2482
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Loop time of 0.0804451 on 1 procs for 19 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 1796.7073 -2085.5621 -2085.5621 12749.682 -12749.682
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1110 1750.5827 -2082.8155 -2082.8155 11973.974 -11973.974
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1120 1748.5509 -2082.9291 -2082.9291 10734.144 -10734.144
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1130 1673.4261 -2078.1286 -2078.1286 10562.538 -10562.538
|
||
|
|
1140 1654.6136 -2076.8965 -2076.8965 11764.85 -11764.85
|
||
|
|
1150 1724.3547 -2081.3371 -2081.3371 11837.922 -11837.922
|
||
|
|
1160 1789.0551 -2085.3383 -2085.3383 11666.866 -11666.866
|
||
|
|
1170 1753.7677 -2082.7026 -2082.7026 12675.689 -12675.689
|
||
|
|
1180 1796.824 -2085.1982 -2085.1982 13903.742 -13903.742
|
||
|
|
1190 1872.0159 -2089.7921 -2089.7921 14584.813 -14584.813
|
||
|
|
1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949
|
||
|
|
Loop time of 0.403266 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949
|
||
|
|
1217 1916.4398 -2213.3155 -2213.3155 9778.489 -9778.489
|
||
|
|
Loop time of 0.0776191 on 1 procs for 17 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949
|
||
|
|
1210 1675.7593 -2082.4079 -2082.4079 14585.22 -14585.22
|
||
|
|
1220 1845.2242 -2085.095 -2085.095 14281.38 -14281.38
|
||
|
|
1230 1779.4946 -2083.466 -2083.466 14423.928 -14423.928
|
||
|
|
1240 1861.3885 -2087.2255 -2087.2255 13713.134 -13713.134
|
||
|
|
1250 1872.7715 -2091.7812 -2091.7812 12764.426 -12764.426
|
||
|
|
1260 1825.2394 -2093.2555 -2093.2555 12369.817 -12369.817
|
||
|
|
1270 1839.9173 -2095.7337 -2095.7337 13020.922 -13020.922
|
||
|
|
1280 1799.7895 -2095.606 -2095.606 13163.659 -13163.659
|
||
|
|
1290 1715.9861 -2089.9263 -2089.9263 13140.033 -13140.033
|
||
|
|
1300 1795.312 -2089.4428 -2089.4428 13766.346 -13766.346
|
||
|
|
Loop time of 0.400685 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1200 1795.312 -2089.4428 -2089.4428 13766.346 -13766.346
|
||
|
|
1210 1768.9906 -2087.5243 -2087.5243 12982.75 -12982.75
|
||
|
|
1220 1705.7092 -2083.1216 -2083.1216 12557.139 -12557.139
|
||
|
|
1230 1724.1144 -2084.0042 -2084.0042 11625.882 -11625.882
|
||
|
|
1240 1784.4172 -2087.553 -2087.553 11642.759 -11642.759
|
||
|
|
1250 1739.4891 -2084.1093 -2084.1093 12660.681 -12660.681
|
||
|
|
1260 1741.2481 -2083.6821 -2083.6821 13501.897 -13501.897
|
||
|
|
1270 1898.2074 -2093.4307 -2093.4307 13680.577 -13680.577
|
||
|
|
1280 1814.3041 -2087.3387 -2087.3387 13984.674 -13984.674
|
||
|
|
1290 1728.5937 -2081.1956 -2081.1956 14152.533 -14152.533
|
||
|
|
1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89
|
||
|
|
Loop time of 0.40548 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89
|
||
|
|
1318 1827.4489 -2213.2636 -2213.2636 9162.3198 -9162.3198
|
||
|
|
Loop time of 0.0793381 on 1 procs for 18 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89
|
||
|
|
1310 1824.6764 -2086.4198 -2086.4198 12595.394 -12595.394
|
||
|
|
1320 1704.6794 -2077.9725 -2077.9725 12519.487 -12519.487
|
||
|
|
1330 1733.9238 -2079.3053 -2079.3053 10955.938 -10955.938
|
||
|
|
1340 1767.4849 -2080.8047 -2080.8047 10529.7 -10529.7
|
||
|
|
1350 1762.8843 -2079.7423 -2079.7423 11122.068 -11122.068
|
||
|
|
1360 1815.5163 -2082.4132 -2082.4132 12334.647 -12334.647
|
||
|
|
1370 1830.8674 -2082.619 -2082.619 13476.773 -13476.773
|
||
|
|
1380 1836.8237 -2082.253 -2082.253 14022.573 -14022.573
|
||
|
|
1390 1853.5334 -2082.6462 -2082.6462 14666.103 -14666.103
|
||
|
|
1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952
|
||
|
|
Loop time of 0.406457 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952
|
||
|
|
1418 1859.7676 -2213.2763 -2213.2763 9381.7315 -9381.7315
|
||
|
|
Loop time of 0.0697041 on 1 procs for 18 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952
|
||
|
|
1410 1893.8876 -2088.047 -2088.047 14042.151 -14042.151
|
||
|
|
1420 1656.6444 -2078.0482 -2078.0482 13960.779 -13960.779
|
||
|
|
1430 1977.0382 -2089.1253 -2089.1253 14883.226 -14883.226
|
||
|
|
1440 1816.1299 -2089.7082 -2089.7082 12909.044 -12909.044
|
||
|
|
1450 1806.4515 -2089.692 -2089.692 11739.293 -11739.293
|
||
|
|
1460 1714.9443 -2083.6389 -2083.6389 11714.61 -11714.61
|
||
|
|
1470 1801.9111 -2083.2878 -2083.2878 11904.078 -11904.078
|
||
|
|
1480 1807.3084 -2083.283 -2083.283 11797.261 -11797.261
|
||
|
|
1490 1750.4004 -2079.5205 -2079.5205 12103.929 -12103.929
|
||
|
|
1500 1826.9416 -2080.7804 -2080.7804 13680.5 -13680.5
|
||
|
|
Loop time of 0.4006 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1400 1826.9416 -2080.7804 -2080.7804 13680.5 -13680.5
|
||
|
|
1410 1862.2011 -2082.6116 -2082.6116 13879.33 -13879.33
|
||
|
|
1420 1850.4127 -2081.4124 -2081.4124 13534.06 -13534.06
|
||
|
|
1430 1798.6982 -2077.6455 -2077.6455 13422.583 -13422.583
|
||
|
|
1440 1845.9989 -2080.4286 -2080.4286 13746.467 -13746.467
|
||
|
|
1450 1906.4945 -2084.1305 -2084.1305 14400.739 -14400.739
|
||
|
|
1460 1888.6219 -2082.7918 -2082.7918 14196.206 -14196.206
|
||
|
|
1470 1863.8249 -2081.1143 -2081.1143 14470.026 -14470.026
|
||
|
|
1480 1896.4747 -2083.342 -2083.342 14564.107 -14564.107
|
||
|
|
1490 1840.0294 -2079.7889 -2079.7889 15217.99 -15217.99
|
||
|
|
1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999
|
||
|
|
Loop time of 0.407088 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999
|
||
|
|
1520 1857.0723 -2213.2604 -2213.2604 9362.185 -9362.185
|
||
|
|
Loop time of 0.0960219 on 1 procs for 20 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999
|
||
|
|
1510 1862.6554 -2081.858 -2081.858 13573.264 -13573.264
|
||
|
|
1520 1832.9218 -2080.309 -2080.309 12402.702 -12402.702
|
||
|
|
1530 1785.3092 -2077.6036 -2077.6036 11814.149 -11814.149
|
||
|
|
1540 1825.9059 -2080.7261 -2080.7261 11770.252 -11770.252
|
||
|
|
1550 1795.8155 -2079.2124 -2079.2124 13174.86 -13174.86
|
||
|
|
1560 1744.7307 -2076.2845 -2076.2845 13250.941 -13250.941
|
||
|
|
1570 1794.5229 -2079.9675 -2079.9675 12122.881 -12122.881
|
||
|
|
1580 1797.9896 -2080.5822 -2080.5822 11926.482 -11926.482
|
||
|
|
1590 1775.9043 -2079.5023 -2079.5023 12677.412 -12677.412
|
||
|
|
1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106
|
||
|
|
Loop time of 0.404324 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106
|
||
|
|
1621 1832.3086 -2213.3137 -2213.3137 9196.559 -9196.559
|
||
|
|
Loop time of 0.0965209 on 1 procs for 21 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106
|
||
|
|
1610 1880.4604 -2087.2026 -2087.2026 15086.696 -15086.696
|
||
|
|
1620 1786.0535 -2081.4694 -2081.4694 14896.103 -14896.103
|
||
|
|
1630 1836.272 -2085.2962 -2085.2962 13775.173 -13775.173
|
||
|
|
1640 1892.5825 -2089.5967 -2089.5967 13148.608 -13148.608
|
||
|
|
1650 1771.3954 -2082.266 -2082.266 13180.554 -13180.554
|
||
|
|
1660 1722.0245 -2079.6093 -2079.6093 13182.384 -13182.384
|
||
|
|
1670 1827.7886 -2087.1366 -2087.1366 12746.428 -12746.428
|
||
|
|
1680 1789.6814 -2085.1909 -2085.1909 13160.817 -13160.817
|
||
|
|
1690 1721.5672 -2081.2173 -2081.2173 14170.727 -14170.727
|
||
|
|
1700 1844.2249 -2089.7859 -2089.7859 14599.737 -14599.737
|
||
|
|
Loop time of 0.402065 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1700 1844.2249 -2089.7859 -2089.7859 14599.737 -14599.737
|
||
|
|
1717 1844.2249 -2213.2611 -2213.2611 9275.9867 -9275.9867
|
||
|
|
Loop time of 0.0800231 on 1 procs for 17 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1700 1844.2249 -2087.6647 -2087.6647 12738.882 -12738.882
|
||
|
|
1710 1814.5475 -2086.2123 -2086.2123 14107.726 -14107.726
|
||
|
|
1720 1773.1656 -2084.0002 -2084.0002 14449.417 -14449.417
|
||
|
|
1730 1834.0635 -2088.5249 -2088.5249 13597.224 -13597.224
|
||
|
|
1740 1865.1657 -2091.147 -2091.147 12703.147 -12703.147
|
||
|
|
1750 1773.8268 -2085.7417 -2085.7417 12346.629 -12346.629
|
||
|
|
1760 1749.9529 -2084.7483 -2084.7483 12323.265 -12323.265
|
||
|
|
1770 1763.6027 -2086.1766 -2086.1766 11974.478 -11974.478
|
||
|
|
1780 1724.2073 -2084.0301 -2084.0301 11865.223 -11865.223
|
||
|
|
1790 1797.6762 -2089.2757 -2089.2757 11445.896 -11445.896
|
||
|
|
1800 1779.8767 -2088.4809 -2088.4809 10285.887 -10285.887
|
||
|
|
Loop time of 0.402711 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1800 1779.8767 -2088.4809 -2088.4809 10285.887 -10285.887
|
||
|
|
1816 1779.8767 -2213.2303 -2213.2303 8829.5454 -8829.5454
|
||
|
|
Loop time of 0.07076 on 1 procs for 16 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1800 1779.8767 -2086.3241 -2086.3241 14199.449 -14199.449
|
||
|
|
1810 1963.5412 -2098.9207 -2098.9207 13956.106 -13956.106
|
||
|
|
1820 1753.2743 -2085.643 -2085.643 15049.903 -15049.903
|
||
|
|
1830 1761.817 -2086.7699 -2086.7699 13908.44 -13908.44
|
||
|
|
1840 1821.9139 -2091.283 -2091.283 11939.624 -11939.624
|
||
|
|
1850 1609.9437 -2077.7938 -2077.7938 11999.742 -11999.742
|
||
|
|
1860 1576.119 -2075.8191 -2075.8191 11623.222 -11623.222
|
||
|
|
1870 1760.9032 -2088.0697 -2088.0697 10214.742 -10214.742
|
||
|
|
1880 1625.1319 -2079.027 -2079.027 11759.632 -11759.632
|
||
|
|
1890 1706.1163 -2084.1255 -2084.1255 13505.074 -13505.074
|
||
|
|
1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891
|
||
|
|
Loop time of 0.405571 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891
|
||
|
|
1917 2028.3849 -2213.2753 -2213.2753 10540.806 -10540.806
|
||
|
|
Loop time of 0.0749841 on 1 procs for 17 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891
|
||
|
|
1910 1710.5601 -2078.3574 -2078.3574 12757.803 -12757.803
|
||
|
|
1920 1835.7195 -2080.3835 -2080.3835 13164.925 -13164.925
|
||
|
|
1930 1898.9488 -2086.6346 -2086.6346 12737.979 -12737.979
|
||
|
|
1940 1821.2008 -2087.8239 -2087.8239 11845.85 -11845.85
|
||
|
|
1950 1747.4523 -2084.1487 -2084.1487 10859.973 -10859.973
|
||
|
|
1960 1837.3402 -2086.3748 -2086.3748 11955.123 -11955.123
|
||
|
|
1970 1800.5442 -2086.1944 -2086.1944 11390.897 -11390.897
|
||
|
|
1980 1781.0658 -2084.7277 -2084.7277 11612.595 -11612.595
|
||
|
|
1990 1888.7735 -2090.3722 -2090.3722 12064.74 -12064.74
|
||
|
|
2000 1774.4774 -2088.5245 -2088.5245 11977.716 -11977.716
|
||
|
|
Loop time of 0.403559 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
1900 1774.4774 -2088.5245 -2088.5245 11977.716 -11977.716
|
||
|
|
1910 1745.4216 -2086.4038 -2086.4038 11788.462 -11788.462
|
||
|
|
1920 1750.1793 -2086.453 -2086.453 12053.602 -12053.602
|
||
|
|
1930 1744.5431 -2085.7408 -2085.7408 12066.016 -12066.016
|
||
|
|
1940 1741.0435 -2085.0883 -2085.0883 11478.678 -11478.678
|
||
|
|
1950 1794.5224 -2088.1241 -2088.1241 10863.736 -10863.736
|
||
|
|
1960 1758.7026 -2085.2218 -2085.2218 11203.404 -11203.404
|
||
|
|
1970 1768.7224 -2085.3092 -2085.3092 11657.077 -11657.077
|
||
|
|
1980 1811.3753 -2087.4961 -2087.4961 11091.279 -11091.279
|
||
|
|
1990 1747.8981 -2082.6727 -2082.6727 11548.445 -11548.445
|
||
|
|
2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481
|
||
|
|
Loop time of 0.403449 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481
|
||
|
|
2019 1755.9915 -2213.3066 -2213.3066 8674.2556 -8674.2556
|
||
|
|
Loop time of 0.0886271 on 1 procs for 19 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481
|
||
|
|
2010 1761.1094 -2082.1317 -2082.1317 11084.246 -11084.246
|
||
|
|
2020 1744.6823 -2080.26 -2080.26 11524.056 -11524.056
|
||
|
|
2030 1808.8206 -2083.6502 -2083.6502 11971.904 -11971.904
|
||
|
|
2040 1829.9048 -2084.1883 -2084.1883 12142.306 -12142.306
|
||
|
|
2050 1836.4413 -2083.8244 -2083.8244 12001.056 -12001.056
|
||
|
|
2060 1781.8854 -2079.486 -2079.486 11768.476 -11768.476
|
||
|
|
2070 1794.7673 -2079.6173 -2079.6173 12166.543 -12166.543
|
||
|
|
2080 1873.1739 -2084.0683 -2084.0683 12126.602 -12126.602
|
||
|
|
2090 1821.6532 -2080.0204 -2080.0204 12255.663 -12255.663
|
||
|
|
2100 1802.2063 -2078.1614 -2078.1614 11727.78 -11727.78
|
||
|
|
Loop time of 0.405431 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2100 1802.2063 -2078.1614 -2078.1614 11727.78 -11727.78
|
||
|
|
2119 1802.2063 -2213.2929 -2213.2929 8991.4741 -8991.4741
|
||
|
|
Loop time of 0.0735719 on 1 procs for 19 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2100 1802.2063 -2082.9637 -2082.9637 11520.819 -11520.819
|
||
|
|
2110 1793.1593 -2081.8009 -2081.8009 11125.958 -11125.958
|
||
|
|
2120 1754.5303 -2078.6831 -2078.6831 11793.164 -11793.164
|
||
|
|
2130 1786.5596 -2080.1874 -2080.1874 11778.309 -11778.309
|
||
|
|
2140 1817.4038 -2081.5833 -2081.5833 12754.803 -12754.803
|
||
|
|
2150 1860.3499 -2083.7984 -2083.7984 13352.499 -13352.499
|
||
|
|
2160 1855.8568 -2082.9459 -2082.9459 13288.364 -13288.364
|
||
|
|
2170 1842.645 -2081.6082 -2081.6082 12420.723 -12420.723
|
||
|
|
2180 1798.1901 -2078.2551 -2078.2551 12701.879 -12701.879
|
||
|
|
2190 1850.2207 -2081.2903 -2081.2903 12735.397 -12735.397
|
||
|
|
2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582
|
||
|
|
Loop time of 0.40466 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582
|
||
|
|
2219 1855.7827 -2213.3068 -2213.3068 9361.4835 -9361.4835
|
||
|
|
Loop time of 0.084995 on 1 procs for 19 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582
|
||
|
|
2210 1695.2731 -2082.804 -2082.804 12630.321 -12630.321
|
||
|
|
2220 1800.3325 -2082.439 -2082.439 12850.891 -12850.891
|
||
|
|
2230 1770.4518 -2080.0844 -2080.0844 12724.119 -12724.119
|
||
|
|
2240 1806.8299 -2080.0756 -2080.0756 12814.992 -12814.992
|
||
|
|
2250 1912.2973 -2087.0341 -2087.0341 13273.364 -13273.364
|
||
|
|
2260 1741.8142 -2082.7771 -2082.7771 11373.1 -11373.1
|
||
|
|
2270 1791.5148 -2081.7326 -2081.7326 11674.374 -11674.374
|
||
|
|
2280 1809.6684 -2081.8344 -2081.8344 12620.287 -12620.287
|
||
|
|
2290 1801.0314 -2081.3547 -2081.3547 12248.713 -12248.713
|
||
|
|
2300 1828.8191 -2082.6771 -2082.6771 12396.637 -12396.637
|
||
|
|
Loop time of 0.405195 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2200 1828.8191 -2082.6771 -2082.6771 12396.637 -12396.637
|
||
|
|
2210 1852.3889 -2083.6639 -2083.6639 13257.91 -13257.91
|
||
|
|
2220 1861.8897 -2083.7723 -2083.7723 13370.054 -13370.054
|
||
|
|
2230 1788.0538 -2078.4361 -2078.4361 13998.855 -13998.855
|
||
|
|
2240 1794.212 -2078.3662 -2078.3662 13775.655 -13775.655
|
||
|
|
2250 1866.778 -2082.65 -2082.65 13506.462 -13506.462
|
||
|
|
2260 1839.2432 -2080.3603 -2080.3603 13172.468 -13172.468
|
||
|
|
2270 1839.9435 -2079.9745 -2079.9745 14361.753 -14361.753
|
||
|
|
2280 1887.7781 -2082.7306 -2082.7306 14552.554 -14552.554
|
||
|
|
2290 1925.7098 -2084.9175 -2084.9175 14519.907 -14519.907
|
||
|
|
2300 1916.0079 -2084.1046 -2084.1046 14584.913 -14584.913
|
||
|
|
Loop time of 0.404936 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2300 1916.0079 -2084.1046 -2084.1046 14584.913 -14584.913
|
||
|
|
2319 1916.0079 -2213.2993 -2213.2993 9773.1171 -9773.1171
|
||
|
|
Loop time of 0.088567 on 1 procs for 19 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2300 1916.0079 -2088.3257 -2088.3257 13764.179 -13764.179
|
||
|
|
2310 1814.5886 -2081.586 -2081.586 14763.224 -14763.224
|
||
|
|
2320 1875.0182 -2085.6036 -2085.6036 14365.334 -14365.334
|
||
|
|
2330 1859.2579 -2084.6751 -2084.6751 13654.954 -13654.954
|
||
|
|
2340 1774.0363 -2079.2509 -2079.2509 12594.742 -12594.742
|
||
|
|
2350 1753.4548 -2078.1016 -2078.1016 12122.001 -12122.001
|
||
|
|
2360 1688.1782 -2073.9515 -2073.9515 10903.365 -10903.365
|
||
|
|
2370 1699.8238 -2074.7632 -2074.7632 10769.884 -10769.884
|
||
|
|
2380 1806.129 -2081.7078 -2081.7078 11357.625 -11357.625
|
||
|
|
2390 1837.812 -2083.7012 -2083.7012 13519.308 -13519.308
|
||
|
|
2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439
|
||
|
|
Loop time of 0.405483 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439
|
||
|
|
2417 1826.2652 -2213.3092 -2213.3092 9155.6156 -9155.6156
|
||
|
|
Loop time of 0.069629 on 1 procs for 17 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439
|
||
|
|
2410 1765.7942 -2081.0768 -2081.0768 12933.963 -12933.963
|
||
|
|
2420 1824.4274 -2082.5842 -2082.5842 13311.919 -13311.919
|
||
|
|
2430 1880.4116 -2087.8123 -2087.8123 12328.175 -12328.175
|
||
|
|
2440 1720.9864 -2082.5145 -2082.5145 12731.77 -12731.77
|
||
|
|
2450 1806.7242 -2082.7946 -2082.7946 12945.304 -12945.304
|
||
|
|
2460 1831.3683 -2084.6693 -2084.6693 13773.335 -13773.335
|
||
|
|
2470 1818.9364 -2085.7078 -2085.7078 13027.028 -13027.028
|
||
|
|
2480 1822.7531 -2086.9924 -2086.9924 12394.215 -12394.215
|
||
|
|
2490 1776.8696 -2085.2206 -2085.2206 12737.989 -12737.989
|
||
|
|
2500 1851.6152 -2088.3462 -2088.3462 12516.663 -12516.663
|
||
|
|
Loop time of 0.402492 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2400 1851.6152 -2088.3462 -2088.3462 12516.663 -12516.663
|
||
|
|
2410 1786.5123 -2083.7928 -2083.7928 12797.716 -12797.716
|
||
|
|
2420 1780.159 -2083.1059 -2083.1059 13333.963 -13333.963
|
||
|
|
2430 1765.7236 -2081.8298 -2081.8298 13096.054 -13096.054
|
||
|
|
2440 1746.165 -2080.1478 -2080.1478 12767.858 -12767.858
|
||
|
|
2450 1827.0178 -2084.9985 -2084.9985 12818.323 -12818.323
|
||
|
|
2460 1848.5558 -2085.9208 -2085.9208 12742.955 -12742.955
|
||
|
|
2470 1705.6862 -2076.0101 -2076.0101 13465.144 -13465.144
|
||
|
|
2480 1755.6215 -2078.7318 -2078.7318 12536.565 -12536.565
|
||
|
|
2490 1899.8246 -2087.5597 -2087.5597 12201.591 -12201.591
|
||
|
|
2500 1793.6778 -2079.9054 -2079.9054 13211.504 -13211.504
|
||
|
|
Loop time of 0.404193 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2500 1793.6778 -2079.9054 -2079.9054 13211.504 -13211.504
|
||
|
|
2519 1793.6778 -2213.2913 -2213.2913 8942.3029 -8942.3029
|
||
|
|
Loop time of 0.0842662 on 1 procs for 19 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2500 1793.6778 -2085.5282 -2085.5282 13329.786 -13329.786
|
||
|
|
2510 1813.0407 -2086.1987 -2086.1987 13104.609 -13104.609
|
||
|
|
2520 1787.2892 -2083.8682 -2083.8682 13292.371 -13292.371
|
||
|
|
2530 1809.8629 -2084.7137 -2084.7137 12551.343 -12551.343
|
||
|
|
2540 1805.5762 -2083.7605 -2083.7605 13063.749 -13063.749
|
||
|
|
2550 1793.2104 -2082.2809 -2082.2809 12744.592 -12744.592
|
||
|
|
2560 1770.3168 -2080.0819 -2080.0819 11764.673 -11764.673
|
||
|
|
2570 1790.0827 -2080.6602 -2080.6602 11962.803 -11962.803
|
||
|
|
2580 1819.1303 -2081.8151 -2081.8151 12532.765 -12532.765
|
||
|
|
2590 1824.7175 -2081.4349 -2081.4349 13202.784 -13202.784
|
||
|
|
2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382
|
||
|
|
Loop time of 0.40211 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382
|
||
|
|
2618 1825.2987 -2213.3059 -2213.3059 9150.7731 -9150.7731
|
||
|
|
Loop time of 0.0760348 on 1 procs for 18 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382
|
||
|
|
2610 1784.9821 -2080.6813 -2080.6813 12985.059 -12985.059
|
||
|
|
2620 1843.7523 -2082.8626 -2082.8626 12889.055 -12889.055
|
||
|
|
2630 1800.4269 -2082.209 -2082.209 13818.476 -13818.476
|
||
|
|
2640 1839.5397 -2084.1465 -2084.1465 13399.821 -13399.821
|
||
|
|
2650 1821.0879 -2084.8907 -2084.8907 13328.045 -13328.045
|
||
|
|
2660 1789.0961 -2083.5551 -2083.5551 12582.728 -12582.728
|
||
|
|
2670 1783.3233 -2081.837 -2081.837 12501.936 -12501.936
|
||
|
|
2680 1951.4454 -2091.2365 -2091.2365 12332.666 -12332.666
|
||
|
|
2690 1713.8438 -2085.0703 -2085.0703 10952.772 -10952.772
|
||
|
|
2700 1754.4056 -2081.5244 -2081.5244 10044.432 -10044.432
|
||
|
|
Loop time of 0.400073 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2600 1754.4056 -2081.5244 -2081.5244 10044.432 -10044.432
|
||
|
|
2610 1751.1104 -2080.7397 -2080.7397 9944.2439 -9944.2439
|
||
|
|
2620 1793.1869 -2082.8983 -2082.8983 10283.032 -10283.032
|
||
|
|
2630 1753.7841 -2079.6747 -2079.6747 9864.1828 -9864.1828
|
||
|
|
2640 1634.5724 -2071.1529 -2071.1529 9893.7968 -9893.7968
|
||
|
|
2650 1767.151 -2079.1178 -2079.1178 10547.214 -10547.214
|
||
|
|
2660 1871.7471 -2085.1534 -2085.1534 12009.968 -12009.968
|
||
|
|
2670 1821.4368 -2081.0824 -2081.0824 14019.852 -14019.852
|
||
|
|
2680 1871.8392 -2083.7726 -2083.7726 14367.625 -14367.625
|
||
|
|
2690 1959.1372 -2089.0439 -2089.0439 12166.14 -12166.14
|
||
|
|
2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753
|
||
|
|
Loop time of 0.403463 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753
|
||
|
|
2721 1828.2882 -2213.3285 -2213.3285 9173.7894 -9173.7894
|
||
|
|
Loop time of 0.0975671 on 1 procs for 21 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753
|
||
|
|
2710 1816.4004 -2079.1813 -2079.1813 11823.058 -11823.058
|
||
|
|
2720 1877.706 -2083.108 -2083.108 10556.298 -10556.298
|
||
|
|
2730 1775.5997 -2076.3317 -2076.3317 11741.929 -11741.929
|
||
|
|
2740 1755.1843 -2074.9343 -2074.9343 12585.733 -12585.733
|
||
|
|
2750 1864.4172 -2082.0747 -2082.0747 11527.238 -11527.238
|
||
|
|
2760 1792.1277 -2077.2833 -2077.2833 11836.835 -11836.835
|
||
|
|
2770 1748.8951 -2074.4154 -2074.4154 11324.664 -11324.664
|
||
|
|
2780 1835.5108 -2080.0744 -2080.0744 10942.566 -10942.566
|
||
|
|
2790 1851.8779 -2081.1448 -2081.1448 11080.974 -11080.974
|
||
|
|
2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968
|
||
|
|
Loop time of 0.406304 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968
|
||
|
|
2818 1747.4946 -2213.2785 -2213.2785 8613.9615 -8613.9615
|
||
|
|
Loop time of 0.076628 on 1 procs for 18 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968
|
||
|
|
2810 1863.2903 -2081.9222 -2081.9222 12267.805 -12267.805
|
||
|
|
2820 1914.2959 -2085.354 -2085.354 13681.201 -13681.201
|
||
|
|
2830 1858.6704 -2081.8678 -2081.8678 14955.854 -14955.854
|
||
|
|
2840 1919.1063 -2086.1193 -2086.1193 13785.748 -13785.748
|
||
|
|
2850 1961.8598 -2089.3537 -2089.3537 12806.759 -12806.759
|
||
|
|
2860 1791.6941 -2078.6502 -2078.6502 12300.141 -12300.141
|
||
|
|
2870 1706.8756 -2073.4991 -2073.4991 11049.969 -11049.969
|
||
|
|
2880 1761.9399 -2077.4437 -2077.4437 10260.512 -10260.512
|
||
|
|
2890 1746.8886 -2076.6825 -2076.6825 10092.346 -10092.346
|
||
|
|
2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89
|
||
|
|
Loop time of 0.405212 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89
|
||
|
|
2917 1672.4156 -2213.2396 -2213.2396 8097.4138 -8097.4138
|
||
|
|
Loop time of 0.070478 on 1 procs for 17 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89
|
||
|
|
2910 1777.2823 -2078.8099 -2078.8099 11179.362 -11179.362
|
||
|
|
2920 1855.0223 -2083.8989 -2083.8989 11882.495 -11882.495
|
||
|
|
2930 1822.0838 -2081.7366 -2081.7366 13823.043 -13823.043
|
||
|
|
2940 1895.6335 -2086.6487 -2086.6487 14884.575 -14884.575
|
||
|
|
2950 1981.0864 -2092.5002 -2092.5002 14084.26 -14084.26
|
||
|
|
2960 1845.9932 -2083.9972 -2083.9972 12386.166 -12386.166
|
||
|
|
2970 1761.7427 -2078.8941 -2078.8941 11938.071 -11938.071
|
||
|
|
2980 1795.2713 -2081.5266 -2081.5266 11328.682 -11328.682
|
||
|
|
2990 1732.1529 -2077.755 -2077.755 11706.457 -11706.457
|
||
|
|
3000 1671.6507 -2074.0434 -2074.0434 11937.414 -11937.414
|
||
|
|
Loop time of 0.405487 on 1 procs for 100 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.96001 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
3000 1671.6507 -2074.0434 -2074.0434 11937.414 -11937.414
|
||
|
|
3018 1671.6507 -2213.2792 -2213.2792 8092.9613 -8092.9613
|
||
|
|
Loop time of 0.07939 on 1 procs for 18 steps with 511 atoms
|
||
|
|
Memory usage per processor = 3.27337 Mbytes
|
||
|
|
Step Temp PotEng pe Press press
|
||
|
|
3000 1671.6507 -2080.3808 -2080.3808 12813.976 -12813.976
|
||
|
|
Loop time of 13.0158 on 1 procs for 18 steps with 511 atoms
|
||
|
|
|
||
|
|
PRD stats:
|
||
|
|
Dephase time (%) = 2.81364 (21.6171)
|
||
|
|
Dynamics time (%) = 8.09516 (62.1948)
|
||
|
|
Quench time (%) = 1.61517 (12.4093)
|
||
|
|
Other time (%) = 0.269654 (2.07174)
|
||
|
|
|
||
|
|
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 = 96
|
||
|
|
Dangerous builds = 0
|