forked from lijiext/lammps
709 lines
42 KiB
Groff
709 lines
42 KiB
Groff
LAMMPS (15 Jan 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 $t $t 0.1
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fix 1 all nvt 1800 $t 0.1
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fix 1 all nvt 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 = 1.67119 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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20 590.09913 -2131.1531 0 -2092.2521 12113.963
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30 1033.0127 -2159.2522 0 -2091.1533 6860.4302
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40 724.79391 -2137.2804 0 -2089.5001 5999.6994
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50 489.56136 -2120.8066 0 -2088.5334 6402.8763
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60 958.83906 -2150.7435 0 -2087.5342 5673.9885
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70 902.28624 -2145.9249 0 -2086.4438 8155.0307
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80 786.74302 -2137.6131 0 -2085.7489 11166.118
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90 1220.4944 -2165.5516 0 -2085.0934 11051.812
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100 1049.0581 -2153.5727 0 -2084.4159 11655.019
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110 812.76883 -2137.4955 0 -2083.9156 11493.155
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120 1077.5134 -2154.4444 0 -2083.4118 9262.416
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130 952.44911 -2145.6185 0 -2082.8305 9249.3667
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140 775.50812 -2133.4646 0 -2082.341 10142.823
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150 1125.8457 -2156.0617 0 -2081.843 8870.345
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160 1018.4386 -2148.4075 0 -2081.2693 9115.9973
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170 737.50683 -2129.4222 0 -2080.8037 10346.825
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180 1036.3469 -2148.6694 0 -2080.3506 9509.4469
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190 1113.8353 -2153.223 0 -2079.796 9219.9928
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200 842.24484 -2134.831 0 -2079.3079 10216.312
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210 1007.8174 -2145.3132 0 -2078.8751 9470.2249
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220 1116.9621 -2151.9951 0 -2078.362 8937.5115
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230 943.57747 -2140.0845 0 -2077.8814 9533.2436
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240 1061.1989 -2147.3991 0 -2077.442 8640.1615
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250 1134.9069 -2151.7846 0 -2076.9685 7470.5651
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260 881.6017 -2134.6307 0 -2076.5131 7713.1567
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270 917.87994 -2136.6081 0 -2076.099 7594.1233
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280 1134.9564 -2150.4455 0 -2075.6262 6546.6833
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290 1026.3167 -2142.8053 0 -2075.1477 6881.9407
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300 944.83879 -2137.0091 0 -2074.7228 7014.1062
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310 1058.5066 -2144.067 0 -2074.2874 6085.4293
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320 1011.6355 -2140.517 0 -2073.8273 6565.6081
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330 974.20237 -2137.6147 0 -2073.3927 7465.353
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340 1105.68 -2145.8452 0 -2072.9558 7515.4765
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350 1091.9445 -2144.4929 0 -2072.509 7872.4918
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360 973.83376 -2136.2821 0 -2072.0844 8650.2472
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370 1082.9596 -2143.0606 0 -2071.669 8621.5034
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380 1157.9999 -2147.5627 0 -2071.2243 8323.5185
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390 1108.8423 -2143.9032 0 -2070.8054 8241.0198
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400 1065.7314 -2140.6582 0 -2070.4024 6976.958
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410 1002.2167 -2136.0663 0 -2069.9975 5764.672
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420 896.70733 -2128.7006 0 -2069.5873 5224.7671
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430 903.86559 -2128.7572 0 -2069.1719 5337.8117
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440 1060.6237 -2138.6552 0 -2068.736 6234.4218
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450 1083.9965 -2139.7419 0 -2068.2819 8108.0862
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460 1141.1208 -2143.0867 0 -2067.861 9475.8904
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470 1257.9232 -2150.3837 0 -2067.458 10087.527
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480 1169.9266 -2144.1903 0 -2067.0657 10366.868
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490 1115.7569 -2140.2485 0 -2066.6948 9448.5003
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500 1143.7038 -2141.7054 0 -2066.3094 7827.1534
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510 1055.8427 -2135.5213 0 -2065.9174 7033.1104
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520 941.16538 -2127.5613 0 -2065.5171 7416.3974
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530 1103.3404 -2137.8517 0 -2065.1166 7301.607
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540 1147.1319 -2140.3078 0 -2064.6858 7754.8935
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550 1016.1879 -2131.2686 0 -2064.2788 8412.5199
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560 1091.4809 -2135.8396 0 -2063.8863 7716.8956
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570 1182.7873 -2141.4497 0 -2063.4772 7163.8969
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580 1051.5808 -2132.3961 0 -2063.0731 7196.303
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590 1043.7375 -2131.4941 0 -2062.6881 7280.7432
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600 1170.3062 -2139.4358 0 -2062.286 7574.5836
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610 1103.4314 -2134.6159 0 -2061.8748 8194.456
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620 1103.1773 -2134.2113 0 -2061.4869 8410.2541
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630 1196.2077 -2139.9546 0 -2061.0974 8474.1447
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640 1119.2107 -2134.4813 0 -2060.7 9036.5989
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650 1113.1088 -2133.6991 0 -2060.32 8809.5911
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660 1205.3406 -2139.3942 0 -2059.9349 8141.5129
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670 1111.0326 -2132.7853 0 -2059.543 8284.4085
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680 1063.0327 -2129.2373 0 -2059.1593 8891.8307
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690 1235.8831 -2140.2437 0 -2058.771 9010.6431
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700 1225.935 -2139.1932 0 -2058.3763 9230.453
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710 1113.4419 -2131.4084 0 -2058.0073 9276.0392
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720 1152.2677 -2133.597 0 -2057.6364 8791.3027
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730 1167.0774 -2134.1882 0 -2057.2514 8193.2118
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740 1071.0034 -2127.4646 0 -2056.8612 8101.8808
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750 1108.8092 -2129.5742 0 -2056.4786 7862.632
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760 1150.6385 -2131.9322 0 -2056.0791 8066.8845
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770 1115.3955 -2129.2101 0 -2055.6803 8509.7915
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780 1184.9667 -2133.4095 0 -2055.2933 8566.8251
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790 1244.4845 -2136.9458 0 -2054.906 8626.146
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800 1202.8808 -2133.8303 0 -2054.5332 8927.3039
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810 1189.7164 -2132.6005 0 -2054.1712 8941.0149
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820 1164.7827 -2130.5904 0 -2053.8049 9044.9503
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830 1079.9178 -2124.6084 0 -2053.4173 9155.878
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840 1217.0755 -2133.2703 0 -2053.0374 8748.1395
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850 1267.2263 -2136.1831 0 -2052.6442 8754.8485
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860 1191.498 -2130.8229 0 -2052.2762 9491.0002
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870 1211.11 -2131.7523 0 -2051.9127 9917.7381
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880 1270.6196 -2135.3119 0 -2051.5493 9454.4342
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890 1166.5689 -2128.0825 0 -2051.1792 8957.3007
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900 1134.2985 -2125.5918 0 -2050.8159 8391.7209
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910 1184.6595 -2128.5311 0 -2050.4352 7959.5096
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920 1125.8523 -2124.2602 0 -2050.041 8291.6609
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930 1163.6727 -2126.3701 0 -2049.6577 8555.4499
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940 1239.9357 -2131.0045 0 -2049.2646 8671.6106
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950 1238.5946 -2130.5373 0 -2048.8859 9148.5125
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960 1229.0254 -2129.5397 0 -2048.5191 9546.0265
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970 1235.3379 -2129.5934 0 -2048.1567 9202.8923
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980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
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990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
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1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
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Loop time of 8.41674 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 8.18279 (97.2205)
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Neigh time (%) = 0.0729246 (0.866424)
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Comm time (%) = 0.0278513 (0.330904)
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Outpt time (%) = 0.00137186 (0.0162992)
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Other time (%) = 0.131798 (1.56591)
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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: 13828 ave 13828 max 13828 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 13828
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Ave neighs/atom = 27.0607
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Neighbor list builds = 36
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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 = 3.38781 Mbytes
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Step Temp PotEng pe Press press
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1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
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1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
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1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
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Loop time of 0.149623 on 1 procs for 16 steps with 511 atoms
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Memory usage per processor = 3.23522 Mbytes
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Step Temp PotEng pe Press press
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1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
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1010 1551.2855 -2117.9099 -2117.9099 12546.672 -12546.672
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1020 1665.3166 -2108.8895 -2108.8895 13772.765 -13772.765
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1030 1840.6061 -2111.5256 -2111.5256 15068.816 -15068.816
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1040 1731.2115 -2106.9828 -2106.9828 14894.323 -14894.323
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1050 1769.4879 -2104.9651 -2104.9651 15665.195 -15665.195
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1060 1702.0572 -2098.4743 -2098.4743 16064.27 -16064.27
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1070 1788.9413 -2097.721 -2097.721 16752.035 -16752.035
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1080 1781.4124 -2096.4767 -2096.4767 15516.127 -15516.127
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1090 1786.8296 -2095.597 -2095.597 14705.583 -14705.583
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1100 1706.3259 -2089.3909 -2089.3909 14474.69 -14474.69
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Loop time of 0.836548 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.23522 Mbytes
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Step Temp PotEng pe Press press
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1000 1706.3259 -2089.3909 -2089.3909 14474.69 -14474.69
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1010 1718.1047 -2090.1016 -2090.1016 13410.786 -13410.786
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1020 1761.8751 -2092.9213 -2092.9213 12872.48 -12872.48
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1030 1691.0359 -2088.1898 -2088.1898 13435.931 -13435.931
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1040 1645.4908 -2085.0808 -2085.0808 13867.035 -13867.035
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1050 1776.5264 -2093.6204 -2093.6204 12668.091 -12668.091
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1060 1747.6565 -2091.648 -2091.648 13353.363 -13353.363
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1070 1660.8475 -2085.855 -2085.855 13428.695 -13428.695
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1080 1694.828 -2087.9862 -2087.9862 13133.99 -13133.99
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1090 1775.4253 -2093.212 -2093.212 12814.675 -12814.675
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1100 1671.8616 -2086.3029 -2086.3029 13610.698 -13610.698
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Loop time of 0.861719 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.92186 Mbytes
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Step Temp PotEng pe Press press
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1100 1671.8616 -2086.3029 -2086.3029 13610.698 -13610.698
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1110 1671.8616 -2212.6382 -2212.6382 8032.5831 -8032.5831
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1116 1671.8616 -2213.2762 -2213.2762 8092.734 -8092.734
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Loop time of 0.162837 on 1 procs for 16 steps with 511 atoms
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Memory usage per processor = 3.23522 Mbytes
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Step Temp PotEng pe Press press
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1100 1671.8616 -2088.7287 -2088.7287 13195.311 -13195.311
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1110 1714.6411 -2091.464 -2091.464 12527.512 -12527.512
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1120 1667.9881 -2088.2828 -2088.2828 13012.364 -13012.364
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1130 1651.2917 -2087.057 -2087.057 13310.41 -13310.41
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1140 1695.339 -2089.8245 -2089.8245 12854.411 -12854.411
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1150 1689.655 -2089.3232 -2089.3232 12904.135 -12904.135
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1160 1683.1136 -2088.771 -2088.771 13693.677 -13693.677
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1170 1711.9551 -2090.5471 -2090.5471 14211.326 -14211.326
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1180 1759.7712 -2093.611 -2093.611 14127.767 -14127.767
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1190 1709.3447 -2090.1929 -2090.1929 14806.283 -14806.283
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1200 1812.1996 -2096.9141 -2096.9141 14257.721 -14257.721
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Loop time of 0.916754 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.92186 Mbytes
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Step Temp PotEng pe Press press
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1200 1812.1996 -2096.9141 -2096.9141 14257.721 -14257.721
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1210 1812.1996 -2212.76 -2212.76 9029.5726 -9029.5726
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1217 1812.1996 -2213.3112 -2213.3112 9059.5958 -9059.5958
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Loop time of 0.162911 on 1 procs for 17 steps with 511 atoms
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Memory usage per processor = 3.23522 Mbytes
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Step Temp PotEng pe Press press
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1200 1812.1996 -2093.1442 -2093.1442 14062.195 -14062.195
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1210 1949.2068 -2102.223 -2102.223 13354.135 -13354.135
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1220 1570.2386 -2077.2617 -2077.2617 14591.925 -14591.925
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1230 1648.3453 -2082.3087 -2082.3087 13183.94 -13183.94
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1240 1849.8195 -2095.4882 -2095.4882 10672.219 -10672.219
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1250 1501.89 -2072.4466 -2072.4466 10774.304 -10774.304
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1260 1510.5253 -2072.8115 -2072.8115 11444.738 -11444.738
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1270 1877.2702 -2096.7798 -2096.7798 11044.592 -11044.592
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1280 1700.6244 -2085.0169 -2085.0169 14019.144 -14019.144
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1290 1703.9066 -2085.1262 -2085.1262 16626.683 -16626.683
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1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05
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Loop time of 0.899024 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.92186 Mbytes
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Step Temp PotEng pe Press press
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1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05
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1310 2115.7452 -2212.785 -2212.785 11109.54 -11109.54
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1317 2115.7452 -2213.3156 -2213.3156 11145.69 -11145.69
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Loop time of 0.21036 on 1 procs for 17 steps with 511 atoms
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Memory usage per processor = 3.23522 Mbytes
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Step Temp PotEng pe Press press
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1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05
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1310 1838.8787 -2092.4652 -2092.4652 14684.936 -14684.936
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1320 1787.7687 -2091.7011 -2091.7011 14553.105 -14553.105
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1330 1843.2761 -2094.5936 -2094.5936 14190.824 -14190.824
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1340 1744.4737 -2090.9418 -2090.9418 14371.085 -14371.085
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1350 1831.2387 -2093.0039 -2093.0039 14782.936 -14782.936
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1360 1842.259 -2095.8141 -2095.8141 14082.75 -14082.75
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1370 1701.8859 -2089.335 -2089.335 13213.421 -13213.421
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1380 1796.4924 -2089.0685 -2089.0685 13350.16 -13350.16
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1390 1819.7284 -2090.3619 -2090.3619 13694.599 -13694.599
|
|
1400 1810.0905 -2091.0357 -2091.0357 12532.715 -12532.715
|
|
Loop time of 0.964258 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1300 1810.0905 -2091.0357 -2091.0357 12532.715 -12532.715
|
|
1310 1779.1932 -2089.0059 -2089.0059 11332.896 -11332.896
|
|
1320 1710.0984 -2084.4257 -2084.4257 10540.708 -10540.708
|
|
1330 1658.7234 -2080.9541 -2080.9541 9974.4758 -9974.4758
|
|
1340 1663.5306 -2081.1229 -2081.1229 10808.934 -10808.934
|
|
1350 1735.6253 -2085.7168 -2085.7168 11319.547 -11319.547
|
|
1360 1726.7343 -2084.9955 -2084.9955 11615.836 -11615.836
|
|
1370 1704.0004 -2083.3705 -2083.3705 11503.878 -11503.878
|
|
1380 1746.5882 -2086.0546 -2086.0546 11192.62 -11192.62
|
|
1390 1798.2542 -2089.3634 -2089.3634 12189.133 -12189.133
|
|
1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302
|
|
Loop time of 1.00445 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302
|
|
1410 1780.889 -2212.2935 -2212.2935 8752.9576 -8752.9576
|
|
1417 1780.889 -2213.2682 -2213.2682 8844.1547 -8844.1547
|
|
Loop time of 0.186006 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302
|
|
1410 1763.8717 -2086.9948 -2086.9948 13065.537 -13065.537
|
|
1420 1826.7279 -2091.113 -2091.113 12557.3 -12557.3
|
|
1430 1753.0423 -2086.2366 -2086.2366 12628.789 -12628.789
|
|
1440 1716.9811 -2083.8104 -2083.8104 12041.614 -12041.614
|
|
1450 1774.6751 -2087.5422 -2087.5422 11290.522 -11290.522
|
|
1460 1722.7016 -2084.0322 -2084.0322 11875.785 -11875.785
|
|
1470 1694.016 -2082.043 -2082.043 12030.531 -12030.531
|
|
1480 1710.2403 -2082.9692 -2082.9692 12215.477 -12215.477
|
|
1490 1811.728 -2089.5327 -2089.5327 11865.161 -11865.161
|
|
1500 1790.8776 -2088.0855 -2088.0855 12032.121 -12032.121
|
|
Loop time of 0.94345 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1790.8776 -2088.0855 -2088.0855 12032.121 -12032.121
|
|
1510 1790.8776 -2212.5037 -2212.5037 8853.3168 -8853.3168
|
|
1519 1790.8776 -2213.3033 -2213.3033 8911.117 -8911.117
|
|
Loop time of 0.18633 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1790.8776 -2093.2259 -2093.2259 12243.893 -12243.893
|
|
1510 1696.1353 -2086.9252 -2086.9252 11733.266 -11733.266
|
|
1520 1684.9884 -2086.0777 -2086.0777 11832.58 -11832.58
|
|
1530 1752.9913 -2090.4153 -2090.4153 11677.906 -11677.906
|
|
1540 1736.3514 -2089.1924 -2089.1924 10345.901 -10345.901
|
|
1550 1619.9489 -2081.3762 -2081.3762 10289.047 -10289.047
|
|
1560 1645.5236 -2082.8518 -2082.8518 9976.2929 -9976.2929
|
|
1570 1732.1448 -2088.3314 -2088.3314 9436.1194 -9436.1194
|
|
1580 1658.8984 -2083.2783 -2083.2783 10707.107 -10707.107
|
|
1590 1696.2313 -2085.523 -2085.523 11934.184 -11934.184
|
|
1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75
|
|
Loop time of 0.945615 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75
|
|
1610 1759.0568 -2212.1107 -2212.1107 8645.8852 -8645.8852
|
|
1620 1759.0568 -2213.2686 -2213.2686 8690.0731 -8690.0731
|
|
Loop time of 0.209491 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75
|
|
1610 1832.6949 -2084.4961 -2084.4961 15037.527 -15037.527
|
|
1620 1758.2986 -2081.6797 -2081.6797 14034.624 -14034.624
|
|
1630 1836.884 -2084.0847 -2084.0847 13882.914 -13882.914
|
|
1640 1717.177 -2078.5924 -2078.5924 14891.055 -14891.055
|
|
1650 1815.9129 -2079.6003 -2079.6003 14957.581 -14957.581
|
|
1660 1856.8861 -2083.35 -2083.35 14873.271 -14873.271
|
|
1670 1869.73 -2087.98 -2087.98 14181.272 -14181.272
|
|
1680 1762.892 -2085.5617 -2085.5617 13314.825 -13314.825
|
|
1690 1751.8969 -2082.3664 -2082.3664 14373.972 -14373.972
|
|
1700 1793.9945 -2081.9412 -2081.9412 13890.812 -13890.812
|
|
Loop time of 0.935524 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1793.9945 -2081.9412 -2081.9412 13890.812 -13890.812
|
|
1610 1816.5531 -2083.4118 -2083.4118 13070.692 -13070.692
|
|
1620 1770.7934 -2080.3843 -2080.3843 12933.718 -12933.718
|
|
1630 1787.1107 -2081.4342 -2081.4342 12996.65 -12996.65
|
|
1640 1817.9861 -2083.4521 -2083.4521 13224.165 -13224.165
|
|
1650 1768.8444 -2080.1886 -2080.1886 14027.694 -14027.694
|
|
1660 1846.802 -2085.3191 -2085.3191 13054.104 -13054.104
|
|
1670 1818.5801 -2083.4824 -2083.4824 12761.367 -12761.367
|
|
1680 1747.3118 -2078.8008 -2078.8008 12743.745 -12743.745
|
|
1690 1799.42 -2082.2212 -2082.2212 12733.565 -12733.565
|
|
1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945
|
|
Loop time of 0.912341 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945
|
|
1710 1829.0663 -2212.6518 -2212.6518 9107.8041 -9107.8041
|
|
1717 1829.0663 -2213.3036 -2213.3036 9175.3 -9175.3
|
|
Loop time of 0.16874 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945
|
|
1710 1779.5524 -2080.8994 -2080.8994 14128.185 -14128.185
|
|
1720 1827.7823 -2084.0764 -2084.0764 14610.742 -14610.742
|
|
1730 1888.0371 -2088.0924 -2088.0924 14596.967 -14596.967
|
|
1740 1796.6692 -2082.1525 -2082.1525 15178.036 -15178.036
|
|
1750 1822.4967 -2083.9417 -2083.9417 13945.827 -13945.827
|
|
1760 1829.4949 -2084.4776 -2084.4776 12874.04 -12874.04
|
|
1770 1814.8754 -2083.6 -2083.6 12614.285 -12614.285
|
|
1780 1765.9084 -2080.4333 -2080.4333 13078.099 -13078.099
|
|
1790 1789.7561 -2082.0285 -2082.0285 14554.229 -14554.229
|
|
1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939
|
|
Loop time of 0.932086 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939
|
|
1810 1829.1775 -2212.3837 -2212.3837 9102.0595 -9102.0595
|
|
1819 1829.1775 -2213.3066 -2213.3066 9177.2688 -9177.2688
|
|
Loop time of 0.189774 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939
|
|
1810 1777.6043 -2081.256 -2081.256 12463.518 -12463.518
|
|
1820 1752.5175 -2079.5914 -2079.5914 12261.057 -12261.057
|
|
1830 1822.6684 -2084.1824 -2084.1824 12800.802 -12800.802
|
|
1840 1818.7615 -2083.9013 -2083.9013 14246.534 -14246.534
|
|
1850 1819.5415 -2083.9648 -2083.9648 14737.968 -14737.968
|
|
1860 1846.0354 -2085.7448 -2085.7448 13876.282 -13876.282
|
|
1870 1836.188 -2085.1821 -2085.1821 13451.13 -13451.13
|
|
1880 1740.2796 -2078.9273 -2078.9273 13479.681 -13479.681
|
|
1890 1822.1093 -2084.357 -2084.357 12947.829 -12947.829
|
|
1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582
|
|
Loop time of 0.940295 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582
|
|
1910 1839.3254 -2212.5066 -2212.5066 9226.4443 -9226.4443
|
|
1920 1839.3254 -2213.3139 -2213.3139 9246.9668 -9246.9668
|
|
Loop time of 0.25582 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582
|
|
1910 1760.5454 -2080.3881 -2080.3881 13962.901 -13962.901
|
|
1920 1766.8442 -2080.8185 -2080.8185 13558.424 -13558.424
|
|
1930 1812.0377 -2083.78 -2083.78 14118.942 -14118.942
|
|
1940 1782.0631 -2081.7843 -2081.7843 14045.251 -14045.251
|
|
1950 1795.5227 -2082.6404 -2082.6404 13504.019 -13504.019
|
|
1960 1851.5714 -2086.3229 -2086.3229 12292.182 -12292.182
|
|
1970 1769.9723 -2080.9597 -2080.9597 12751.544 -12751.544
|
|
1980 1751.4323 -2079.7264 -2079.7264 13959.012 -13959.012
|
|
1990 1852.2652 -2086.3356 -2086.3356 14510.278 -14510.278
|
|
2000 1848.057 -2086.0639 -2086.0639 14799.833 -14799.833
|
|
Loop time of 0.919041 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 1848.057 -2086.0639 -2086.0639 14799.833 -14799.833
|
|
2010 1848.057 -2212.5692 -2212.5692 9241.8134 -9241.8134
|
|
2020 1848.057 -2213.3181 -2213.3181 9311.1322 -9311.1322
|
|
Loop time of 0.212313 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 1848.057 -2082.3657 -2082.3657 14182.615 -14182.615
|
|
2010 1850.2978 -2082.5939 -2082.5939 13998.468 -13998.468
|
|
2020 1821.926 -2080.85 -2080.85 14517.059 -14517.059
|
|
2030 1861.0699 -2083.5936 -2083.5936 13976.878 -13976.878
|
|
2040 1856.7795 -2083.5295 -2083.5295 13644.33 -13644.33
|
|
2050 1777.6702 -2078.5657 -2078.5657 13475.682 -13475.682
|
|
2060 1744.0264 -2076.5487 -2076.5487 12488.433 -12488.433
|
|
2070 1794.1616 -2079.9962 -2079.9962 11607.652 -11607.652
|
|
2080 1806.1957 -2080.8953 -2080.8953 11574.441 -11574.441
|
|
2090 1849.1478 -2083.8567 -2083.8567 12488.614 -12488.614
|
|
2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871
|
|
Loop time of 0.912273 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871
|
|
2110 1840.3571 -2212.0031 -2212.0031 9154.4944 -9154.4944
|
|
2118 1840.3571 -2213.2497 -2213.2497 9248.4884 -9248.4884
|
|
Loop time of 0.181218 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871
|
|
2110 1826.6272 -2086.1289 -2086.1289 12675.078 -12675.078
|
|
2120 1674.4237 -2078.0255 -2078.0255 12593.454 -12593.454
|
|
2130 1839.9408 -2080.8007 -2080.8007 12862.402 -12862.402
|
|
2140 1789.9998 -2080.299 -2080.299 12522.261 -12522.261
|
|
2150 1839.1192 -2083.0369 -2083.0369 12821.222 -12821.222
|
|
2160 1783.041 -2082.1095 -2082.1095 12081.232 -12081.232
|
|
2170 1737.2092 -2078.1363 -2078.1363 12590.937 -12590.937
|
|
2180 1831.5754 -2080.3657 -2080.3657 13537.672 -13537.672
|
|
2190 1854.2487 -2084.1235 -2084.1235 12138.181 -12138.181
|
|
2200 1777.3351 -2082.8432 -2082.8432 11143.249 -11143.249
|
|
Loop time of 0.909687 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 1777.3351 -2082.8432 -2082.8432 11143.249 -11143.249
|
|
2110 1726.6282 -2079.6804 -2079.6804 10594.068 -10594.068
|
|
2120 1706.0828 -2078.4323 -2078.4323 10571.222 -10571.222
|
|
2130 1712 -2078.8043 -2078.8043 12055.244 -12055.244
|
|
2140 1814.289 -2085.4462 -2085.4462 12748.584 -12748.584
|
|
2150 1826.1281 -2086.0903 -2086.0903 13181.061 -13181.061
|
|
2160 1814.9836 -2085.2506 -2085.2506 13783.944 -13783.944
|
|
2170 1838.2797 -2086.6927 -2086.6927 13724.207 -13724.207
|
|
2180 1854.5521 -2087.7198 -2087.7198 13265.04 -13265.04
|
|
2190 1772.8999 -2082.3241 -2082.3241 12440.79 -12440.79
|
|
2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654
|
|
Loop time of 0.895891 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654
|
|
2210 1827.1037 -2212.2645 -2212.2645 9082.4653 -9082.4653
|
|
2218 1827.1037 -2213.2791 -2213.2791 9158.6844 -9158.6844
|
|
Loop time of 0.180382 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654
|
|
2210 1768.0961 -2082.0127 -2082.0127 10274.787 -10274.787
|
|
2220 1686.212 -2076.5726 -2076.5726 10340.001 -10340.001
|
|
2230 1721.4951 -2078.7205 -2078.7205 10357.036 -10357.036
|
|
2240 1774.2678 -2081.8701 -2081.8701 10634.515 -10634.515
|
|
2250 1759.3916 -2080.4241 -2080.4241 11863.998 -11863.998
|
|
2260 1811.09 -2083.2363 -2083.2363 12564.393 -12564.393
|
|
2270 1828.2714 -2083.6276 -2083.6276 13553.941 -13553.941
|
|
2280 1803.2934 -2081.1174 -2081.1174 13315.78 -13315.78
|
|
2290 1924.5845 -2088.1078 -2088.1078 13081.487 -13081.487
|
|
2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014
|
|
Loop time of 0.908005 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014
|
|
2310 1971.1015 -2212.5647 -2212.5647 10080.999 -10080.999
|
|
2316 1971.1015 -2213.2583 -2213.2583 10146.497 -10146.497
|
|
Loop time of 0.136956 on 1 procs for 16 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014
|
|
2310 1815.8108 -2078.8517 -2078.8517 13395.532 -13395.532
|
|
2320 1846.9778 -2079.9003 -2079.9003 12127.422 -12127.422
|
|
2330 1831.6993 -2077.7815 -2077.7815 11343.937 -11343.937
|
|
2340 1696.0458 -2067.6926 -2067.6926 11656.574 -11656.574
|
|
2350 1862.3559 -2077.3762 -2077.3762 13186.727 -13186.727
|
|
2360 1971.5479 -2083.1838 -2083.1838 14307.873 -14307.873
|
|
2370 1884.8486 -2076.2898 -2076.2898 15429.356 -15429.356
|
|
2380 1871.0418 -2074.4063 -2074.4063 15285.758 -15285.758
|
|
2390 1960.7663 -2079.4883 -2079.4883 14090.294 -14090.294
|
|
2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14
|
|
Loop time of 0.935571 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14
|
|
2410 1964.1471 -2212.1166 -2212.1166 10039.236 -10039.236
|
|
2419 1964.1471 -2213.3133 -2213.3133 10105.106 -10105.106
|
|
Loop time of 0.156697 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14
|
|
2410 1909.3798 -2075.1352 -2075.1352 13791.102 -13791.102
|
|
2420 1831.2853 -2069.8037 -2069.8037 12674.837 -12674.837
|
|
2430 1794.4447 -2067.2454 -2067.2454 12451.531 -12451.531
|
|
2440 1898.8492 -2074.027 -2074.027 11472.436 -11472.436
|
|
2450 1928.0971 -2075.9725 -2075.9725 11073.869 -11073.869
|
|
2460 1849.4431 -2070.9509 -2070.9509 12482.646 -12482.646
|
|
2470 1869.171 -2072.508 -2072.508 13374.914 -13374.914
|
|
2480 1936.5659 -2077.3349 -2077.3349 13422.971 -13422.971
|
|
2490 1874.4412 -2073.7744 -2073.7744 13080.429 -13080.429
|
|
2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135
|
|
Loop time of 0.977233 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135
|
|
2510 1878.5245 -2212.4007 -2212.4007 9458.468 -9458.468
|
|
2520 1878.5245 -2213.2968 -2213.2968 9515.2977 -9515.2977
|
|
Loop time of 0.178741 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135
|
|
2510 1908.1964 -2077.4687 -2077.4687 13171.138 -13171.138
|
|
2520 1891.8983 -2077.3703 -2077.3703 13025.79 -13025.79
|
|
2530 1805.9287 -2072.732 -2072.732 13052.754 -13052.754
|
|
2540 1907.4432 -2080.513 -2080.513 13350.903 -13350.903
|
|
2550 1903.3638 -2081.4497 -2081.4497 14026.866 -14026.866
|
|
2560 1866.7871 -2080.2682 -2080.2682 14324.539 -14324.539
|
|
2570 1912.2862 -2084.5412 -2084.5412 13517.093 -13517.093
|
|
2580 1823.4886 -2079.8938 -2079.8938 12939.26 -12939.26
|
|
2590 1820.8017 -2080.7976 -2080.7976 12196.4 -12196.4
|
|
2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615
|
|
Loop time of 0.986542 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615
|
|
2610 1815.0263 -2212.4191 -2212.4191 9003.0001 -9003.0001
|
|
2618 1815.0263 -2213.3107 -2213.3107 9082.2407 -9082.2407
|
|
Loop time of 0.150913 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615
|
|
2610 1812.4752 -2081.983 -2081.983 12506.037 -12506.037
|
|
2620 1770.8161 -2079.8971 -2079.8971 11817.623 -11817.623
|
|
2630 1769.7196 -2080.3474 -2080.3474 11656.495 -11656.495
|
|
2640 1747.6517 -2079.2761 -2079.2761 11550.567 -11550.567
|
|
2650 1788.0883 -2082.2101 -2082.2101 12481.989 -12481.989
|
|
2660 1877.5668 -2088.3511 -2088.3511 12884.557 -12884.557
|
|
2670 1804.514 -2083.8007 -2083.8007 14070.41 -14070.41
|
|
2680 1743.9276 -2080.0262 -2080.0262 14023.892 -14023.892
|
|
2690 1830.389 -2085.8927 -2085.8927 12300.015 -12300.015
|
|
2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005
|
|
Loop time of 0.98452 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005
|
|
2710 1798.3387 -2212.3073 -2212.3073 8884.0647 -8884.0647
|
|
2717 1798.3387 -2213.1852 -2213.1852 8951.4579 -8951.4579
|
|
Loop time of 0.1326 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005
|
|
2710 1754.9853 -2081.1966 -2081.1966 10895.748 -10895.748
|
|
2720 1813.5858 -2085.1493 -2085.1493 10494.083 -10494.083
|
|
2730 1730.9126 -2079.7565 -2079.7565 12007.393 -12007.393
|
|
2740 1678.3321 -2076.26 -2076.26 12103.273 -12103.273
|
|
2750 1792.3155 -2083.6408 -2083.6408 10910.021 -10910.021
|
|
2760 1793.3457 -2083.5335 -2083.5335 11112.58 -11112.58
|
|
2770 1783.3648 -2082.7064 -2082.7064 12414.624 -12414.624
|
|
2780 1890.7919 -2089.6318 -2089.6318 13035.881 -13035.881
|
|
2790 1958.4314 -2094.0529 -2094.0529 12945.512 -12945.512
|
|
2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205
|
|
Loop time of 0.931577 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205
|
|
2810 1846.9748 -2212.2819 -2212.2819 9255.2037 -9255.2037
|
|
2817 1846.9748 -2213.302 -2213.302 9297.9895 -9297.9895
|
|
Loop time of 0.146424 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205
|
|
2810 1737.7653 -2079.8369 -2079.8369 12161.013 -12161.013
|
|
2820 1778.661 -2082.6812 -2082.6812 10884.363 -10884.363
|
|
2830 1680.2922 -2076.2683 -2076.2683 10893.477 -10893.477
|
|
2840 1628.6319 -2072.7953 -2072.7953 11286.162 -11286.162
|
|
2850 1756.1404 -2080.9591 -2080.9591 10566.828 -10566.828
|
|
2860 1813.0089 -2084.3621 -2084.3621 10908.878 -10908.878
|
|
2870 1799.712 -2083.1352 -2083.1352 11877.701 -11877.701
|
|
2880 1847.7942 -2085.9613 -2085.9613 13148.415 -13148.415
|
|
2890 1866.4591 -2086.8865 -2086.8865 14310.701 -14310.701
|
|
2900 1835.8467 -2084.6274 -2084.6274 14718.615 -14718.615
|
|
Loop time of 0.957586 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 1835.8467 -2084.6274 -2084.6274 14718.615 -14718.615
|
|
2910 1835.8467 -2212.3349 -2212.3349 9142.2801 -9142.2801
|
|
2919 1835.8467 -2213.309 -2213.309 9226.5415 -9226.5415
|
|
Loop time of 0.195334 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 1835.8467 -2077.8568 -2077.8568 12512.22 -12512.22
|
|
2910 1886.9145 -2081.0447 -2081.0447 11832.188 -11832.188
|
|
2920 1874.5079 -2080.147 -2080.147 10664.367 -10664.367
|
|
2930 1771.5828 -2073.3548 -2073.3548 11388.497 -11388.497
|
|
2940 1796.0834 -2074.9646 -2074.9646 10567.4 -10567.4
|
|
2950 1852.9035 -2078.6967 -2078.6967 10363.875 -10363.875
|
|
2960 1825.1573 -2076.9107 -2076.9107 9902.1101 -9902.1101
|
|
2970 1761.9936 -2072.8115 -2072.8115 9815.496 -9815.496
|
|
2980 1845.6888 -2078.3982 -2078.3982 9938.8982 -9938.8982
|
|
2990 1856.6545 -2079.2407 -2079.2407 11818.597 -11818.597
|
|
3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559
|
|
Loop time of 0.955592 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.92186 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559
|
|
3020 1824.1742 -2213.3189 -2213.3189 9143.6397 -9143.6397
|
|
Loop time of 0.152794 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.23522 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559
|
|
Loop time of 26.9772 on 1 procs for 20 steps with 511 atoms
|
|
|
|
PRD stats:
|
|
Dephase time (%) = 3.64602 (13.5152)
|
|
Dynamics time (%) = 18.7196 (69.3903)
|
|
Quench time (%) = 3.55664 (13.1839)
|
|
Other time (%) = 0.58366 (2.16353)
|
|
|
|
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: 13366 ave 13366 max 13366 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 13366
|
|
Ave neighs/atom = 26.1566
|
|
Neighbor list builds = 97
|
|
Dangerous builds = 0
|