733 lines
44 KiB
Groff
733 lines
44 KiB
Groff
LAMMPS (27 Mar 2011)
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Processor partition = 0
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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 = 2.02216 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 3.87373 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 3.78581 (97.7302)
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Neigh time (%) = 0.043046 (1.11123)
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Comm time (%) = 0.0138795 (0.358299)
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Outpt time (%) = 0.00143099 (0.0369408)
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Other time (%) = 0.0295713 (0.76338)
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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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WARNING: Resetting reneighboring criteria during PRD
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Memory usage per processor = 3.73877 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 0.0829201 on 1 procs for 18 steps with 511 atoms
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Memory usage per processor = 3.66248 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 1757.2735 -2089.1317 -2089.1317 13651.785 -13651.785
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1020 1753.3209 -2086.4297 -2086.4297 14480.022 -14480.022
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1030 1823.2413 -2088.3273 -2088.3273 14763.358 -14763.358
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1040 1747.4815 -2085.2135 -2085.2135 14107.148 -14107.148
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1050 1865.3945 -2089.8927 -2089.8927 13443.954 -13443.954
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1060 1749.5134 -2086.9237 -2086.9237 12463.908 -12463.908
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1070 1818.3433 -2088.489 -2088.489 11702.598 -11702.598
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1080 1774.4835 -2087.1583 -2087.1583 11968.636 -11968.636
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1090 1791.8684 -2086.9717 -2086.9717 12476.027 -12476.027
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1100 1776.7994 -2085.7785 -2085.7785 12557.411 -12557.411
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Loop time of 0.402554 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.66248 Mbytes
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Step Temp PotEng pe Press press
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1000 1776.7994 -2085.7785 -2085.7785 12557.411 -12557.411
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1010 1781.5983 -2086.4116 -2086.4116 12411.379 -12411.379
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1020 1766.8628 -2085.7302 -2085.7302 12437.454 -12437.454
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1030 1724.3526 -2083.1516 -2083.1516 12967.409 -12967.409
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1040 1813.5458 -2089.2031 -2089.2031 12731.996 -12731.996
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1050 1823.2025 -2090.0138 -2090.0138 13073.37 -13073.37
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1060 1744.3078 -2084.9931 -2084.9931 13907.188 -13907.188
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1070 1762.0451 -2086.2933 -2086.2933 13637.485 -13637.485
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1080 1812.7166 -2089.7323 -2089.7323 12912.923 -12912.923
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1090 1759.0885 -2086.2747 -2086.2747 12825.799 -12825.799
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1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448
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Loop time of 0.402513 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.34912 Mbytes
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Step Temp PotEng pe Press press
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1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448
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1117 1747.6057 -2213.2559 -2213.2559 8609.8758 -8609.8758
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Loop time of 0.0778799 on 1 procs for 17 steps with 511 atoms
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Memory usage per processor = 3.66248 Mbytes
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Step Temp PotEng pe Press press
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1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448
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1110 1758.5768 -2086.2635 -2086.2635 11888.153 -11888.153
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1120 1734.4951 -2084.5929 -2084.5929 11320.95 -11320.95
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1130 1711.6046 -2082.9218 -2082.9218 10834.46 -10834.46
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1140 1700.5918 -2081.9216 -2081.9216 10862.964 -10862.964
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1150 1728.5246 -2083.3718 -2083.3718 11768.766 -11768.766
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1160 1748.6602 -2084.2015 -2084.2015 12214.411 -12214.411
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1170 1780.4912 -2085.7329 -2085.7329 13228.339 -13228.339
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1180 1828.0881 -2088.2684 -2088.2684 14154.284 -14154.284
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1190 1828.6577 -2087.7149 -2087.7149 14621.558 -14621.558
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1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493
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Loop time of 0.402273 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.34912 Mbytes
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Step Temp PotEng pe Press press
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1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493
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1217 1889.7698 -2213.2775 -2213.2775 9590.9432 -9590.9432
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Loop time of 0.0774601 on 1 procs for 17 steps with 511 atoms
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Memory usage per processor = 3.66248 Mbytes
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Step Temp PotEng pe Press press
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1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493
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1210 1817.0061 -2091.8637 -2091.8637 14115.007 -14115.007
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1220 1769.2701 -2089.3809 -2089.3809 13154.1 -13154.1
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1230 1791.8173 -2088.3806 -2088.3806 12662.593 -12662.593
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1240 1775.1839 -2086.2759 -2086.2759 12186.686 -12186.686
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1250 1876.826 -2090.8664 -2090.8664 12548.202 -12548.202
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1260 1731.6933 -2085.9256 -2085.9256 12359.402 -12359.402
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1270 1774.9438 -2083.8086 -2083.8086 12563.909 -12563.909
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1280 1848.0675 -2086.5149 -2086.5149 12558.975 -12558.975
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1290 1818.1154 -2087.2768 -2087.2768 11723.226 -11723.226
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1300 1747.08 -2083.3509 -2083.3509 11535.663 -11535.663
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Loop time of 0.403034 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.66248 Mbytes
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Step Temp PotEng pe Press press
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1200 1747.08 -2083.3509 -2083.3509 11535.663 -11535.663
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1210 1752.9691 -2083.2609 -2083.2609 11834.866 -11834.866
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1220 1823.3212 -2087.3629 -2087.3629 12499.403 -12499.403
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1230 1774.9776 -2083.6328 -2083.6328 12533.22 -12533.22
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1240 1725.7016 -2079.8262 -2079.8262 12633.851 -12633.851
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1250 1802.8471 -2084.2886 -2084.2886 11908.609 -11908.609
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1260 1765.2569 -2081.1366 -2081.1366 11995.465 -11995.465
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1270 1772.7085 -2080.9417 -2080.9417 13011.132 -13011.132
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1280 1879.131 -2087.2376 -2087.2376 13701.265 -13701.265
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1290 1829.1775 -2083.2706 -2083.2706 13627.162 -13627.162
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1300 1827.4168 -2082.5603 -2082.5603 13177.852 -13177.852
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Loop time of 0.404705 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.34912 Mbytes
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Step Temp PotEng pe Press press
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1300 1827.4168 -2082.5603 -2082.5603 13177.852 -13177.852
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1319 1827.4168 -2213.3119 -2213.3119 9167.0378 -9167.0378
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Loop time of 0.0734391 on 1 procs for 19 steps with 511 atoms
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Memory usage per processor = 3.66248 Mbytes
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Step Temp PotEng pe Press press
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1300 1827.4168 -2087.163 -2087.163 13112.67 -13112.67
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1310 1796.3845 -2084.5418 -2084.5418 12877.075 -12877.075
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1320 1804.7815 -2084.5307 -2084.5307 12329.177 -12329.177
|
|
1330 1760.2395 -2081.0245 -2081.0245 11376.822 -11376.822
|
|
1340 1707.4542 -2076.9345 -2076.9345 9898.7628 -9898.7628
|
|
1350 1788.1812 -2081.5651 -2081.5651 9675.5562 -9675.5562
|
|
1360 1761.7393 -2079.0647 -2079.0647 9312.9566 -9312.9566
|
|
1370 1669.2576 -2072.1836 -2072.1836 11208.069 -11208.069
|
|
1380 1803.1435 -2080.1133 -2080.1133 12095.508 -12095.508
|
|
1390 1915.98 -2086.5826 -2086.5826 13264.932 -13264.932
|
|
1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499
|
|
Loop time of 0.4068 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499
|
|
1418 1823.7614 -2213.3012 -2213.3012 9138.9829 -9138.9829
|
|
Loop time of 0.0820811 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499
|
|
1410 1836.7633 -2083.9051 -2083.9051 14250.169 -14250.169
|
|
1420 1785.8049 -2082.2333 -2082.2333 14417.759 -14417.759
|
|
1430 1877.1603 -2086.5842 -2086.5842 14013.962 -14013.962
|
|
1440 1793.9809 -2085.4935 -2085.4935 12849.985 -12849.985
|
|
1450 1794.6106 -2084.4385 -2084.4385 13285.03 -13285.03
|
|
1460 1808.7748 -2084.319 -2084.319 13418.461 -13418.461
|
|
1470 1862.4196 -2087.7471 -2087.7471 13825.267 -13825.267
|
|
1480 1724.2503 -2082.0886 -2082.0886 13650.767 -13650.767
|
|
1490 1818.9616 -2082.618 -2082.618 14249.096 -14249.096
|
|
1500 1877.1401 -2086.9965 -2086.9965 13415.256 -13415.256
|
|
Loop time of 0.405397 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1877.1401 -2086.9965 -2086.9965 13415.256 -13415.256
|
|
1410 1853.9818 -2084.822 -2084.822 13372.402 -13372.402
|
|
1420 1743.8168 -2076.9932 -2076.9932 13208 -13208
|
|
1430 1770.557 -2078.1674 -2078.1674 12799.186 -12799.186
|
|
1440 1857.6278 -2083.2642 -2083.2642 12283.874 -12283.874
|
|
1450 1823.6185 -2080.4181 -2080.4181 12111.743 -12111.743
|
|
1460 1769.7941 -2076.305 -2076.305 12296.853 -12296.853
|
|
1470 1869.2545 -2082.3071 -2082.3071 12401.939 -12401.939
|
|
1480 1771.1947 -2075.2969 -2075.2969 12829.718 -12829.718
|
|
1490 1817.4941 -2077.8337 -2077.8337 13290.882 -13290.882
|
|
1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905
|
|
Loop time of 0.404942 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905
|
|
1520 1943.883 -2213.3255 -2213.3255 9966.5151 -9966.5151
|
|
Loop time of 0.0861681 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905
|
|
1510 1902.6049 -2082.5706 -2082.5706 13914.49 -13914.49
|
|
1520 1810.6671 -2076.2814 -2076.2814 13894.184 -13894.184
|
|
1530 1921.2021 -2083.42 -2083.42 13415.642 -13415.642
|
|
1540 1848.6946 -2078.6011 -2078.6011 12924.458 -12924.458
|
|
1550 1722.4625 -2070.2819 -2070.2819 13294.077 -13294.077
|
|
1560 1873.7756 -2080.2487 -2080.2487 12297.132 -12297.132
|
|
1570 1856.4219 -2079.1242 -2079.1242 12113.992 -12113.992
|
|
1580 1834.7147 -2077.8144 -2077.8144 12689.368 -12689.368
|
|
1590 1804.9482 -2075.9995 -2075.9995 13294.751 -13294.751
|
|
1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6
|
|
Loop time of 0.405926 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6
|
|
1619 1856.5909 -2213.2905 -2213.2905 9362.9644 -9362.9644
|
|
Loop time of 0.092042 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6
|
|
1610 1872.5062 -2080.8936 -2080.8936 12857.235 -12857.235
|
|
1620 1894.1291 -2082.6822 -2082.6822 14225.45 -14225.45
|
|
1630 1905.1025 -2083.9149 -2083.9149 15128.568 -15128.568
|
|
1640 1843.7493 -2080.4943 -2080.4943 14687.965 -14687.965
|
|
1650 1847.0973 -2081.4043 -2081.4043 14022.852 -14022.852
|
|
1660 1911.7961 -2086.4601 -2086.4601 13335.97 -13335.97
|
|
1670 1816.5545 -2081.0829 -2081.0829 13288.229 -13288.229
|
|
1680 1691.8634 -2073.6944 -2073.6944 13739.446 -13739.446
|
|
1690 1820.9023 -2082.9567 -2082.9567 13286.961 -13286.961
|
|
1700 1830.8516 -2084.3979 -2084.3979 12591.506 -12591.506
|
|
Loop time of 0.407682 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1830.8516 -2084.3979 -2084.3979 12591.506 -12591.506
|
|
1718 1830.8516 -2213.2889 -2213.2889 9188.2547 -9188.2547
|
|
Loop time of 0.080869 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1830.8516 -2087.6647 -2087.6647 12647.034 -12647.034
|
|
1710 1781.7291 -2085.2355 -2085.2355 13342.158 -13342.158
|
|
1720 1753.6485 -2084.15 -2084.15 12521.031 -12521.031
|
|
1730 1789.4412 -2087.2263 -2087.2263 12016.078 -12016.078
|
|
1740 1777.2163 -2087.1133 -2087.1133 11759.495 -11759.495
|
|
1750 1728.4234 -2084.5329 -2084.5329 12153.344 -12153.344
|
|
1760 1759.0263 -2087.1012 -2087.1012 12283.283 -12283.283
|
|
1770 1794.1876 -2089.9477 -2089.9477 12397.928 -12397.928
|
|
1780 1684.6744 -2083.1766 -2083.1766 13026.967 -13026.967
|
|
1790 1787.6124 -2090.3399 -2090.3399 12227.435 -12227.435
|
|
1800 1785.4311 -2090.5309 -2090.5309 12127.971 -12127.971
|
|
Loop time of 0.403539 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1785.4311 -2090.5309 -2090.5309 12127.971 -12127.971
|
|
1818 1785.4311 -2213.2979 -2213.2979 8874.1326 -8874.1326
|
|
Loop time of 0.0777798 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1785.4311 -2086.3241 -2086.3241 14237.597 -14237.597
|
|
1810 1918.507 -2095.523 -2095.523 13666.937 -13666.937
|
|
1820 1724.6412 -2083.2182 -2083.2182 14011.6 -14011.6
|
|
1830 1798.6383 -2088.5457 -2088.5457 13059.581 -13059.581
|
|
1840 1818.6155 -2090.3328 -2090.3328 11731.7 -11731.7
|
|
1850 1527.4515 -2071.4928 -2071.4928 11697.062 -11697.062
|
|
1860 1647.2859 -2079.5226 -2079.5226 11334.81 -11334.81
|
|
1870 1823.0832 -2091.0629 -2091.0629 11366.978 -11366.978
|
|
1880 1667.7445 -2080.7094 -2080.7094 13478.364 -13478.364
|
|
1890 1736.1891 -2085.0097 -2085.0097 14321.25 -14321.25
|
|
1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239
|
|
Loop time of 0.404675 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239
|
|
1915 2002.185 -2213.2292 -2213.2292 10360.023 -10360.023
|
|
Loop time of 0.0607271 on 1 procs for 15 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239
|
|
1910 1788.8275 -2084.0536 -2084.0536 12265.481 -12265.481
|
|
1920 1787.8258 -2083.0286 -2083.0286 12116.717 -12116.717
|
|
1930 1737.9359 -2078.6988 -2078.6988 11353.359 -11353.359
|
|
1940 1784.2854 -2077.3907 -2077.3907 11984.047 -11984.047
|
|
1950 1762.2976 -2074.6032 -2074.6032 11533.666 -11533.666
|
|
1960 1843.1628 -2077.1232 -2077.1232 11898.025 -11898.025
|
|
1970 1876.6206 -2081.8932 -2081.8932 11427.224 -11427.224
|
|
1980 1733.4297 -2077.2501 -2077.2501 11450.967 -11450.967
|
|
1990 1833.6341 -2079.1971 -2079.1971 11725.605 -11725.605
|
|
2000 1709.1932 -2072.9342 -2072.9342 10821.172 -10821.172
|
|
Loop time of 0.408754 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1709.1932 -2072.9342 -2072.9342 10821.172 -10821.172
|
|
1910 1806.446 -2078.9958 -2078.9958 10817.607 -10817.607
|
|
1920 1903.1662 -2084.9998 -2084.9998 11187.52 -11187.52
|
|
1930 1815.466 -2078.929 -2078.929 12306.709 -12306.709
|
|
1940 1846.9897 -2080.7847 -2080.7847 12435.927 -12435.927
|
|
1950 1849.6235 -2080.7759 -2080.7759 13228.482 -13228.482
|
|
1960 1835.9275 -2079.747 -2079.747 14091.162 -14091.162
|
|
1970 1928.3128 -2085.7926 -2085.7926 13599.09 -13599.09
|
|
1980 1894.2673 -2083.6543 -2083.6543 12405.33 -12405.33
|
|
1990 1742.6618 -2073.8472 -2073.8472 12518.714 -12518.714
|
|
2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185
|
|
Loop time of 0.409867 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185
|
|
2018 1849.9788 -2213.3121 -2213.3121 9316.5096 -9316.5096
|
|
Loop time of 0.081013 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185
|
|
2010 1879.9916 -2083.3422 -2083.3422 12343.403 -12343.403
|
|
2020 1763.0383 -2075.9488 -2075.9488 12909.373 -12909.373
|
|
2030 1812.0591 -2079.4896 -2079.4896 12980.784 -12980.784
|
|
2040 1915.5724 -2086.684 -2086.684 12792.194 -12792.194
|
|
2050 1813.8598 -2080.4575 -2080.4575 13629.345 -13629.345
|
|
2060 1786.939 -2079.1974 -2079.1974 13775.147 -13775.147
|
|
2070 1840.8911 -2083.2839 -2083.2839 13067.981 -13067.981
|
|
2080 1820.7692 -2082.5412 -2082.5412 11627.112 -11627.112
|
|
2090 1768.3414 -2079.6773 -2079.6773 11394.217 -11394.217
|
|
2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174
|
|
Loop time of 0.410635 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174
|
|
2118 1809.2469 -2213.267 -2213.267 9042.6736 -9042.6736
|
|
Loop time of 0.0747659 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174
|
|
2110 1778.8009 -2081.5436 -2081.5436 12115.814 -12115.814
|
|
2120 1753.2121 -2080.4046 -2080.4046 11687.8 -11687.8
|
|
2130 1816.5924 -2085.1105 -2085.1105 12184.268 -12184.268
|
|
2140 1803.7233 -2084.8061 -2084.8061 12645.687 -12645.687
|
|
2150 1739.7511 -2081.1103 -2081.1103 12897.726 -12897.726
|
|
2160 1799.2515 -2085.5158 -2085.5158 12342.394 -12342.394
|
|
2170 1809.5854 -2086.6867 -2086.6867 12079.69 -12079.69
|
|
2180 1732.9309 -2082.1018 -2082.1018 12739.154 -12739.154
|
|
2190 1784.3142 -2085.9061 -2085.9061 12725.543 -12725.543
|
|
2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566
|
|
Loop time of 0.406492 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566
|
|
2216 1851.3105 -2213.2546 -2213.2546 9356.824 -9356.824
|
|
Loop time of 0.065825 on 1 procs for 16 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566
|
|
2210 1728.4848 -2086.4483 -2086.4483 12763.127 -12763.127
|
|
2220 1869.2268 -2091.4617 -2091.4617 12345.509 -12345.509
|
|
2230 1748.5328 -2088.5167 -2088.5167 12331.154 -12331.154
|
|
2240 1828.4798 -2090.877 -2090.877 11944.504 -11944.504
|
|
2250 1671.249 -2082.8299 -2082.8299 11981.936 -11981.936
|
|
2260 1803.8541 -2083.5098 -2083.5098 11825.621 -11825.621
|
|
2270 1783.8565 -2082.87 -2082.87 12321.579 -12321.579
|
|
2280 1802.6142 -2083.478 -2083.478 12892.956 -12892.956
|
|
2290 1873.6274 -2088.8319 -2088.8319 12640.162 -12640.162
|
|
2300 1748.1477 -2085.9312 -2085.9312 12182.08 -12182.08
|
|
Loop time of 0.406777 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 1748.1477 -2085.9312 -2085.9312 12182.08 -12182.08
|
|
2210 1737.1223 -2085.6717 -2085.6717 12674.818 -12674.818
|
|
2220 1780.721 -2088.9818 -2088.9818 12059.005 -12059.005
|
|
2230 1683.4804 -2082.9481 -2082.9481 11521.791 -11521.791
|
|
2240 1683.4871 -2083.2141 -2083.2141 11645.317 -11645.317
|
|
2250 1766.0609 -2088.8134 -2088.8134 11873.583 -11873.583
|
|
2260 1760.5802 -2088.5494 -2088.5494 12045.37 -12045.37
|
|
2270 1750.6376 -2087.9506 -2087.9506 12278.48 -12278.48
|
|
2280 1764.7771 -2088.883 -2088.883 12338.109 -12338.109
|
|
2290 1775.2688 -2089.5286 -2089.5286 12711.119 -12711.119
|
|
2300 1744.4431 -2087.3965 -2087.3965 12137.524 -12137.524
|
|
Loop time of 0.408874 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 1744.4431 -2087.3965 -2087.3965 12137.524 -12137.524
|
|
2318 1744.4431 -2213.2926 -2213.2926 8591.6382 -8591.6382
|
|
Loop time of 0.082566 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 1744.4431 -2088.3257 -2088.3257 12585.86 -12585.86
|
|
2310 1671.1466 -2083.2878 -2083.2878 13129.826 -13129.826
|
|
2320 1823.166 -2092.9509 -2092.9509 12802.838 -12802.838
|
|
2330 1864.4223 -2095.2301 -2095.2301 13029.361 -13029.361
|
|
2340 1735.1868 -2086.2632 -2086.2632 12646.158 -12646.158
|
|
2350 1761.5574 -2087.4854 -2087.4854 11133.801 -11133.801
|
|
2360 1635.2722 -2078.4643 -2078.4643 11199.557 -11199.557
|
|
2370 1602.7307 -2075.3996 -2075.3996 11325.477 -11325.477
|
|
2380 1792.2259 -2086.6129 -2086.6129 11066.178 -11066.178
|
|
2390 1779.6059 -2084.255 -2084.255 12155.297 -12155.297
|
|
2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07
|
|
Loop time of 0.405474 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07
|
|
2416 1807.024 -2213.2643 -2213.2643 9025.9846 -9025.9846
|
|
Loop time of 0.0604129 on 1 procs for 16 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07
|
|
2410 1789.2623 -2081.0159 -2081.0159 13216.137 -13216.137
|
|
2420 1868.1832 -2084.1484 -2084.1484 13674.14 -13674.14
|
|
2430 1815.8238 -2084.0504 -2084.0504 13193.686 -13193.686
|
|
2440 1761.6489 -2080.5612 -2080.5612 12620.462 -12620.462
|
|
2450 1942.764 -2089.1534 -2089.1534 12560.444 -12560.444
|
|
2460 1761.4968 -2085.9894 -2085.9894 12044.253 -12044.253
|
|
2470 1832.5793 -2087.6087 -2087.6087 13042.599 -13042.599
|
|
2480 1719.2467 -2081.8214 -2081.8214 12359.123 -12359.123
|
|
2490 1854.8455 -2084.9927 -2084.9927 13001.039 -13001.039
|
|
2500 1754.8221 -2081.6196 -2081.6196 13354.565 -13354.565
|
|
Loop time of 0.39944 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 1754.8221 -2081.6196 -2081.6196 13354.565 -13354.565
|
|
2410 1847.5489 -2087.3573 -2087.3573 13279.43 -13279.43
|
|
2420 1857.0687 -2087.6534 -2087.6534 13007.397 -13007.397
|
|
2430 1829.3543 -2085.5876 -2085.5876 13129.892 -13129.892
|
|
2440 1857.1726 -2087.2604 -2087.2604 13005.421 -13005.421
|
|
2450 1732.2638 -2078.9022 -2078.9022 12655.025 -12655.025
|
|
2460 1672.8241 -2074.8001 -2074.8001 12792.342 -12792.342
|
|
2470 1813.545 -2083.7757 -2083.7757 12397.761 -12397.761
|
|
2480 1843.7288 -2085.4348 -2085.4348 12918.842 -12918.842
|
|
2490 1753.2569 -2079.1765 -2079.1765 13719.969 -13719.969
|
|
2500 1814.6389 -2082.9091 -2082.9091 13082.817 -13082.817
|
|
Loop time of 0.403145 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 1814.6389 -2082.9091 -2082.9091 13082.817 -13082.817
|
|
2517 1814.6389 -2213.2724 -2213.2724 9077.1094 -9077.1094
|
|
Loop time of 0.0749681 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 1814.6389 -2085.5282 -2085.5282 13473.748 -13473.748
|
|
2510 1830.6878 -2086.254 -2086.254 13514.766 -13514.766
|
|
2520 1820.4168 -2085.2604 -2085.2604 13774.977 -13774.977
|
|
2530 1819.7357 -2084.9269 -2084.9269 13791.306 -13791.306
|
|
2540 1822.2331 -2084.8254 -2084.8254 13511.1 -13511.1
|
|
2550 1737.9592 -2078.9962 -2078.9962 13035.17 -13035.17
|
|
2560 1747.9559 -2079.3214 -2079.3214 12366.667 -12366.667
|
|
2570 1814.8736 -2083.3028 -2083.3028 12567.454 -12567.454
|
|
2580 1812.6737 -2082.6848 -2082.6848 13509.323 -13509.323
|
|
2590 1824.1355 -2082.9605 -2082.9605 13579.715 -13579.715
|
|
2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499
|
|
Loop time of 0.409016 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499
|
|
2617 1808.8179 -2213.2777 -2213.2777 9035.0068 -9035.0068
|
|
Loop time of 0.0756919 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499
|
|
2610 1778.9399 -2080.2036 -2080.2036 13525.725 -13525.725
|
|
2620 1769.8298 -2077.5881 -2077.5881 12710.991 -12710.991
|
|
2630 1909.9948 -2084.1402 -2084.1402 13185.774 -13185.774
|
|
2640 1812.6099 -2084.2544 -2084.2544 12323.026 -12323.026
|
|
2650 1847.6152 -2086.6168 -2086.6168 12401.635 -12401.635
|
|
2660 1774.4533 -2084.097 -2084.097 12007.426 -12007.426
|
|
2670 1880.7444 -2088.4628 -2088.4628 12742.628 -12742.628
|
|
2680 1789.6064 -2086.7865 -2086.7865 12405.705 -12405.705
|
|
2690 1805.4657 -2086.0746 -2086.0746 13046.691 -13046.691
|
|
2700 1715.9361 -2079.3921 -2079.3921 13550.296 -13550.296
|
|
Loop time of 0.404266 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 1715.9361 -2079.3921 -2079.3921 13550.296 -13550.296
|
|
2610 1769.8826 -2081.7109 -2081.7109 13346.338 -13346.338
|
|
2620 1917.8144 -2090.1178 -2090.1178 13745.69 -13745.69
|
|
2630 1800.6371 -2081.1476 -2081.1476 15416.227 -15416.227
|
|
2640 1826.9321 -2081.8258 -2081.8258 14684.23 -14684.23
|
|
2650 1835.7532 -2081.4253 -2081.4253 13979.269 -13979.269
|
|
2660 1816.4976 -2079.3394 -2079.3394 14076.099 -14076.099
|
|
2670 1854.8835 -2081.1776 -2081.1776 15215.906 -15215.906
|
|
2680 1930.4826 -2085.6342 -2085.6342 15410.549 -15410.549
|
|
2690 1807.3276 -2077.1822 -2077.1822 15495.416 -15495.416
|
|
2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899
|
|
Loop time of 0.406336 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899
|
|
2717 1765.2476 -2213.3086 -2213.3086 8736.1326 -8736.1326
|
|
Loop time of 0.0730708 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899
|
|
2710 1932.7218 -2084.997 -2084.997 13902.489 -13902.489
|
|
2720 1822.4199 -2077.6323 -2077.6323 14483.587 -14483.587
|
|
2730 1800.5942 -2076.1722 -2076.1722 14278.621 -14278.621
|
|
2740 1918.5585 -2083.9722 -2083.9722 13671.108 -13671.108
|
|
2750 1810.9326 -2076.9785 -2076.9785 14527.675 -14527.675
|
|
2760 1827.8625 -2078.2331 -2078.2331 14562.523 -14562.523
|
|
2770 1936.0711 -2085.565 -2085.565 14897.342 -14897.342
|
|
2780 1875.7442 -2081.9066 -2081.9066 15317.97 -15317.97
|
|
2790 1807.583 -2077.789 -2077.789 15199.853 -15199.853
|
|
2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669
|
|
Loop time of 0.404737 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669
|
|
2816 1918.0402 -2213.2806 -2213.2806 9786.7754 -9786.7754
|
|
Loop time of 0.0667641 on 1 procs for 16 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669
|
|
2810 1884.6142 -2083.8092 -2083.8092 13921.428 -13921.428
|
|
2820 1715.3054 -2073.1756 -2073.1756 14773.37 -14773.37
|
|
2830 1798.7229 -2079.1189 -2079.1189 14194.791 -14194.791
|
|
2840 1861.2736 -2083.6681 -2083.6681 13581.117 -13581.117
|
|
2850 1788.1708 -2079.2967 -2079.2967 14366.864 -14366.864
|
|
2860 1802.9411 -2080.6891 -2080.6891 15197.867 -15197.867
|
|
2870 1897.2584 -2087.3478 -2087.3478 14694.389 -14694.389
|
|
2880 1837.217 -2083.9084 -2083.9084 15138.466 -15138.466
|
|
2890 1746.8234 -2078.4519 -2078.4519 16095.128 -16095.128
|
|
2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757
|
|
Loop time of 0.408428 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757
|
|
2918 1840.4892 -2213.2962 -2213.2962 9251.7041 -9251.7041
|
|
Loop time of 0.074095 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757
|
|
2910 1845.6426 -2085.9186 -2085.9186 14719.474 -14719.474
|
|
2920 1788.0277 -2082.6226 -2082.6226 15135.698 -15135.698
|
|
2930 1813.3681 -2084.7672 -2084.7672 15223.094 -15223.094
|
|
2940 1854.5573 -2087.976 -2087.976 14902.44 -14902.44
|
|
2950 1793.0896 -2084.4254 -2084.4254 15276.721 -15276.721
|
|
2960 1801.5081 -2085.4707 -2085.4707 14369.243 -14369.243
|
|
2970 1737.2525 -2081.6733 -2081.6733 13137.903 -13137.903
|
|
2980 1667.5915 -2077.4002 -2077.4002 13540.818 -13540.818
|
|
2990 1731.5672 -2081.7775 -2081.7775 14579.571 -14579.571
|
|
3000 1848.771 -2089.5988 -2089.5988 14254.75 -14254.75
|
|
Loop time of 0.40837 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.34912 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 1848.771 -2089.5988 -2089.5988 14254.75 -14254.75
|
|
3017 1848.771 -2213.2902 -2213.2902 9311.2757 -9311.2757
|
|
Loop time of 0.074677 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.66248 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 1848.771 -2080.3808 -2080.3808 14030.45 -14030.45
|
|
Loop time of 13.0574 on 1 procs for 17 steps with 511 atoms
|
|
|
|
PRD stats:
|
|
Dephase time (%) = 2.83022 (21.6753)
|
|
Dynamics time (%) = 8.12443 (62.221)
|
|
Quench time (%) = 1.5123 (11.5819)
|
|
Other time (%) = 0.297621 (2.27933)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1017 ave 1017 max 1017 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 13428 ave 13428 max 13428 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 13428
|
|
Ave neighs/atom = 26.2779
|
|
Neighbor list builds = 95
|
|
Dangerous builds = 0
|