forked from lijiext/lammps
732 lines
44 KiB
Groff
732 lines
44 KiB
Groff
LAMMPS (10 Sep 2010)
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Processor partition = 2
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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 3.86202 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 3.77494 (97.745)
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Neigh time (%) = 0.0425203 (1.10098)
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Comm time (%) = 0.0136588 (0.353668)
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Outpt time (%) = 0.00129437 (0.0335154)
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Other time (%) = 0.0296147 (0.766818)
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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 0.0824111 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 1819.2378 -2093.2474 -2093.2474 13531.715 -13531.715
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1020 1813.3519 -2094.5984 -2094.5984 13263.815 -13263.815
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1030 1860.9582 -2099.1408 -2099.1408 12526.032 -12526.032
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1040 1719.5348 -2094.3594 -2094.3594 11973.442 -11973.442
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1050 1747.6032 -2091.4086 -2091.4086 12303.295 -12303.295
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1060 1712.9261 -2086.1105 -2086.1105 13343.858 -13343.858
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1070 1803.4404 -2086.7641 -2086.7641 14986.719 -14986.719
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1080 1781.4485 -2085.9398 -2085.9398 14338.369 -14338.369
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1090 1820.0336 -2087.6573 -2087.6573 13616.057 -13616.057
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1100 1715.8133 -2082.4654 -2082.4654 13193.661 -13193.661
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Loop time of 0.399556 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 1715.8133 -2082.4654 -2082.4654 13193.661 -13193.661
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1010 1739.9691 -2084.3249 -2084.3249 12648.268 -12648.268
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1020 1785.2788 -2087.5099 -2087.5099 12368.814 -12368.814
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1030 1753.9701 -2085.612 -2085.612 12945.536 -12945.536
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1040 1726.867 -2083.9236 -2083.9236 13616.716 -13616.716
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1050 1821.8225 -2090.2246 -2090.2246 13092.097 -13092.097
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1060 1815.5365 -2089.8567 -2089.8567 13780.034 -13780.034
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1070 1724.7099 -2083.9132 -2083.9132 13602.863 -13602.863
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1080 1754.4888 -2085.8575 -2085.8575 13133.622 -13133.622
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1090 1793.6045 -2088.3564 -2088.3564 13163.32 -13163.32
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1100 1727.8922 -2083.9031 -2083.9031 13038.694 -13038.694
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Loop time of 0.40741 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 1727.8922 -2083.9031 -2083.9031 13038.694 -13038.694
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1118 1727.8922 -2213.2976 -2213.2976 8480.3214 -8480.3214
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Loop time of 0.08149 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 1727.8922 -2085.5621 -2085.5621 12277.055 -12277.055
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1110 1756.6327 -2087.2841 -2087.2841 11368.553 -11368.553
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1120 1701.1354 -2083.3707 -2083.3707 11164.561 -11164.561
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1130 1649.8139 -2079.6229 -2079.6229 11450.441 -11450.441
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1140 1699.8954 -2082.3909 -2082.3909 11535.348 -11535.348
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1150 1765.3613 -2086.0313 -2086.0313 11925.995 -11925.995
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1160 1732.4283 -2083.1024 -2083.1024 12804.169 -12804.169
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1170 1770.4018 -2084.7946 -2084.7946 12978.113 -12978.113
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1180 1832.0095 -2087.9893 -2087.9893 13155.054 -13155.054
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1190 1775.2461 -2083.3846 -2083.3846 14138.08 -14138.08
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1200 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801
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Loop time of 0.400708 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 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801
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1219 1912.8176 -2213.323 -2213.323 9753.9239 -9753.9239
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Loop time of 0.0879588 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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1200 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801
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1210 1791.1869 -2089.4314 -2089.4314 13473.919 -13473.919
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1220 1778.9267 -2087.2615 -2087.2615 13739.455 -13739.455
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1230 1865.1198 -2090.7879 -2090.7879 12588.104 -12588.104
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1240 1759.0389 -2087.3561 -2087.3561 12335.042 -12335.042
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1250 1870.6206 -2091.2848 -2091.2848 12895.105 -12895.105
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1260 1862.5179 -2094.7315 -2094.7315 12098.522 -12098.522
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1270 1669.1055 -2085.4484 -2085.4484 11424.528 -11424.528
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1280 1820.863 -2086.0862 -2086.0862 12314.591 -12314.591
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1290 1835.1062 -2087.6906 -2087.6906 11781.843 -11781.843
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1300 1817.4069 -2088.158 -2088.158 11477.319 -11477.319
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Loop time of 0.400583 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 1817.4069 -2088.158 -2088.158 11477.319 -11477.319
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1210 1785.366 -2085.3845 -2085.3845 11333.481 -11333.481
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1220 1735.7669 -2081.4513 -2081.4513 9901.2553 -9901.2553
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1230 1682.6307 -2077.2188 -2077.2188 9626.947 -9626.947
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1240 1728.0753 -2079.3709 -2079.3709 10498.108 -10498.108
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1250 1815.6783 -2084.1815 -2084.1815 11957.739 -11957.739
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1260 1812.1974 -2082.978 -2082.978 13040.779 -13040.779
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1270 1793.5848 -2080.8035 -2080.8035 13075.548 -13075.548
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1280 1858.6019 -2084.1626 -2084.1626 12031.094 -12031.094
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1290 1873.3607 -2084.2555 -2084.2555 12440.634 -12440.634
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1300 1855.6542 -2082.3133 -2082.3133 13072.26 -13072.26
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Loop time of 0.404732 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 1855.6542 -2082.3133 -2082.3133 13072.26 -13072.26
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1319 1855.6542 -2213.3073 -2213.3073 9358.0717 -9358.0717
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Loop time of 0.0833669 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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1300 1855.6542 -2087.163 -2087.163 13306.606 -13306.606
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1310 1847.0104 -2085.9117 -2085.9117 13831.059 -13831.059
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1320 1821.9089 -2083.6534 -2083.6534 13315.577 -13315.577
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1330 1837.6483 -2084.1326 -2084.1326 12108.286 -12108.286
|
|
1340 1751.5492 -2077.923 -2077.923 11366.904 -11366.904
|
|
1350 1737.9508 -2076.4759 -2076.4759 10019.736 -10019.736
|
|
1360 1793.2086 -2079.484 -2079.484 9276.4821 -9276.4821
|
|
1370 1783.8893 -2078.2076 -2078.2076 10007.533 -10007.533
|
|
1380 1710.0898 -2072.6513 -2072.6513 11000.817 -11000.817
|
|
1390 1826.9639 -2079.6043 -2079.6043 11641.706 -11641.706
|
|
1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794
|
|
Loop time of 0.407897 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794
|
|
1419 1872.7191 -2213.2913 -2213.2913 9474.1695 -9474.1695
|
|
Loop time of 0.083143 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794
|
|
1410 1786.7702 -2081.1802 -2081.1802 13660.592 -13660.592
|
|
1420 1769.4554 -2078.4675 -2078.4675 13618.424 -13618.424
|
|
1430 1827.6814 -2079.5734 -2079.5734 13362.845 -13362.845
|
|
1440 1719.9736 -2073.5901 -2073.5901 13504.886 -13504.886
|
|
1450 1830.1696 -2074.8242 -2074.8242 14776.946 -14776.946
|
|
1460 1857.7603 -2077.899 -2077.899 13865.35 -13865.35
|
|
1470 1854.2545 -2080.7823 -2080.7823 12531.918 -12531.918
|
|
1480 1766.2046 -2077.8774 -2077.8774 12393.929 -12393.929
|
|
1490 1761.4143 -2074.6139 -2074.6139 13084.551 -13084.551
|
|
1500 1825.4626 -2075.5562 -2075.5562 13605.18 -13605.18
|
|
Loop time of 0.411314 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1825.4626 -2075.5562 -2075.5562 13605.18 -13605.18
|
|
1410 1884.0819 -2078.701 -2078.701 13442.359 -13442.359
|
|
1420 1872.6531 -2077.3178 -2077.3178 13573.731 -13573.731
|
|
1430 1872.973 -2076.8189 -2076.8189 13508.422 -13508.422
|
|
1440 1878.5594 -2076.7714 -2076.7714 12908.412 -12908.412
|
|
1450 1850.5046 -2074.5967 -2074.5967 13159.712 -13159.712
|
|
1460 1914.1141 -2078.5628 -2078.5628 12407.852 -12407.852
|
|
1470 1857.2255 -2074.7062 -2074.7062 12005.587 -12005.587
|
|
1480 1779.7172 -2069.5645 -2069.5645 11735.8 -11735.8
|
|
1490 1835.6711 -2073.2281 -2073.2281 11433.734 -11433.734
|
|
1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753
|
|
Loop time of 0.407578 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753
|
|
1519 1886.5398 -2213.3157 -2213.3157 9574.6829 -9574.6829
|
|
Loop time of 0.085767 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753
|
|
1510 1837.4263 -2073.4744 -2073.4744 14084.489 -14084.489
|
|
1520 1881.6317 -2076.5682 -2076.5682 15206.984 -15206.984
|
|
1530 2014.91 -2085.7033 -2085.7033 16139.498 -16139.498
|
|
1540 1939.8504 -2081.3506 -2081.3506 16318.524 -16318.524
|
|
1550 1918.2957 -2080.7423 -2080.7423 14753.262 -14753.262
|
|
1560 1917.5479 -2081.6617 -2081.6617 13793.844 -13793.844
|
|
1570 1881.2015 -2080.3879 -2080.3879 12378.607 -12378.607
|
|
1580 1780.2825 -2074.8721 -2074.8721 11855.074 -11855.074
|
|
1590 1794.5197 -2076.8941 -2076.8941 12493.037 -12493.037
|
|
1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977
|
|
Loop time of 0.411046 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977
|
|
1618 1827.5395 -2213.2886 -2213.2886 9165.4928 -9165.4928
|
|
Loop time of 0.068053 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977
|
|
1610 1776.5777 -2077.8381 -2077.8381 11792.617 -11792.617
|
|
1620 1808.7495 -2080.9613 -2080.9613 12166.045 -12166.045
|
|
1630 1873.6933 -2086.2878 -2086.2878 12862.254 -12862.254
|
|
1640 1789.9125 -2081.8308 -2081.8308 13181.26 -13181.26
|
|
1650 1766.9021 -2081.3252 -2081.3252 13554.202 -13554.202
|
|
1660 1826.7423 -2086.2422 -2086.2422 13076.865 -13076.865
|
|
1670 1818.0463 -2086.6711 -2086.6711 12349.806 -12349.806
|
|
1680 1707.4648 -2080.3046 -2080.3046 12320.035 -12320.035
|
|
1690 1766.1538 -2084.9966 -2084.9966 11616.707 -11616.707
|
|
1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897
|
|
Loop time of 0.403779 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897
|
|
1719 1794.7226 -2213.2878 -2213.2878 8932.017 -8932.017
|
|
Loop time of 0.0876639 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897
|
|
1710 1708.1668 -2082.6759 -2082.6759 13411.842 -13411.842
|
|
1720 1728.0552 -2084.5976 -2084.5976 11943.19 -11943.19
|
|
1730 1778.7136 -2088.4725 -2088.4725 11609.722 -11609.722
|
|
1740 1738.6395 -2086.3169 -2086.3169 12488.055 -12488.055
|
|
1750 1726.2202 -2085.9032 -2085.9032 13358.698 -13358.698
|
|
1760 1769.9502 -2089.116 -2089.116 13419.859 -13419.859
|
|
1770 1791.7387 -2090.8471 -2090.8471 13164.614 -13164.614
|
|
1780 1791.1611 -2091.0916 -2091.0916 13248.484 -13248.484
|
|
1790 1784.3829 -2090.9253 -2090.9253 13533.256 -13533.256
|
|
1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547
|
|
Loop time of 0.403737 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547
|
|
1817 1711.0215 -2213.2911 -2213.2911 8363.9684 -8363.9684
|
|
Loop time of 0.0717931 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547
|
|
1810 1723.9787 -2087.3167 -2087.3167 13692.211 -13692.211
|
|
1820 1817.3762 -2093.5379 -2093.5379 12798.158 -12798.158
|
|
1830 1817.1145 -2093.5962 -2093.5962 12513.323 -12513.323
|
|
1840 1674.7131 -2084.2672 -2084.2672 12636.802 -12636.802
|
|
1850 1665.0535 -2083.5668 -2083.5668 11935.487 -11935.487
|
|
1860 1747.01 -2088.7523 -2088.7523 11330.04 -11330.04
|
|
1870 1695.8643 -2085.0465 -2085.0465 11173.678 -11173.678
|
|
1880 1718.4846 -2086.1048 -2086.1048 11156.069 -11156.069
|
|
1890 1713.6873 -2085.2259 -2085.2259 11674.731 -11674.731
|
|
1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048
|
|
Loop time of 0.405867 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048
|
|
1918 1718.085 -2213.2988 -2213.2988 8414.4676 -8414.4676
|
|
Loop time of 0.0806289 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048
|
|
1910 1793.2322 -2083.6327 -2083.6327 13288.48 -13288.48
|
|
1920 1727.7794 -2078.0914 -2078.0914 12888.134 -12888.134
|
|
1930 1912.2241 -2084.6701 -2084.6701 13474.49 -13474.49
|
|
1940 1832.9231 -2086.1226 -2086.1226 12319.217 -12319.217
|
|
1950 1822.842 -2086.9261 -2086.9261 13136.097 -13136.097
|
|
1960 1782.9637 -2085.1432 -2085.1432 12187.624 -12187.624
|
|
1970 1753.4226 -2081.4113 -2081.4113 13150.587 -13150.587
|
|
1980 1853.5974 -2084.2683 -2084.2683 12547.654 -12547.654
|
|
1990 1871.645 -2088.347 -2088.347 13969.401 -13969.401
|
|
2000 1800.9624 -2087.837 -2087.837 13177.288 -13177.288
|
|
Loop time of 0.405071 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1800.9624 -2087.837 -2087.837 13177.288 -13177.288
|
|
1910 1710.5536 -2081.292 -2081.292 13401.971 -13401.971
|
|
1920 1670.0325 -2077.9688 -2077.9688 12625.54 -12625.54
|
|
1930 1719.2125 -2080.407 -2080.407 12379.815 -12379.815
|
|
1940 1833.2077 -2086.9988 -2086.9988 12258.809 -12258.809
|
|
1950 1840.7671 -2086.5719 -2086.5719 12677.905 -12677.905
|
|
1960 1802.8764 -2083.2325 -2083.2325 12902.499 -12902.499
|
|
1970 1813.8827 -2083.1592 -2083.1592 13386.118 -13386.118
|
|
1980 1831.3863 -2083.5345 -2083.5345 13491.623 -13491.623
|
|
1990 1847.0481 -2083.8451 -2083.8451 12706.426 -12706.426
|
|
2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205
|
|
Loop time of 0.410325 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205
|
|
2021 1872.4408 -2213.3226 -2213.3226 9475.104 -9475.104
|
|
Loop time of 0.0986221 on 1 procs for 21 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205
|
|
2010 1765.2948 -2077.2433 -2077.2433 12146.16 -12146.16
|
|
2020 1757.8432 -2076.1983 -2076.1983 12504.09 -12504.09
|
|
2030 1813.1051 -2079.2312 -2079.2312 11436.942 -11436.942
|
|
2040 1826.7944 -2079.521 -2079.521 11478.147 -11478.147
|
|
2050 1806.837 -2077.6208 -2077.6208 12373.568 -12373.568
|
|
2060 1849.089 -2079.856 -2079.856 13074.725 -13074.725
|
|
2070 1818.256 -2077.308 -2077.308 13032.274 -13032.274
|
|
2080 1771.8222 -2073.7601 -2073.7601 13645.475 -13645.475
|
|
2090 1909.9579 -2082.3796 -2082.3796 13751.485 -13751.485
|
|
2100 1975.4045 -2086.2999 -2086.2999 14179.349 -14179.349
|
|
Loop time of 0.409671 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 1975.4045 -2086.2999 -2086.2999 14179.349 -14179.349
|
|
2119 1975.4045 -2213.3085 -2213.3085 10184.77 -10184.77
|
|
Loop time of 0.0794539 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 1975.4045 -2082.9637 -2082.9637 12710.356 -12710.356
|
|
2110 1868.4161 -2075.7329 -2075.7329 12966.332 -12966.332
|
|
2120 1798.1017 -2071.0269 -2071.0269 12328.302 -12328.302
|
|
2130 1848.2629 -2074.2884 -2074.2884 12341.548 -12341.548
|
|
2140 1862.7086 -2075.2436 -2075.2436 13004.344 -13004.344
|
|
2150 1862.3015 -2075.3023 -2075.3023 12790.451 -12790.451
|
|
2160 1903.324 -2078.2038 -2078.2038 11734.028 -11734.028
|
|
2170 1854.7871 -2075.3256 -2075.3256 11859.837 -11859.837
|
|
2180 1825.8707 -2073.8281 -2073.8281 13166.464 -13166.464
|
|
2190 1894.2186 -2078.8152 -2078.8152 13494.086 -13494.086
|
|
2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724
|
|
Loop time of 0.413296 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724
|
|
2222 1950.2952 -2213.3198 -2213.3198 10002.569 -10002.569
|
|
Loop time of 0.100124 on 1 procs for 22 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724
|
|
2210 1769.771 -2089.6643 -2089.6643 12302.911 -12302.911
|
|
2220 1770.8889 -2088.4834 -2088.4834 12656.727 -12656.727
|
|
2230 1813.6417 -2090.1493 -2090.1493 12982.815 -12982.815
|
|
2240 1692.7818 -2083.7862 -2083.7862 13008.705 -13008.705
|
|
2250 1827.7114 -2086.3237 -2086.3237 12916.999 -12916.999
|
|
2260 1691.4508 -2079.8213 -2079.8213 12850.565 -12850.565
|
|
2270 1798.6086 -2080.3442 -2080.3442 13878.31 -13878.31
|
|
2280 1794.1974 -2080.5532 -2080.5532 13988.43 -13988.43
|
|
2290 1730.8266 -2076.5209 -2076.5209 14913.737 -14913.737
|
|
2300 1833.1591 -2079.2373 -2079.2373 14690.562 -14690.562
|
|
Loop time of 0.409164 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 1833.1591 -2079.2373 -2079.2373 14690.562 -14690.562
|
|
2210 1853.3231 -2081.1489 -2081.1489 12693.533 -12693.533
|
|
2220 1825.1492 -2079.9344 -2079.9344 12869.745 -12869.745
|
|
2230 1807.4181 -2079.4417 -2079.4417 12015.847 -12015.847
|
|
2240 1760.6729 -2077.0282 -2077.0282 11049.918 -11049.918
|
|
2250 1745.0921 -2076.6006 -2076.6006 11852.562 -11852.562
|
|
2260 1845.1183 -2083.7716 -2083.7716 12522.198 -12522.198
|
|
2270 1848.7947 -2084.6456 -2084.6456 13780.446 -13780.446
|
|
2280 1771.56 -2080.214 -2080.214 15118.29 -15118.29
|
|
2290 1810.9084 -2083.4423 -2083.4423 13697.379 -13697.379
|
|
2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591
|
|
Loop time of 0.406297 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591
|
|
2318 1874.5715 -2213.2825 -2213.2825 9487.1289 -9487.1289
|
|
Loop time of 0.0681179 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591
|
|
2310 1799.9066 -2084.1365 -2084.1365 13764.662 -13764.662
|
|
2320 1806.3902 -2085.2995 -2085.2995 13501.488 -13501.488
|
|
2330 1809.6795 -2086.2598 -2086.2598 13038.078 -13038.078
|
|
2340 1728.7746 -2081.6123 -2081.6123 12506.517 -12506.517
|
|
2350 1749.5618 -2083.5764 -2083.5764 11892.613 -11892.613
|
|
2360 1764.9524 -2085.1076 -2085.1076 11816.029 -11816.029
|
|
2370 1725.4759 -2082.9357 -2082.9357 12073.491 -12073.491
|
|
2380 1776.5011 -2086.6482 -2086.6482 12089.877 -12089.877
|
|
2390 1790.7081 -2087.8936 -2087.8936 12491.991 -12491.991
|
|
2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395
|
|
Loop time of 0.407336 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395
|
|
2417 1718.6191 -2213.2938 -2213.2938 8416.0699 -8416.0699
|
|
Loop time of 0.070313 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395
|
|
2410 1783.1812 -2082.5143 -2082.5143 12488.592 -12488.592
|
|
2420 1740.6277 -2078.7813 -2078.7813 13656.427 -13656.427
|
|
2430 1843.4455 -2081.8167 -2081.8167 14136.267 -14136.267
|
|
2440 1784.5508 -2080.9749 -2080.9749 12677.88 -12677.88
|
|
2450 1772.8791 -2079.3362 -2079.3362 13511.342 -13511.342
|
|
2460 1808.4916 -2080.0209 -2080.0209 13578.29 -13578.29
|
|
2470 1806.8503 -2080.5826 -2080.5826 13865.598 -13865.598
|
|
2480 1773.5282 -2078.9234 -2078.9234 12934.632 -12934.632
|
|
2490 1831.8516 -2081.1045 -2081.1045 13293.179 -13293.179
|
|
2500 1761.2282 -2078.6184 -2078.6184 12685.303 -12685.303
|
|
Loop time of 0.403626 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 1761.2282 -2078.6184 -2078.6184 12685.303 -12685.303
|
|
2410 1865.9955 -2085.5849 -2085.5849 12418.549 -12418.549
|
|
2420 1858.6339 -2085.2406 -2085.2406 12294.6 -12294.6
|
|
2430 1758.9969 -2078.8937 -2078.8937 12480.947 -12480.947
|
|
2440 1840.6222 -2084.5641 -2084.5641 11944.258 -11944.258
|
|
2450 1818.6705 -2083.5453 -2083.5453 11142.112 -11142.112
|
|
2460 1653.6497 -2073.2015 -2073.2015 10876.683 -10876.683
|
|
2470 1712.3081 -2077.637 -2077.637 10812.088 -10812.088
|
|
2480 1821.2072 -2085.4884 -2085.4884 10444.81 -10444.81
|
|
2490 1722.8782 -2079.8162 -2079.8162 12584.047 -12584.047
|
|
2500 1749.4477 -2082.4239 -2082.4239 13138.948 -13138.948
|
|
Loop time of 0.407716 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 1749.4477 -2082.4239 -2082.4239 13138.948 -13138.948
|
|
2522 1749.4477 -2213.3181 -2213.3181 8629.9873 -8629.9873
|
|
Loop time of 0.091486 on 1 procs for 22 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 1749.4477 -2085.5282 -2085.5282 13026.011 -13026.011
|
|
2510 1847.5881 -2092.971 -2092.971 11626.051 -11626.051
|
|
2520 1756.1279 -2088.0134 -2088.0134 11851.217 -11851.217
|
|
2530 1632.9814 -2080.8808 -2080.8808 12087.856 -12087.856
|
|
2540 1673.5799 -2084.3724 -2084.3724 11214.772 -11214.772
|
|
2550 1691.2987 -2086.2212 -2086.2212 10888.491 -10888.491
|
|
2560 1652.2967 -2084.1605 -2084.1605 11411.934 -11411.934
|
|
2570 1743.6642 -2090.5705 -2090.5705 11308.438 -11308.438
|
|
2580 1718.418 -2089.1864 -2089.1864 12259.871 -12259.871
|
|
2590 1719.7172 -2089.4648 -2089.4648 13337.02 -13337.02
|
|
2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645
|
|
Loop time of 0.407358 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645
|
|
2616 1791.7534 -2213.2887 -2213.2887 8922.5524 -8922.5524
|
|
Loop time of 0.0690961 on 1 procs for 16 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645
|
|
2610 1830.4835 -2084.3182 -2084.3182 12861.619 -12861.619
|
|
2620 1769.7016 -2082.3952 -2082.3952 12728.134 -12728.134
|
|
2630 1844.7689 -2085.411 -2085.411 13489.575 -13489.575
|
|
2640 1838.041 -2088.023 -2088.023 12178.747 -12178.747
|
|
2650 1773.4583 -2086.3884 -2086.3884 12294.504 -12294.504
|
|
2660 1802.1971 -2086.6509 -2086.6509 12616.41 -12616.41
|
|
2670 1750.3937 -2083.4939 -2083.4939 12473.23 -12473.23
|
|
2680 1773.9202 -2081.8494 -2081.8494 13591.569 -13591.569
|
|
2690 1823.2947 -2083.454 -2083.454 13427.02 -13427.02
|
|
2700 1752.2886 -2080.3613 -2080.3613 12790.155 -12790.155
|
|
Loop time of 0.402919 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 1752.2886 -2080.3613 -2080.3613 12790.155 -12790.155
|
|
2610 1747.3086 -2080.0268 -2080.0268 11842.898 -11842.898
|
|
2620 1756.8501 -2080.5841 -2080.5841 11650.923 -11650.923
|
|
2630 1747.7557 -2079.8425 -2079.8425 11330.938 -11330.938
|
|
2640 1755.4611 -2080.1294 -2080.1294 11951.432 -11951.432
|
|
2650 1796.0637 -2082.5176 -2082.5176 12140.389 -12140.389
|
|
2660 1773.9674 -2080.712 -2080.712 13347.273 -13347.273
|
|
2670 1862.117 -2086.1376 -2086.1376 14170.648 -14170.648
|
|
2680 1911.7101 -2089.049 -2089.049 14196.35 -14196.35
|
|
2690 1811.8014 -2082.1976 -2082.1976 14254.813 -14254.813
|
|
2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429
|
|
Loop time of 0.405005 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429
|
|
2717 1824.6227 -2213.2652 -2213.2652 9144.515 -9144.515
|
|
Loop time of 0.0782719 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429
|
|
2710 1899.9842 -2087.5754 -2087.5754 14396.883 -14396.883
|
|
2720 1831.8355 -2082.9558 -2082.9558 14576.427 -14576.427
|
|
2730 1791.3788 -2080.2118 -2080.2118 14051.507 -14051.507
|
|
2740 1827.7221 -2082.5277 -2082.5277 13104.608 -13104.608
|
|
2750 1812.4592 -2081.4575 -2081.4575 12891.571 -12891.571
|
|
2760 1773.9654 -2078.8585 -2078.8585 13099.073 -13099.073
|
|
2770 1805.6317 -2080.8621 -2080.8621 12315.736 -12315.736
|
|
2780 1803.1617 -2080.6043 -2080.6043 11644.637 -11644.637
|
|
2790 1717.1009 -2074.8069 -2074.8069 11760.938 -11760.938
|
|
2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546
|
|
Loop time of 0.406528 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546
|
|
2819 1735.4119 -2213.3013 -2213.3013 8530.1318 -8530.1318
|
|
Loop time of 0.0863309 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546
|
|
2810 1802.2056 -2079.855 -2079.855 13919.562 -13919.562
|
|
2820 1940.1885 -2088.5707 -2088.5707 14470.417 -14470.417
|
|
2830 1933.0396 -2087.8198 -2087.8198 14840.734 -14840.734
|
|
2840 1844.1755 -2081.8479 -2081.8479 14604.061 -14604.061
|
|
2850 1837.3212 -2081.3583 -2081.3583 14352.808 -14352.808
|
|
2860 1826.4544 -2080.6436 -2080.6436 13623.339 -13623.339
|
|
2870 1838.1223 -2081.4645 -2081.4645 12763.961 -12763.961
|
|
2880 1790.3185 -2078.404 -2078.404 12533.594 -12533.594
|
|
2890 1791.5839 -2078.5836 -2078.5836 13205.719 -13205.719
|
|
2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351
|
|
Loop time of 0.403748 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351
|
|
2918 1837.4548 -2213.2997 -2213.2997 9235.1507 -9235.1507
|
|
Loop time of 0.0722511 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351
|
|
2910 1814.6656 -2080.3673 -2080.3673 14429.667 -14429.667
|
|
2920 1907.2868 -2086.7045 -2086.7045 14525.85 -14525.85
|
|
2930 1906.7527 -2087.0631 -2087.0631 14293.074 -14293.074
|
|
2940 1859.239 -2084.5047 -2084.5047 13134.716 -13134.716
|
|
2950 1790.1922 -2080.6548 -2080.6548 12058.463 -12058.463
|
|
2960 1692.7243 -2074.9055 -2074.9055 12611.244 -12611.244
|
|
2970 1787.0958 -2081.7786 -2081.7786 11928.751 -11928.751
|
|
2980 1787.3509 -2082.4521 -2082.4521 11435.785 -11435.785
|
|
2990 1725.6798 -2079.0412 -2079.0412 12294.304 -12294.304
|
|
3000 1709.8977 -2078.5866 -2078.5866 13352.743 -13352.743
|
|
Loop time of 0.402853 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 1709.8977 -2078.5866 -2078.5866 13352.743 -13352.743
|
|
3021 1709.8977 -2213.306 -2213.306 8358.7077 -8358.7077
|
|
Loop time of 0.0926712 on 1 procs for 21 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 1709.8977 -2080.3808 -2080.3808 13076.659 -13076.659
|
|
Loop time of 13.0159 on 1 procs for 21 steps with 511 atoms
|
|
|
|
PRD stats:
|
|
Dephase time (%) = 2.83223 (21.7599)
|
|
Dynamics time (%) = 8.13289 (62.4844)
|
|
Quench time (%) = 1.6366 (12.5739)
|
|
Other time (%) = 0.271435 (2.08542)
|
|
|
|
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 = 92
|
|
Dangerous builds = 0
|