forked from lijiext/lammps
708 lines
42 KiB
Groff
708 lines
42 KiB
Groff
LAMMPS (7 Jul 2009)
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Processor partition = 1
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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 3.66762 on 1 procs for 1000 steps with 511 atoms
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Pair time (%) = 3.58776 (97.8225)
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Neigh time (%) = 0.033493 (0.913209)
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Comm time (%) = 0.0132239 (0.360558)
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Outpt time (%) = 0.00147486 (0.0402129)
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Other time (%) = 0.0316696 (0.863492)
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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 0.0634201 on 1 procs for 16 steps with 511 atoms
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Memory usage per processor = 3.27337 Mbytes
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Step Temp PotEng pe Press press
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1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
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1010 1462.156 -2112.018 -2112.018 12059.159 -12059.159
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1020 1740.0517 -2107.9091 -2107.9091 14559.725 -14559.725
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1030 1715.1602 -2102.2518 -2102.2518 14347.184 -14347.184
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1040 1765.9735 -2099.9711 -2099.9711 14914.942 -14914.942
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1050 1757.1389 -2097.1242 -2097.1242 15020.254 -15020.254
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1060 1755.6841 -2094.1832 -2094.1832 14332.689 -14332.689
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1070 1823.8612 -2095.7465 -2095.7465 16132.332 -16132.332
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1080 1805.3462 -2096.1059 -2096.1059 15711.76 -15711.76
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1090 1810.02 -2096.7672 -2096.7672 14823.363 -14823.363
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1100 1779.0146 -2095.3911 -2095.3911 14508.043 -14508.043
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Loop time of 0.390754 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.27337 Mbytes
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Step Temp PotEng pe Press press
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1000 1779.0146 -2095.3911 -2095.3911 14508.043 -14508.043
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1010 1710.8709 -2090.8658 -2090.8658 14235.104 -14235.104
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1020 1753.7138 -2093.6409 -2093.6409 12602.819 -12602.819
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1030 1707.2548 -2090.5163 -2090.5163 12081.406 -12081.406
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1040 1628.6984 -2085.2471 -2085.2471 11680.813 -11680.813
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1050 1627.3751 -2085.0194 -2085.0194 10732.414 -10732.414
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1060 1695.3446 -2089.3593 -2089.3593 11067.738 -11067.738
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1070 1669.4055 -2087.5128 -2087.5128 12082.9 -12082.9
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1080 1687.0077 -2088.5544 -2088.5544 12044.068 -12044.068
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1090 1705.5334 -2089.6547 -2089.6547 12002.045 -12002.045
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1100 1717.9863 -2090.375 -2090.375 11576.416 -11576.416
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Loop time of 0.404231 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.96001 Mbytes
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Step Temp PotEng pe Press press
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1100 1717.9863 -2090.375 -2090.375 11576.416 -11576.416
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1110 1717.9863 -2212.195 -2212.195 8304.9451 -8304.9451
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1117 1717.9863 -2213.2622 -2213.2622 8409.3719 -8409.3719
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Loop time of 0.0675159 on 1 procs for 17 steps with 511 atoms
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Memory usage per processor = 3.27337 Mbytes
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Step Temp PotEng pe Press press
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1100 1717.9863 -2088.7287 -2088.7287 13512.098 -13512.098
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1110 1764.8885 -2091.7441 -2091.7441 13067.322 -13067.322
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1120 1716.4406 -2088.4858 -2088.4858 13844.698 -13844.698
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1130 1680.9848 -2086.0621 -2086.0621 14114.704 -14114.704
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1140 1735.7936 -2089.5796 -2089.5796 13146.532 -13146.532
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1150 1690.6413 -2086.5054 -2086.5054 11807.369 -11807.369
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1160 1688.3365 -2086.2446 -2086.2446 11872.678 -11872.678
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1170 1774.7475 -2091.8426 -2091.8426 12738.266 -12738.266
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1180 1749.8048 -2090.1387 -2090.1387 13339.506 -13339.506
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1190 1669.8108 -2084.7806 -2084.7806 14259.456 -14259.456
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1200 1801.5959 -2093.3859 -2093.3859 14012.408 -14012.408
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Loop time of 0.402963 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.96001 Mbytes
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Step Temp PotEng pe Press press
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1200 1801.5959 -2093.3859 -2093.3859 14012.408 -14012.408
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1210 1801.5959 -2212.7662 -2212.7662 8945.4082 -8945.4082
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1217 1801.5959 -2213.3072 -2213.3072 8992.0023 -8992.0023
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Loop time of 0.0754712 on 1 procs for 17 steps with 511 atoms
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Memory usage per processor = 3.27337 Mbytes
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Step Temp PotEng pe Press press
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1200 1801.5959 -2093.1442 -2093.1442 13989.369 -13989.369
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1210 1949.5918 -2102.9271 -2102.9271 13441.763 -13441.763
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1220 1616.8539 -2081.0121 -2081.0121 14495.885 -14495.885
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1230 1722.3 -2087.8971 -2087.8971 13393.32 -13393.32
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1240 1855.5707 -2096.6317 -2096.6317 11297.733 -11297.733
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1250 1503.6073 -2073.3518 -2073.3518 11591.136 -11591.136
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1260 1539.0998 -2075.5048 -2075.5048 11229.569 -11229.569
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1270 1853.2995 -2096.0197 -2096.0197 10824.946 -10824.946
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1280 1660.7503 -2083.2021 -2083.2021 12793.637 -12793.637
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1290 1649.6309 -2082.3267 -2082.3267 15227.205 -15227.205
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1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01
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Loop time of 0.400324 on 1 procs for 100 steps with 511 atoms
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Memory usage per processor = 3.96001 Mbytes
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Step Temp PotEng pe Press press
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1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01
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1310 2054.767 -2212.7212 -2212.7212 10716.382 -10716.382
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1317 2054.767 -2213.2802 -2213.2802 10730.161 -10730.161
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Loop time of 0.0671589 on 1 procs for 17 steps with 511 atoms
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Memory usage per processor = 3.27337 Mbytes
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Step Temp PotEng pe Press press
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1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01
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1310 1814.6999 -2090.7412 -2090.7412 14067.302 -14067.302
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1320 1834.0997 -2093.017 -2093.017 14816.67 -14816.67
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1330 1777.4419 -2091.5435 -2091.5435 15045.939 -15045.939
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1340 1743.5598 -2087.8103 -2087.8103 14456.201 -14456.201
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1350 1781.9455 -2086.5902 -2086.5902 14591.219 -14591.219
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1360 1838.3152 -2089.1087 -2089.1087 14004.967 -14004.967
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1370 1732.3288 -2084.6331 -2084.6331 14013.899 -14013.899
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1380 1857.8818 -2088.4505 -2088.4505 14001.005 -14001.005
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1390 1797.5511 -2088.303 -2088.303 13461.451 -13461.451
|
|
1400 1740.7259 -2084.3749 -2084.3749 13165.433 -13165.433
|
|
Loop time of 0.403699 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1300 1740.7259 -2084.3749 -2084.3749 13165.433 -13165.433
|
|
1310 1818.1267 -2089.4512 -2089.4512 11962.593 -11962.593
|
|
1320 1767.2565 -2086.0791 -2086.0791 12385.21 -12385.21
|
|
1330 1703.6835 -2081.8431 -2081.8431 13268.069 -13268.069
|
|
1340 1794.412 -2087.752 -2087.752 13106.368 -13106.368
|
|
1350 1802.617 -2088.2531 -2088.2531 12264.6 -12264.6
|
|
1360 1681.0086 -2080.1854 -2080.1854 12388.62 -12388.62
|
|
1370 1757.2 -2085.1188 -2085.1188 11633.903 -11633.903
|
|
1380 1839.3472 -2090.4758 -2090.4758 11770.167 -11770.167
|
|
1390 1687.1014 -2080.392 -2080.392 13537.57 -13537.57
|
|
1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766
|
|
Loop time of 0.404895 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766
|
|
1410 1706.4294 -2212.4383 -2212.4383 8287.3975 -8287.3975
|
|
1419 1706.4294 -2213.299 -2213.299 8335.7496 -8335.7496
|
|
Loop time of 0.077667 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766
|
|
1410 1852.1739 -2091.094 -2091.094 14142.798 -14142.798
|
|
1420 1765.3202 -2085.3267 -2085.3267 14122.036 -14122.036
|
|
1430 1758.7407 -2084.8537 -2084.8537 13457.975 -13457.975
|
|
1440 1853.3595 -2091.0744 -2091.0744 12527.973 -12527.973
|
|
1450 1673.1963 -2079.1746 -2079.1746 12505.781 -12505.781
|
|
1460 1640.8978 -2076.9373 -2076.9373 13407.527 -13407.527
|
|
1470 1870.0825 -2091.9155 -2091.9155 12724.065 -12724.065
|
|
1480 1808.0351 -2087.7671 -2087.7671 13092.534 -13092.534
|
|
1490 1756.4969 -2084.3497 -2084.3497 13580.273 -13580.273
|
|
1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479
|
|
Loop time of 0.404468 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479
|
|
1510 1891.2823 -2212.6226 -2212.6226 9570.8903 -9570.8903
|
|
1517 1891.2823 -2213.2456 -2213.2456 9596.1238 -9596.1238
|
|
Loop time of 0.0756929 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479
|
|
1510 1835.2631 -2089.5942 -2089.5942 13415.389 -13415.389
|
|
1520 1646.9847 -2077.1988 -2077.1988 13814.828 -13814.828
|
|
1530 1732.2912 -2082.7436 -2082.7436 12424.251 -12424.251
|
|
1540 1798.0604 -2086.9775 -2086.9775 11491.927 -11491.927
|
|
1550 1681.6493 -2079.2035 -2079.2035 12088.065 -12088.065
|
|
1560 1736.0326 -2082.6691 -2082.6691 12023.853 -12023.853
|
|
1570 1806.9939 -2087.219 -2087.219 12426.51 -12426.51
|
|
1580 1802.2994 -2086.8465 -2086.8465 13017.499 -13017.499
|
|
1590 1726.1866 -2081.7764 -2081.7764 13989.517 -13989.517
|
|
1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735
|
|
Loop time of 0.404589 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735
|
|
1610 1741.2757 -2212.4447 -2212.4447 8592.7877 -8592.7877
|
|
1617 1741.2757 -2213.2663 -2213.2663 8574.6337 -8574.6337
|
|
Loop time of 0.068249 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735
|
|
1610 1841.6256 -2085.3721 -2085.3721 13529.294 -13529.294
|
|
1620 1770.4865 -2083.3926 -2083.3926 12931.819 -12931.819
|
|
1630 1840.0359 -2086.0291 -2086.0291 13047.81 -13047.81
|
|
1640 1763.4997 -2083.6234 -2083.6234 13453.063 -13453.063
|
|
1650 1773.0532 -2081.8219 -2081.8219 14538.312 -14538.312
|
|
1660 1864.6523 -2086.0648 -2086.0648 13880.139 -13880.139
|
|
1670 1813.469 -2086.9647 -2086.9647 12771.911 -12771.911
|
|
1680 1813.2704 -2087.8475 -2087.8475 13007.46 -13007.46
|
|
1690 1797.2015 -2087.6816 -2087.6816 12576.836 -12576.836
|
|
1700 1787.5585 -2086.8599 -2086.8599 13170.947 -13170.947
|
|
Loop time of 0.402136 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1600 1787.5585 -2086.8599 -2086.8599 13170.947 -13170.947
|
|
1610 1829.9392 -2089.6614 -2089.6614 12873.976 -12873.976
|
|
1620 1770.9987 -2085.782 -2085.782 12603.878 -12603.878
|
|
1630 1769.7194 -2085.6885 -2085.6885 12675.757 -12675.757
|
|
1640 1804.4617 -2087.9387 -2087.9387 11909.112 -11909.112
|
|
1650 1845.0542 -2090.6152 -2090.6152 11323.465 -11323.465
|
|
1660 1714.7599 -2082.0238 -2082.0238 11591.028 -11591.028
|
|
1670 1715.1014 -2081.9875 -2081.9875 11822.951 -11822.951
|
|
1680 1800.3552 -2087.4938 -2087.4938 11166.83 -11166.83
|
|
1690 1769.7408 -2085.3809 -2085.3809 11041.291 -11041.291
|
|
1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57
|
|
Loop time of 0.402911 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57
|
|
1710 1717.2259 -2212.2678 -2212.2678 8342.3238 -8342.3238
|
|
1720 1717.2259 -2213.297 -2213.297 8406.2448 -8406.2448
|
|
Loop time of 0.0955269 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57
|
|
1710 1743.8133 -2083.4464 -2083.4464 9706.2316 -9706.2316
|
|
1720 1681.4304 -2079.1638 -2079.1638 8887.0576 -8887.0576
|
|
1730 1677.0487 -2078.6549 -2078.6549 10339.609 -10339.609
|
|
1740 1761.6657 -2083.9668 -2083.9668 12108.072 -12108.072
|
|
1750 1821.5132 -2087.6798 -2087.6798 12398.659 -12398.659
|
|
1760 1813.4378 -2086.9936 -2086.9936 13621.541 -13621.541
|
|
1770 1859.9418 -2089.9793 -2089.9793 13832.32 -13832.32
|
|
1780 1902.6733 -2092.8262 -2092.8262 12741.85 -12741.85
|
|
1790 1777.7573 -2084.6752 -2084.6752 12733.876 -12733.876
|
|
1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244
|
|
Loop time of 0.40642 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244
|
|
1810 1759.7759 -2212.4609 -2212.4609 8636.5017 -8636.5017
|
|
1817 1759.7759 -2213.2622 -2213.2622 8693.2967 -8693.2967
|
|
Loop time of 0.073983 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244
|
|
1810 1713.6763 -2080.505 -2080.505 11629.843 -11629.843
|
|
1820 1748.0019 -2082.6881 -2082.6881 10783.194 -10783.194
|
|
1830 1718.3177 -2080.5936 -2080.5936 10018.325 -10018.325
|
|
1840 1712.1031 -2079.9958 -2079.9958 10658.074 -10658.074
|
|
1850 1796.9976 -2085.3763 -2085.3763 10902.847 -10902.847
|
|
1860 1787.2723 -2084.5357 -2084.5357 12658.523 -12658.523
|
|
1870 1807.6099 -2085.7216 -2085.7216 13496.273 -13496.273
|
|
1880 1839.2144 -2087.7006 -2087.7006 13003.035 -13003.035
|
|
1890 1790.8045 -2084.4499 -2084.4499 12919.257 -12919.257
|
|
1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953
|
|
Loop time of 0.403926 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953
|
|
1910 1791.5871 -2212.7757 -2212.7757 8910.5099 -8910.5099
|
|
1919 1791.5871 -2213.3111 -2213.3111 8926.8306 -8926.8306
|
|
Loop time of 0.0867412 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953
|
|
1910 1789.1364 -2084.2487 -2084.2487 12621.903 -12621.903
|
|
1920 1837.4285 -2087.4046 -2087.4046 11613.273 -11613.273
|
|
1930 1736.1297 -2080.6984 -2080.6984 11629.12 -11629.12
|
|
1940 1745.3899 -2081.2474 -2081.2474 11395.732 -11395.732
|
|
1950 1777.1823 -2083.2327 -2083.2327 11282.441 -11282.441
|
|
1960 1700.178 -2077.9973 -2077.9973 11489.25 -11489.25
|
|
1970 1844.7635 -2087.3391 -2087.3391 11392.242 -11392.242
|
|
1980 1889.6247 -2090.1558 -2090.1558 11991.154 -11991.154
|
|
1990 1753.3865 -2081.1232 -2081.1232 13054.536 -13054.536
|
|
2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648
|
|
Loop time of 0.405285 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648
|
|
2010 1773.077 -2211.7475 -2211.7475 8815.2705 -8815.2705
|
|
2020 1773.077 -2213.2329 -2213.2329 8785.1707 -8785.1707
|
|
Loop time of 0.082145 on 1 procs for 20 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648
|
|
2010 1849.367 -2087.3195 -2087.3195 13879.051 -13879.051
|
|
2020 1812.1569 -2084.8311 -2084.8311 14323.507 -14323.507
|
|
2030 1782.7983 -2082.8808 -2082.8808 13913.758 -13913.758
|
|
2040 1848.7578 -2087.2317 -2087.2317 12552.798 -12552.798
|
|
2050 1734.9898 -2079.7365 -2079.7365 11743.507 -11743.507
|
|
2060 1709.2228 -2077.9961 -2077.9961 11388.177 -11388.177
|
|
2070 1752.7303 -2080.7225 -2080.7225 11256.4 -11256.4
|
|
2080 1721.3075 -2078.434 -2078.434 11124.173 -11124.173
|
|
2090 1773.981 -2081.6311 -2081.6311 10952.487 -10952.487
|
|
2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871
|
|
Loop time of 0.405641 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871
|
|
2110 1812.1601 -2212.0441 -2212.0441 8971.5229 -8971.5229
|
|
2118 1812.1601 -2213.2943 -2213.2943 9060.6668 -9060.6668
|
|
Loop time of 0.0775411 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871
|
|
2110 1761.5502 -2080.9808 -2080.9808 11972.792 -11972.792
|
|
2120 1870.8495 -2085.3568 -2085.3568 11716.801 -11716.801
|
|
2130 1719.0097 -2079.7529 -2079.7529 11932.749 -11932.749
|
|
2140 1801.1926 -2079.5349 -2079.5349 12935.822 -12935.822
|
|
2150 1862.6041 -2083.3992 -2083.3992 12012.01 -12012.01
|
|
2160 1742.3279 -2079.3558 -2079.3558 11881.792 -11881.792
|
|
2170 1809.2814 -2079.6923 -2079.6923 11538.932 -11538.932
|
|
2180 1768.7519 -2077.3459 -2077.3459 11040.22 -11040.22
|
|
2190 1873.0524 -2081.872 -2081.872 11599.45 -11599.45
|
|
2200 1707.1083 -2075.4599 -2075.4599 11548.603 -11548.603
|
|
Loop time of 0.408385 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2100 1707.1083 -2075.4599 -2075.4599 11548.603 -11548.603
|
|
2110 1751.4909 -2078.0146 -2078.0146 11251.028 -11251.028
|
|
2120 1831.5033 -2082.8182 -2082.8182 11637.424 -11637.424
|
|
2130 1804.8626 -2080.5772 -2080.5772 12860.714 -12860.714
|
|
2140 1817.5471 -2080.9249 -2080.9249 13490.632 -13490.632
|
|
2150 1898.3592 -2085.7653 -2085.7653 14600.839 -14600.839
|
|
2160 1911.9406 -2086.2509 -2086.2509 14845.974 -14845.974
|
|
2170 1895.837 -2084.9086 -2084.9086 14529.229 -14529.229
|
|
2180 1910.2111 -2085.7054 -2085.7054 13692.626 -13692.626
|
|
2190 1881.6302 -2083.8128 -2083.8128 13221.004 -13221.004
|
|
2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27
|
|
Loop time of 0.409004 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27
|
|
2210 1759.8017 -2212.3654 -2212.3654 8627.9991 -8627.9991
|
|
2219 1759.8017 -2213.2962 -2213.2962 8702.413 -8702.413
|
|
Loop time of 0.0866258 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27
|
|
2210 1750.5152 -2075.3113 -2075.3113 11067.143 -11067.143
|
|
2220 1747.7459 -2075.1173 -2075.1173 11059.609 -11059.609
|
|
2230 1798.1938 -2078.3828 -2078.3828 11562.467 -11562.467
|
|
2240 1812.6892 -2079.24 -2079.24 11731.971 -11731.971
|
|
2250 1819.8246 -2079.6291 -2079.6291 11759.996 -11759.996
|
|
2260 1786.7185 -2077.3555 -2077.3555 12193.57 -12193.57
|
|
2270 1856.439 -2081.8638 -2081.8638 13609.087 -13609.087
|
|
2280 1909.0098 -2085.2908 -2085.2908 14942.238 -14942.238
|
|
2290 1886.2232 -2083.8927 -2083.8927 15764.832 -15764.832
|
|
2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011
|
|
Loop time of 0.405272 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011
|
|
2310 1879.5383 -2212.2399 -2212.2399 9429.8438 -9429.8438
|
|
2318 1879.5383 -2213.2956 -2213.2956 9520.2708 -9520.2708
|
|
Loop time of 0.079875 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011
|
|
2310 1908.5883 -2086.082 -2086.082 13756.181 -13756.181
|
|
2320 1856.5067 -2083.3604 -2083.3604 12633.734 -12633.734
|
|
2330 1711.3379 -2074.6568 -2074.6568 11960.607 -11960.607
|
|
2340 1720.4767 -2076.1957 -2076.1957 11199.426 -11199.426
|
|
2350 1735.1585 -2078.1782 -2078.1782 11289.969 -11289.969
|
|
2360 1694.6178 -2076.5572 -2076.5572 11967.167 -11967.167
|
|
2370 1777.368 -2083.123 -2083.123 12247.815 -12247.815
|
|
2380 1832.5937 -2088.0086 -2088.0086 13598.035 -13598.035
|
|
2390 1816.4718 -2088.3217 -2088.3217 15035.235 -15035.235
|
|
2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086
|
|
Loop time of 0.406582 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086
|
|
2410 1864.1143 -2212.63 -2212.63 9366.19 -9366.19
|
|
2418 1864.1143 -2213.2895 -2213.2895 9417.9125 -9417.9125
|
|
Loop time of 0.081214 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086
|
|
2410 1861.9385 -2094.3538 -2094.3538 13990.334 -13990.334
|
|
2420 1764.1949 -2089.3838 -2089.3838 13467.565 -13467.565
|
|
2430 1720.6407 -2087.749 -2087.749 12674.016 -12674.016
|
|
2440 1711.0587 -2088.0818 -2088.0818 11591.218 -11591.218
|
|
2450 1686.976 -2087.2031 -2087.2031 11350.988 -11350.988
|
|
2460 1647.1616 -2085.0252 -2085.0252 11701.247 -11701.247
|
|
2470 1705.0788 -2089.0794 -2089.0794 11341.286 -11341.286
|
|
2480 1709.6101 -2089.4523 -2089.4523 11697.605 -11697.605
|
|
2490 1712.5229 -2089.6106 -2089.6106 12049.07 -12049.07
|
|
2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48
|
|
Loop time of 0.402004 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48
|
|
2510 1732.3761 -2212.6008 -2212.6008 8449.5887 -8449.5887
|
|
2516 1732.3761 -2213.2774 -2213.2774 8508.6435 -8508.6435
|
|
Loop time of 0.0685492 on 1 procs for 16 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48
|
|
2510 1743.776 -2091.3377 -2091.3377 12000.712 -12000.712
|
|
2520 1710.8705 -2088.9196 -2088.9196 11427.474 -11427.474
|
|
2530 1678.0815 -2086.4288 -2086.4288 12178.077 -12178.077
|
|
2540 1751.1032 -2090.827 -2090.827 12758.361 -12758.361
|
|
2550 1766.7879 -2091.3909 -2091.3909 12698.209 -12698.209
|
|
2560 1784.5762 -2092.1038 -2092.1038 13647.503 -13647.503
|
|
2570 1788.0648 -2091.8874 -2091.8874 14295.702 -14295.702
|
|
2580 1751.6628 -2089.0584 -2089.0584 14169.863 -14169.863
|
|
2590 1756.13 -2088.9184 -2088.9184 12579.225 -12579.225
|
|
2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342
|
|
Loop time of 0.402738 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342
|
|
2610 1737.0343 -2212.5061 -2212.5061 8489.5196 -8489.5196
|
|
2617 1737.0343 -2213.2888 -2213.2888 8541.0945 -8541.0945
|
|
Loop time of 0.0744178 on 1 procs for 17 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342
|
|
2610 1655.1804 -2081.2936 -2081.2936 10585.787 -10585.787
|
|
2620 1640.889 -2079.7426 -2079.7426 10706.705 -10706.705
|
|
2630 1672.8369 -2081.0973 -2081.0973 11559.394 -11559.394
|
|
2640 1760.3885 -2086.0112 -2086.0112 12692.658 -12692.658
|
|
2650 1843.9294 -2090.6487 -2090.6487 13272.397 -13272.397
|
|
2660 1805.5423 -2087.3532 -2087.3532 14096.709 -14096.709
|
|
2670 1829.97 -2088.3118 -2088.3118 14240.056 -14240.056
|
|
2680 1894.4515 -2092.0162 -2092.0162 13463.572 -13463.572
|
|
2690 1783.2132 -2084.2716 -2084.2716 13730.976 -13730.976
|
|
2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211
|
|
Loop time of 0.400859 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211
|
|
2710 1749.0096 -2212.2362 -2212.2362 8533.5925 -8533.5925
|
|
2718 1749.0096 -2213.2878 -2213.2878 8627.5327 -8627.5327
|
|
Loop time of 0.075546 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211
|
|
2710 1845.9017 -2087.6965 -2087.6965 12168.138 -12168.138
|
|
2720 1766.1135 -2082.1132 -2082.1132 12882.975 -12882.975
|
|
2730 1758.5764 -2081.3152 -2081.3152 12419.854 -12419.854
|
|
2740 1809.1576 -2084.3239 -2084.3239 11210.485 -11210.485
|
|
2750 1738.8604 -2079.3673 -2079.3673 11277.977 -11277.977
|
|
2760 1725.9773 -2078.1634 -2078.1634 11240.521 -11240.521
|
|
2770 1796.3233 -2082.3848 -2082.3848 12355.969 -12355.969
|
|
2780 1801.8691 -2082.3227 -2082.3227 13661.182 -13661.182
|
|
2790 1776.3536 -2080.2343 -2080.2343 13830.603 -13830.603
|
|
2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252
|
|
Loop time of 0.405727 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252
|
|
2810 1838.2377 -2212.3592 -2212.3592 9203.6485 -9203.6485
|
|
2818 1838.2377 -2213.3056 -2213.3056 9237.67 -9237.67
|
|
Loop time of 0.0812261 on 1 procs for 18 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252
|
|
2810 1941.553 -2090.3782 -2090.3782 14838.658 -14838.658
|
|
2820 1823.3802 -2082.3795 -2082.3795 15462.201 -15462.201
|
|
2830 1861.401 -2084.7776 -2084.7776 14630.948 -14630.948
|
|
2840 1891.1093 -2086.7032 -2086.7032 13966.486 -13966.486
|
|
2850 1796.1949 -2080.4996 -2080.4996 13956.535 -13956.535
|
|
2860 1802.7253 -2081.0102 -2081.0102 13172.075 -13172.075
|
|
2870 1803.0856 -2081.1187 -2081.1187 12239.495 -12239.495
|
|
2880 1727.1638 -2076.1779 -2076.1779 11681.237 -11681.237
|
|
2890 1722.3988 -2075.8565 -2075.8565 12328.141 -12328.141
|
|
2900 1806.1978 -2081.2824 -2081.2824 13065.429 -13065.429
|
|
Loop time of 0.40598 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 1806.1978 -2081.2824 -2081.2824 13065.429 -13065.429
|
|
2910 1806.1978 -2212.4871 -2212.4871 8959.1091 -8959.1091
|
|
2916 1806.1978 -2213.2629 -2213.2629 9015.4574 -9015.4574
|
|
Loop time of 0.0678031 on 1 procs for 16 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
2900 1806.1978 -2077.8568 -2077.8568 12308.589 -12308.589
|
|
2910 1791.7385 -2076.7736 -2076.7736 12469.129 -12469.129
|
|
2920 1791.3984 -2076.5962 -2076.5962 13297.507 -13297.507
|
|
2930 1844.8182 -2079.9495 -2079.9495 13985.151 -13985.151
|
|
2940 1908.9527 -2084.052 -2084.052 13748.147 -13748.147
|
|
2950 1899.993 -2083.4712 -2083.4712 13308.121 -13308.121
|
|
2960 1822.2047 -2078.4744 -2078.4744 12739.162 -12739.162
|
|
2970 1850.3912 -2080.543 -2080.543 12022.412 -12022.412
|
|
2980 1895.7825 -2083.8558 -2083.8558 11350.311 -11350.311
|
|
2990 1829.1839 -2079.9422 -2079.9422 11821.304 -11821.304
|
|
3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558
|
|
Loop time of 0.406512 on 1 procs for 100 steps with 511 atoms
|
|
Memory usage per processor = 3.96001 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558
|
|
3019 1766.2276 -2213.2905 -2213.2905 8744.4063 -8744.4063
|
|
Loop time of 0.082212 on 1 procs for 19 steps with 511 atoms
|
|
Memory usage per processor = 3.27337 Mbytes
|
|
Step Temp PotEng pe Press press
|
|
3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558
|
|
Loop time of 11.7175 on 1 procs for 19 steps with 511 atoms
|
|
|
|
PRD stats:
|
|
Dephase time (%) = 1.60497 (13.6973)
|
|
Dynamics time (%) = 8.09033 (69.0452)
|
|
Quench time (%) = 1.54516 (13.1868)
|
|
Other time (%) = 0.252645 (2.15615)
|
|
|
|
Nlocal: 511 ave 511 max 511 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 1019 ave 1019 max 1019 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: 13370 ave 13370 max 13370 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 13370
|
|
Ave neighs/atom = 26.1644
|
|
Neighbor list builds = 94
|
|
Dangerous builds = 0
|