forked from lijiext/lammps
709 lines
42 KiB
Groff
709 lines
42 KiB
Groff
LAMMPS (7 Jul 2009)
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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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# 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 = 1.70934 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1802.5039 -2211.666 0 -2092.8401 12351.692
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10 996.01982 -2158.3093 0 -2092.649 14285.475
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20 590.09913 -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 3.65695 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 3.57688 (97.8106)
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Neigh time (%) = 0.0335674 (0.917908)
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Comm time (%) = 0.0134113 (0.366734)
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Outpt time (%) = 0.00141048 (0.03857)
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Other time (%) = 0.0316765 (0.866201)
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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 = 3.42595 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 0.0639949 on 1 procs for 16 steps with 511 atoms
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Memory usage per processor = 3.46425 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 1474.1302 -2112.8041 -2112.8041 12721.613 -12721.613
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1020 1684.5954 -2105.0178 -2105.0178 15508.409 -15508.409
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1030 1745.3196 -2101.333 -2101.333 15541.557 -15541.557
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1040 1727.5967 -2096.5134 -2096.5134 15067.758 -15067.758
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1050 1848.7327 -2099.7182 -2099.7182 14916.168 -14916.168
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1060 1748.2156 -2096.3004 -2096.3004 14534.883 -14534.883
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1070 1820.6944 -2097.661 -2097.661 14171.614 -14171.614
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1080 1792.3544 -2097.1618 -2097.1618 14309.055 -14309.055
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1090 1787.6848 -2096.3554 -2096.3554 14061.798 -14061.798
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1100 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127
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Loop time of 0.388854 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.46425 Mbytes
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Step Temp PotEng pe Press press
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1000 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127
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1010 1727.2017 -2091.501 -2091.501 13179.972 -13179.972
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1020 1709.526 -2090.2787 -2090.2787 13108.953 -13108.953
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1030 1622.8493 -2084.4552 -2084.4552 13633.716 -13633.716
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1040 1735.3939 -2091.76 -2091.76 12595.497 -12595.497
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1050 1755.4433 -2092.9918 -2092.9918 12572.026 -12572.026
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1060 1664.8399 -2086.9394 -2086.9394 14002.202 -14002.202
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1070 1709.3083 -2089.7674 -2089.7674 14335.883 -14335.883
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1080 1795.8021 -2095.3953 -2095.3953 13878.071 -13878.071
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1090 1710.2662 -2089.697 -2089.697 13899.894 -13899.894
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1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
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Loop time of 0.398152 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.1509 Mbytes
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Step Temp PotEng pe Press press
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1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
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1110 1696.7285 -2212.4064 -2212.4064 8203.6189 -8203.6189
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1117 1696.7285 -2213.2842 -2213.2842 8266.0136 -8266.0136
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Loop time of 0.0648141 on 1 procs for 17 steps with 511 atoms
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Memory usage per processor = 3.46425 Mbytes
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Step Temp PotEng pe Press press
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1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
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1110 1751.8584 -2092.2806 -2092.2806 12942.182 -12942.182
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1120 1710.3636 -2089.4664 -2089.4664 13200.052 -13200.052
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1130 1682.532 -2087.5441 -2087.5441 13072.058 -13072.058
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1140 1679.1805 -2087.2107 -2087.2107 13081.131 -13081.131
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1150 1700.5137 -2088.4987 -2088.4987 12908.743 -12908.743
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1160 1699.2634 -2088.299 -2088.299 12621.205 -12621.205
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1170 1735.7249 -2090.5993 -2090.5993 13094.03 -13094.03
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1180 1739.5165 -2090.7661 -2090.7661 13693.388 -13693.388
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1190 1711.224 -2088.8155 -2088.8155 13882.49 -13882.49
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1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
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Loop time of 0.399596 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.1509 Mbytes
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Step Temp PotEng pe Press press
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1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
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1210 1778.0053 -2212.3239 -2212.3239 8807.1694 -8807.1694
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1218 1778.0053 -2213.2735 -2213.2735 8813.78 -8813.78
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Loop time of 0.065824 on 1 procs for 18 steps with 511 atoms
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Memory usage per processor = 3.46425 Mbytes
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Step Temp PotEng pe Press press
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1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
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1210 1747.3716 -2091.0686 -2091.0686 13252.9 -13252.9
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1220 1678.4764 -2086.4546 -2086.4546 13286.828 -13286.828
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1230 1716.8458 -2088.8802 -2088.8802 13087.613 -13087.613
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1240 1768.9188 -2092.2312 -2092.2312 12477.745 -12477.745
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1250 1632.107 -2083.1154 -2083.1154 12878.43 -12878.43
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1260 1666.5286 -2085.2478 -2085.2478 14075.417 -14075.417
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1270 1817.5275 -2095.0767 -2095.0767 13630.385 -13630.385
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1280 1771.4829 -2091.9782 -2091.9782 14430.768 -14430.768
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1290 1723.9273 -2088.801 -2088.801 14643.101 -14643.101
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1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
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Loop time of 0.402412 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 4.1509 Mbytes
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Step Temp PotEng pe Press press
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1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
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1310 1738.2655 -2212.8963 -2212.8963 8522.9036 -8522.9036
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1316 1738.2655 -2213.2792 -2213.2792 8548.5732 -8548.5732
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Loop time of 0.071739 on 1 procs for 16 steps with 511 atoms
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Memory usage per processor = 3.46425 Mbytes
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Step Temp PotEng pe Press press
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1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
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1310 1871.2276 -2094.3299 -2094.3299 14716.591 -14716.591
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1320 1725.3637 -2089.3987 -2089.3987 14520.005 -14520.005
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1330 1836.7577 -2091.8194 -2091.8194 15385.429 -15385.429
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1340 1774.7657 -2090.1531 -2090.1531 14616.591 -14616.591
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1350 1859.0149 -2094.0493 -2094.0493 13894.171 -13894.171
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1360 1735.4218 -2089.8016 -2089.8016 12694.796 -12694.796
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1370 1780.7213 -2088.5216 -2088.5216 13546.203 -13546.203
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1380 1819.7701 -2089.824 -2089.824 13939.213 -13939.213
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1390 1827.6756 -2091.6671 -2091.6671 13611.095 -13611.095
|
|
1400 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298
|
|
Loop time of 0.403412 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1300 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298
|
|
1310 1768.3656 -2089.5396 -2089.5396 13289.421 -13289.421
|
|
1320 1818.4452 -2092.8134 -2092.8134 12582.491 -12582.491
|
|
1330 1724.3386 -2086.5891 -2086.5891 12135.324 -12135.324
|
|
1340 1656.3005 -2082.0255 -2082.0255 11821.74 -11821.74
|
|
1350 1723.0075 -2086.3004 -2086.3004 11371.268 -11371.268
|
|
1360 1677.9405 -2083.1823 -2083.1823 11640.532 -11640.532
|
|
1370 1723.9198 -2086.0646 -2086.0646 12282.054 -12282.054
|
|
1380 1822.3752 -2092.4426 -2092.4426 12525.854 -12525.854
|
|
1390 1748.0827 -2087.4812 -2087.4812 13250.131 -13250.131
|
|
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
|
|
Loop time of 0.400573 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
|
|
1410 1739.7653 -2212.6249 -2212.6249 8517.0184 -8517.0184
|
|
1417 1739.7653 -2213.3036 -2213.3036 8561.7313 -8561.7313
|
|
Loop time of 0.0668271 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
|
|
1410 1795.1977 -2090.461 -2090.461 13418.015 -13418.015
|
|
1420 1690.5598 -2083.5003 -2083.5003 13729.206 -13729.206
|
|
1430 1649.4034 -2080.6633 -2080.6633 13289.41 -13289.41
|
|
1440 1820.0205 -2091.7657 -2091.7657 12658.205 -12658.205
|
|
1450 1833.6206 -2092.5916 -2092.5916 12824.072 -12824.072
|
|
1460 1715.3328 -2084.7591 -2084.7591 13507.961 -13507.961
|
|
1470 1769.8828 -2088.2972 -2088.2972 13805.183 -13805.183
|
|
1480 1810.9903 -2090.9491 -2090.9491 13536.767 -13536.767
|
|
1490 1736.1495 -2085.9774 -2085.9774 12695.659 -12695.659
|
|
1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766
|
|
Loop time of 0.403499 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766
|
|
1510 1715.4419 -2212.5357 -2212.5357 8344.2836 -8344.2836
|
|
1518 1715.4419 -2213.3101 -2213.3101 8394.9665 -8394.9665
|
|
Loop time of 0.0830479 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1715.4419 -2093.2259 -2093.2259 11725.795 -11725.795
|
|
1510 1691.4098 -2091.5347 -2091.5347 11921.435 -11921.435
|
|
1520 1613.7327 -2086.2507 -2086.2507 11665.994 -11665.994
|
|
1530 1628.3256 -2086.9832 -2086.9832 11098.578 -11098.578
|
|
1540 1670.9642 -2089.5333 -2089.5333 11052.619 -11052.619
|
|
1550 1661.0664 -2088.6215 -2088.6215 12187.473 -12187.473
|
|
1560 1698.6938 -2090.8506 -2090.8506 13085.355 -13085.355
|
|
1570 1780.4164 -2096.0218 -2096.0218 13228.516 -13228.516
|
|
1580 1794.2163 -2096.786 -2096.786 13256.174 -13256.174
|
|
1590 1760.5244 -2094.4825 -2094.4825 13610.48 -13610.48
|
|
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
|
|
Loop time of 0.398524 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
|
|
1610 1698.3462 -2212.8887 -2212.8887 8236.3872 -8236.3872
|
|
1616 1698.3462 -2213.2873 -2213.2873 8276.0418 -8276.0418
|
|
Loop time of 0.0689089 on 1 procs for 16 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
|
|
1610 1780.0109 -2080.9296 -2080.9296 13076.251 -13076.251
|
|
1620 1800.7996 -2080.8968 -2080.8968 14639.606 -14639.606
|
|
1630 1866.3011 -2085.2409 -2085.2409 14589.001 -14589.001
|
|
1640 1797.0943 -2085.0461 -2085.0461 14460.028 -14460.028
|
|
1650 1766.8238 -2082.8401 -2082.8401 13918.281 -13918.281
|
|
1660 1796.4011 -2082.5748 -2082.5748 13682.014 -13682.014
|
|
1670 1848.7138 -2085.791 -2085.791 14009.602 -14009.602
|
|
1680 1725.0357 -2080.8346 -2080.8346 13768.898 -13768.898
|
|
1690 1794.9427 -2080.4549 -2080.4549 13579.682 -13579.682
|
|
1700 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504
|
|
Loop time of 0.407612 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504
|
|
1610 1875.5424 -2085.5003 -2085.5003 13942.86 -13942.86
|
|
1620 1764.563 -2078.2785 -2078.2785 13926.034 -13926.034
|
|
1630 1812.4902 -2081.4889 -2081.4889 13382.889 -13382.889
|
|
1640 1877.6691 -2085.8391 -2085.8391 12814.283 -12814.283
|
|
1650 1787.178 -2079.9583 -2079.9583 12561.123 -12561.123
|
|
1660 1754.1737 -2077.8207 -2077.8207 11232.626 -11232.626
|
|
1670 1834.8766 -2083.1568 -2083.1568 10341.039 -10341.039
|
|
1680 1717.2748 -2075.3956 -2075.3956 11134.191 -11134.191
|
|
1690 1723.4676 -2075.7397 -2075.7397 12011.752 -12011.752
|
|
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
|
|
Loop time of 0.403156 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
|
|
1710 1850.0865 -2212.4101 -2212.4101 9248.5453 -9248.5453
|
|
1718 1850.0865 -2213.2785 -2213.2785 9316.2958 -9316.2958
|
|
Loop time of 0.082258 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
|
|
1710 1827.6158 -2082.4699 -2082.4699 11518.409 -11518.409
|
|
1720 1775.2219 -2079.0016 -2079.0016 12609.217 -12609.217
|
|
1730 1924.2027 -2088.846 -2088.846 12987.978 -12987.978
|
|
1740 1879.3244 -2086.0067 -2086.0067 13637.154 -13637.154
|
|
1750 1747.4426 -2077.4416 -2077.4416 13935.009 -13935.009
|
|
1760 1875.7774 -2086.0094 -2086.0094 12741.607 -12741.607
|
|
1770 1823.9426 -2082.6995 -2082.6995 12312.957 -12312.957
|
|
1780 1751.4218 -2078.025 -2078.025 11713.295 -11713.295
|
|
1790 1789.5873 -2080.5702 -2080.5702 12213.229 -12213.229
|
|
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
|
|
Loop time of 0.405047 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
|
|
1810 1827.9099 -2212.7624 -2212.7624 9118.5814 -9118.5814
|
|
1817 1827.9099 -2213.2724 -2213.2724 9160.8386 -9160.8386
|
|
Loop time of 0.0791469 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
|
|
1810 1743.6771 -2077.5735 -2077.5735 11928.439 -11928.439
|
|
1820 1826.722 -2083.0343 -2083.0343 12785.337 -12785.337
|
|
1830 1859.588 -2085.2132 -2085.2132 13504.476 -13504.476
|
|
1840 1796.5769 -2081.1076 -2081.1076 13273.1 -13273.1
|
|
1850 1835.4481 -2083.7363 -2083.7363 12788.638 -12788.638
|
|
1860 1833.04 -2083.6557 -2083.6557 12946.276 -12946.276
|
|
1870 1781.6179 -2080.3536 -2080.3536 12762.305 -12762.305
|
|
1880 1774.7288 -2079.9517 -2079.9517 13102.495 -13102.495
|
|
1890 1849.9769 -2084.9439 -2084.9439 13561.952 -13561.952
|
|
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
|
|
Loop time of 0.40072 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
|
|
1910 1844.9642 -2212.7113 -2212.7113 9242.8274 -9242.8274
|
|
1918 1844.9642 -2213.2983 -2213.2983 9290.5862 -9290.5862
|
|
Loop time of 0.083997 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
|
|
1910 1794.5594 -2081.4552 -2081.4552 14231.918 -14231.918
|
|
1920 1827.2183 -2083.7013 -2083.7013 13251.493 -13251.493
|
|
1930 1822.3208 -2083.4752 -2083.4752 12880.881 -12880.881
|
|
1940 1768.9251 -2080.0524 -2080.0524 12994.24 -12994.24
|
|
1950 1768.9328 -2080.1023 -2080.1023 12857.315 -12857.315
|
|
1960 1813.0928 -2083.0291 -2083.0291 12490.794 -12490.794
|
|
1970 1794.1893 -2081.8044 -2081.8044 13158.888 -13158.888
|
|
1980 1738.6963 -2078.1365 -2078.1365 13727.302 -13727.302
|
|
1990 1824.1331 -2083.7259 -2083.7259 13351.028 -13351.028
|
|
2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318
|
|
Loop time of 0.404516 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318
|
|
2010 1875.6223 -2212.6102 -2212.6102 9440.4667 -9440.4667
|
|
2017 1875.6223 -2213.2678 -2213.2678 9489.5509 -9489.5509
|
|
Loop time of 0.0758059 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 1875.6223 -2082.3657 -2082.3657 14371.936 -14371.936
|
|
2010 1863.3848 -2081.6305 -2081.6305 14137.879 -14137.879
|
|
2020 1823.8348 -2079.1568 -2079.1568 14581.206 -14581.206
|
|
2030 1891.2177 -2083.7802 -2083.7802 13632.244 -13632.244
|
|
2040 1888.5892 -2083.8873 -2083.8873 12947.772 -12947.772
|
|
2050 1745.1008 -2074.739 -2074.739 12704.904 -12704.904
|
|
2060 1808.2804 -2079.168 -2079.168 11892.452 -11892.452
|
|
2070 1885.7471 -2084.5453 -2084.5453 11809.143 -11809.143
|
|
2080 1779.6156 -2077.8631 -2077.8631 11640.232 -11640.232
|
|
2090 1750.945 -2076.2547 -2076.2547 12031.071 -12031.071
|
|
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
|
|
Loop time of 0.40554 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
|
|
2110 1794.9223 -2212.0814 -2212.0814 8851.1917 -8851.1917
|
|
2119 1794.9223 -2213.2608 -2213.2608 8945.4343 -8945.4343
|
|
Loop time of 0.086385 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
|
|
2110 1770.9307 -2081.7643 -2081.7643 11935.093 -11935.093
|
|
2120 1805.9402 -2082.3105 -2082.3105 12146.421 -12146.421
|
|
2130 1814.941 -2083.4486 -2083.4486 12170.33 -12170.33
|
|
2140 1774.932 -2081.9524 -2081.9524 12324.175 -12324.175
|
|
2150 1750.4493 -2078.8005 -2078.8005 12383.084 -12383.084
|
|
2160 1862.5585 -2083.0393 -2083.0393 12963.456 -12963.456
|
|
2170 1877.7522 -2088.3529 -2088.3529 12562.94 -12562.94
|
|
2180 1792.7301 -2088.1007 -2088.1007 12233.811 -12233.811
|
|
2190 1796.2436 -2088.1058 -2088.1058 11996.667 -11996.667
|
|
2200 1702.869 -2081.935 -2081.935 12612.421 -12612.421
|
|
Loop time of 0.408067 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 1702.869 -2081.935 -2081.935 12612.421 -12612.421
|
|
2110 1768.0645 -2086.389 -2086.389 12423.817 -12423.817
|
|
2120 1822.4556 -2090.1048 -2090.1048 12856.669 -12856.669
|
|
2130 1721.3639 -2083.5555 -2083.5555 13117.293 -13117.293
|
|
2140 1758.9779 -2086.1041 -2086.1041 12233.721 -12233.721
|
|
2150 1764.1126 -2086.4415 -2086.4415 12611.148 -12611.148
|
|
2160 1761.8851 -2086.2416 -2086.2416 13353.893 -13353.893
|
|
2170 1853.0538 -2092.1687 -2092.1687 13373.876 -13373.876
|
|
2180 1825.3151 -2090.2911 -2090.2911 12972.295 -12972.295
|
|
2190 1685.3026 -2081.0074 -2081.0074 12882.814 -12882.814
|
|
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
|
|
Loop time of 0.405854 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
|
|
2210 1752.8571 -2212.7341 -2212.7341 8605.4047 -8605.4047
|
|
2217 1752.8571 -2213.302 -2213.302 8652.488 -8652.488
|
|
Loop time of 0.0785999 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
|
|
2210 1779.2478 -2086.7885 -2086.7885 12113.609 -12113.609
|
|
2220 1710.7964 -2081.9184 -2081.9184 13111.96 -13111.96
|
|
2230 1742.5481 -2083.5054 -2083.5054 13337.588 -13337.588
|
|
2240 1850.4834 -2089.933 -2089.933 13255.347 -13255.347
|
|
2250 1822.5058 -2087.2973 -2087.2973 14030.605 -14030.605
|
|
2260 1795.382 -2084.6518 -2084.6518 13937.739 -13937.739
|
|
2270 1850.1956 -2087.2779 -2087.2779 13852.307 -13852.307
|
|
2280 1861.798 -2086.9674 -2086.9674 12871.039 -12871.039
|
|
2290 1754.4149 -2078.7712 -2078.7712 12563.477 -12563.477
|
|
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
|
|
Loop time of 0.406008 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
|
|
2310 1816.0391 -2212.389 -2212.389 9012.0817 -9012.0817
|
|
2318 1816.0391 -2213.2966 -2213.2966 9084.2731 -9084.2731
|
|
Loop time of 0.0787659 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
|
|
2310 1807.5977 -2079.789 -2079.789 12627.061 -12627.061
|
|
2320 1754.9659 -2075.0334 -2075.0334 13297.92 -13297.92
|
|
2330 1857.059 -2080.4664 -2080.4664 13304.091 -13304.091
|
|
2340 1864.2842 -2079.7056 -2079.7056 13299.336 -13299.336
|
|
2350 1823.2192 -2075.9527 -2075.9527 12839.82 -12839.82
|
|
2360 1851.3392 -2076.9129 -2076.9129 12767.396 -12767.396
|
|
2370 1908.4868 -2079.934 -2079.934 12786.426 -12786.426
|
|
2380 1863.8039 -2076.4309 -2076.4309 13352.386 -13352.386
|
|
2390 1871.309 -2076.5356 -2076.5356 12956.198 -12956.198
|
|
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
|
|
Loop time of 0.408975 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
|
|
2410 1912.3544 -2212.592 -2212.592 9710.6134 -9710.6134
|
|
2417 1912.3544 -2213.2563 -2213.2563 9743.6799 -9743.6799
|
|
Loop time of 0.077888 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
|
|
2410 1881.5161 -2076.8517 -2076.8517 14118.498 -14118.498
|
|
2420 1891.0742 -2077.5063 -2077.5063 13887.111 -13887.111
|
|
2430 1941.233 -2080.9784 -2080.9784 13245.499 -13245.499
|
|
2440 1846.298 -2075.024 -2075.024 12829.52 -12829.52
|
|
2450 1775.1755 -2070.6692 -2070.6692 13170.099 -13170.099
|
|
2460 1830.4106 -2074.6259 -2074.6259 11560.178 -11560.178
|
|
2470 1866.5693 -2077.3433 -2077.3433 11346.064 -11346.064
|
|
2480 1868.0018 -2077.8519 -2077.8519 12589.972 -12589.972
|
|
2490 1835.6508 -2076.1969 -2076.1969 14826.183 -14826.183
|
|
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
|
|
Loop time of 0.408121 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
|
|
2510 1864.706 -2212.3043 -2212.3043 9331.2292 -9331.2292
|
|
2519 1864.706 -2213.2656 -2213.2656 9417.8882 -9417.8882
|
|
Loop time of 0.0833199 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
|
|
2510 1918.2373 -2082.7789 -2082.7789 14794.84 -14794.84
|
|
2520 1922.2338 -2083.7886 -2083.7886 14695.229 -14695.229
|
|
2530 1956.7295 -2087.0073 -2087.0073 14461.827 -14461.827
|
|
2540 1809.0457 -2078.2983 -2078.2983 13536.66 -13536.66
|
|
2550 1790.8005 -2078.0672 -2078.0672 11566.409 -11566.409
|
|
2560 1792.4323 -2079.0626 -2079.0626 10519.004 -10519.004
|
|
2570 1779.6871 -2079.0305 -2079.0305 9918.1289 -9918.1289
|
|
2580 1727.9374 -2076.3015 -2076.3015 10241.806 -10241.806
|
|
2590 1745.4427 -2077.9951 -2077.9951 10742.094 -10742.094
|
|
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
|
|
Loop time of 0.404043 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
|
|
2610 1789.6246 -2212.3387 -2212.3387 8891.2482 -8891.2482
|
|
2620 1789.6246 -2213.2916 -2213.2916 8902.2218 -8902.2218
|
|
Loop time of 0.0958359 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
|
|
2610 1818.4769 -2083.641 -2083.641 12992.001 -12992.001
|
|
2620 1809.3724 -2083.4183 -2083.4183 13415.388 -13415.388
|
|
2630 1810.2802 -2083.8469 -2083.8469 13084.442 -13084.442
|
|
2640 1814.6263 -2084.481 -2084.481 12267.09 -12267.09
|
|
2650 1840.4458 -2086.5441 -2086.5441 12805.896 -12805.896
|
|
2660 1843.1028 -2087.1113 -2087.1113 13413.162 -13413.162
|
|
2670 1790.6571 -2084.0566 -2084.0566 13296.916 -13296.916
|
|
2680 1824.9339 -2086.7126 -2086.7126 13122.618 -13122.618
|
|
2690 1831.438 -2087.5581 -2087.5581 12403.512 -12403.512
|
|
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
|
|
Loop time of 0.4042 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
|
|
2710 1720.2717 -2212.4764 -2212.4764 8345.5642 -8345.5642
|
|
2716 1720.2717 -2213.2722 -2213.2722 8426.366 -8426.366
|
|
Loop time of 0.0714111 on 1 procs for 16 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
|
|
2710 1727.8209 -2081.4289 -2081.4289 11603.864 -11603.864
|
|
2720 1771.5263 -2084.5206 -2084.5206 11771.4 -11771.4
|
|
2730 1772.1747 -2084.7381 -2084.7381 11738.864 -11738.864
|
|
2740 1696.0587 -2079.8265 -2079.8265 12083.924 -12083.924
|
|
2750 1738.3871 -2082.6261 -2082.6261 11892.052 -11892.052
|
|
2760 1810.9101 -2087.332 -2087.332 11878.862 -11878.862
|
|
2770 1837.6246 -2089.0181 -2089.0181 12432.927 -12432.927
|
|
2780 1850.6756 -2089.8584 -2089.8584 12948.812 -12948.812
|
|
2790 1803.0945 -2086.7559 -2086.7559 12775.73 -12775.73
|
|
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
|
|
Loop time of 0.406331 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
|
|
2810 1747.6056 -2212.4038 -2212.4038 8589.3408 -8589.3408
|
|
2817 1747.6056 -2213.2905 -2213.2905 8614.6513 -8614.6513
|
|
Loop time of 0.074816 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
|
|
2810 1710.13 -2080.6404 -2080.6404 11837.207 -11837.207
|
|
2820 1768.562 -2084.3704 -2084.3704 11636.631 -11636.631
|
|
2830 1772.5841 -2084.4351 -2084.4351 11873.156 -11873.156
|
|
2840 1740.411 -2082.0538 -2082.0538 12944.804 -12944.804
|
|
2850 1804.8518 -2085.9579 -2085.9579 12431.124 -12431.124
|
|
2860 1812.0529 -2086.0263 -2086.0263 12119.631 -12119.631
|
|
2870 1800.0096 -2084.7961 -2084.7961 12271.392 -12271.392
|
|
2880 1815.2816 -2085.3162 -2085.3162 12031.647 -12031.647
|
|
2890 1783.9216 -2082.7148 -2082.7148 11901.648 -11901.648
|
|
2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735
|
|
Loop time of 0.4069 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735
|
|
2910 1775.7404 -2212.2609 -2212.2609 8781.2915 -8781.2915
|
|
2920 1775.7404 -2213.288 -2213.288 8807.158 -8807.158
|
|
2921 1775.7404 -2213.3042 -2213.3042 8810.716 -8810.716
|
|
Loop time of 0.102059 on 1 procs for 21 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 1775.7404 -2077.8568 -2077.8568 12099.406 -12099.406
|
|
2910 1845.257 -2081.7203 -2081.7203 12700.691 -12700.691
|
|
2920 1825.2503 -2079.6047 -2079.6047 12639.37 -12639.37
|
|
2930 1890.4987 -2083.0816 -2083.0816 12320.472 -12320.472
|
|
2940 1892.9541 -2082.4087 -2082.4087 13256.39 -13256.39
|
|
2950 1889.1582 -2081.3899 -2081.3899 12425.626 -12425.626
|
|
2960 1833.1926 -2076.9767 -2076.9767 11272.134 -11272.134
|
|
2970 1781.7569 -2072.8747 -2072.8747 10624.06 -10624.06
|
|
2980 1763.7121 -2070.8935 -2070.8935 11039.008 -11039.008
|
|
2990 1882.5403 -2077.8414 -2077.8414 10988.686 -10988.686
|
|
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
|
|
Loop time of 0.407449 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 4.1509 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
|
|
3019 1858.1184 -2213.2876 -2213.2876 9373.3499 -9373.3499
|
|
Loop time of 0.0867891 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.46425 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
|
|
Loop time of 11.7172 on 1 procs for 19 steps with 511 atoms
|
|
|
|
PRD stats:
|
|
Dephase time (%) = 1.60794 (13.7229)
|
|
Dynamics time (%) = 8.07962 (68.955)
|
|
Quench time (%) = 1.57824 (13.4694)
|
|
Other time (%) = 0.253191 (2.16085)
|
|
|
|
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: 13248 ave 13248 max 13248 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 13248
|
|
Ave neighs/atom = 25.9256
|
|
Neighbor list builds = 95
|
|
Dangerous builds = 0
|