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lammps/examples/prd/log.prd.3.15Jan10.linux.4
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LAMMPS (15 Jan 2010)
Processor partition = 3
# Parallel replica dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
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
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
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511
pair_style sw
pair_coeff * * Si.sw Si
thermo 10
fix 1 all nvt $t $t 0.1
fix 1 all nvt 1800 $t 0.1
fix 1 all nvt 1800 1800 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 1000
Memory usage per processor = 1.67119 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1802.5039 -2211.666 0 -2092.8401 12351.692
10 996.01982 -2158.3093 0 -2092.649 14285.475
20 590.09913 -2131.1531 0 -2092.2521 12113.963
30 1033.0127 -2159.2522 0 -2091.1533 6860.4302
40 724.79391 -2137.2804 0 -2089.5001 5999.6994
50 489.56136 -2120.8066 0 -2088.5334 6402.8763
60 958.83906 -2150.7435 0 -2087.5342 5673.9885
70 902.28624 -2145.9249 0 -2086.4438 8155.0307
80 786.74302 -2137.6131 0 -2085.7489 11166.118
90 1220.4944 -2165.5516 0 -2085.0934 11051.812
100 1049.0581 -2153.5727 0 -2084.4159 11655.019
110 812.76883 -2137.4955 0 -2083.9156 11493.155
120 1077.5134 -2154.4444 0 -2083.4118 9262.416
130 952.44911 -2145.6185 0 -2082.8305 9249.3667
140 775.50812 -2133.4646 0 -2082.341 10142.823
150 1125.8457 -2156.0617 0 -2081.843 8870.345
160 1018.4386 -2148.4075 0 -2081.2693 9115.9973
170 737.50683 -2129.4222 0 -2080.8037 10346.825
180 1036.3469 -2148.6694 0 -2080.3506 9509.4469
190 1113.8353 -2153.223 0 -2079.796 9219.9928
200 842.24484 -2134.831 0 -2079.3079 10216.312
210 1007.8174 -2145.3132 0 -2078.8751 9470.2249
220 1116.9621 -2151.9951 0 -2078.362 8937.5115
230 943.57747 -2140.0845 0 -2077.8814 9533.2436
240 1061.1989 -2147.3991 0 -2077.442 8640.1615
250 1134.9069 -2151.7846 0 -2076.9685 7470.5651
260 881.6017 -2134.6307 0 -2076.5131 7713.1567
270 917.87994 -2136.6081 0 -2076.099 7594.1233
280 1134.9564 -2150.4455 0 -2075.6262 6546.6833
290 1026.3167 -2142.8053 0 -2075.1477 6881.9407
300 944.83879 -2137.0091 0 -2074.7228 7014.1062
310 1058.5066 -2144.067 0 -2074.2874 6085.4293
320 1011.6355 -2140.517 0 -2073.8273 6565.6081
330 974.20237 -2137.6147 0 -2073.3927 7465.353
340 1105.68 -2145.8452 0 -2072.9558 7515.4765
350 1091.9445 -2144.4929 0 -2072.509 7872.4918
360 973.83376 -2136.2821 0 -2072.0844 8650.2472
370 1082.9596 -2143.0606 0 -2071.669 8621.5034
380 1157.9999 -2147.5627 0 -2071.2243 8323.5185
390 1108.8423 -2143.9032 0 -2070.8054 8241.0198
400 1065.7314 -2140.6582 0 -2070.4024 6976.958
410 1002.2167 -2136.0663 0 -2069.9975 5764.672
420 896.70733 -2128.7006 0 -2069.5873 5224.7671
430 903.86559 -2128.7572 0 -2069.1719 5337.8117
440 1060.6237 -2138.6552 0 -2068.736 6234.4218
450 1083.9965 -2139.7419 0 -2068.2819 8108.0862
460 1141.1208 -2143.0867 0 -2067.861 9475.8904
470 1257.9232 -2150.3837 0 -2067.458 10087.527
480 1169.9266 -2144.1903 0 -2067.0657 10366.868
490 1115.7569 -2140.2485 0 -2066.6948 9448.5003
500 1143.7038 -2141.7054 0 -2066.3094 7827.1534
510 1055.8427 -2135.5213 0 -2065.9174 7033.1104
520 941.16538 -2127.5613 0 -2065.5171 7416.3974
530 1103.3404 -2137.8517 0 -2065.1166 7301.607
540 1147.1319 -2140.3078 0 -2064.6858 7754.8935
550 1016.1879 -2131.2686 0 -2064.2788 8412.5199
560 1091.4809 -2135.8396 0 -2063.8863 7716.8956
570 1182.7873 -2141.4497 0 -2063.4772 7163.8969
580 1051.5808 -2132.3961 0 -2063.0731 7196.303
590 1043.7375 -2131.4941 0 -2062.6881 7280.7432
600 1170.3062 -2139.4358 0 -2062.286 7574.5836
610 1103.4314 -2134.6159 0 -2061.8748 8194.456
620 1103.1773 -2134.2113 0 -2061.4869 8410.2541
630 1196.2077 -2139.9546 0 -2061.0974 8474.1447
640 1119.2107 -2134.4813 0 -2060.7 9036.5989
650 1113.1088 -2133.6991 0 -2060.32 8809.5911
660 1205.3406 -2139.3942 0 -2059.9349 8141.5129
670 1111.0326 -2132.7853 0 -2059.543 8284.4085
680 1063.0327 -2129.2373 0 -2059.1593 8891.8307
690 1235.8831 -2140.2437 0 -2058.771 9010.6431
700 1225.935 -2139.1932 0 -2058.3763 9230.453
710 1113.4419 -2131.4084 0 -2058.0073 9276.0392
720 1152.2677 -2133.597 0 -2057.6364 8791.3027
730 1167.0774 -2134.1882 0 -2057.2514 8193.2118
740 1071.0034 -2127.4646 0 -2056.8612 8101.8808
750 1108.8092 -2129.5742 0 -2056.4786 7862.632
760 1150.6385 -2131.9322 0 -2056.0791 8066.8845
770 1115.3955 -2129.2101 0 -2055.6803 8509.7915
780 1184.9667 -2133.4095 0 -2055.2933 8566.8251
790 1244.4845 -2136.9458 0 -2054.906 8626.146
800 1202.8808 -2133.8303 0 -2054.5332 8927.3039
810 1189.7164 -2132.6005 0 -2054.1712 8941.0149
820 1164.7827 -2130.5904 0 -2053.8049 9044.9503
830 1079.9178 -2124.6084 0 -2053.4173 9155.878
840 1217.0755 -2133.2703 0 -2053.0374 8748.1395
850 1267.2263 -2136.1831 0 -2052.6442 8754.8485
860 1191.498 -2130.8229 0 -2052.2762 9491.0002
870 1211.11 -2131.7523 0 -2051.9127 9917.7381
880 1270.6196 -2135.3119 0 -2051.5493 9454.4342
890 1166.5689 -2128.0825 0 -2051.1792 8957.3007
900 1134.2985 -2125.5918 0 -2050.8159 8391.7209
910 1184.6595 -2128.5311 0 -2050.4352 7959.5096
920 1125.8523 -2124.2602 0 -2050.041 8291.6609
930 1163.6727 -2126.3701 0 -2049.6577 8555.4499
940 1239.9357 -2131.0045 0 -2049.2646 8671.6106
950 1238.5946 -2130.5373 0 -2048.8859 9148.5125
960 1229.0254 -2129.5397 0 -2048.5191 9546.0265
970 1235.3379 -2129.5934 0 -2048.1567 9202.8923
980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
Loop time of 8.45157 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 8.27141 (97.8684)
Neigh time (%) = 0.0874004 (1.03413)
Comm time (%) = 0.0277309 (0.328116)
Outpt time (%) = 0.00159502 (0.0188725)
Other time (%) = 0.0634313 (0.750526)
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: 13828 ave 13828 max 13828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13828
Ave neighs/atom = 27.0607
Neighbor list builds = 36
Dangerous builds = 0
# only output atoms near vacancy
compute coord all coord/atom $r
compute coord all coord/atom 2.835
dump events all custom 1 dump.prd id type x y z
dump_modify events thresh c_coord != 4
compute patom all pe/atom
compute pe all reduce sum c_patom
compute satom all stress/atom
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
thermo_style custom step temp pe c_pe press v_press
compute 1 all event/displace 0.5
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
Memory usage per processor = 3.38781 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
Loop time of 0.166571 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1499.6221 -2114.4994 -2114.4994 11847.238 -11847.238
1020 1731.2889 -2109.814 -2109.814 14047.511 -14047.511
1030 1687.1805 -2102.3052 -2102.3052 14377.844 -14377.844
1040 1779.2269 -2100.8923 -2100.8923 15383.316 -15383.316
1050 1826.5298 -2102.6437 -2102.6437 14692.388 -14692.388
1060 1666.8644 -2093.833 -2093.833 14787.777 -14787.777
1070 1878.1872 -2098.9802 -2098.9802 14448.183 -14448.183
1080 1711.6675 -2093.1526 -2093.1526 13132.002 -13132.002
1090 1724.4656 -2088.128 -2088.128 14243.603 -14243.603
1100 1792.2927 -2087.5911 -2087.5911 13970.673 -13970.673
Loop time of 0.875857 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1000 1792.2927 -2087.5911 -2087.5911 13970.673 -13970.673
1010 1773.3573 -2086.323 -2086.323 14079.707 -14079.707
1020 1764.9245 -2085.746 -2085.746 13343.423 -13343.423
1030 1745.6578 -2084.4377 -2084.4377 12635.357 -12635.357
1040 1758.2503 -2085.2202 -2085.2202 12674.763 -12674.763
1050 1791.3395 -2087.3699 -2087.3699 13002.436 -13002.436
1060 1730.5453 -2083.3288 -2083.3288 13845.476 -13845.476
1070 1704.4622 -2081.5429 -2081.5429 14002.883 -14002.883
1080 1798.9555 -2087.7172 -2087.7172 13915.079 -13915.079
1090 1745.4459 -2084.1359 -2084.1359 13142.863 -13142.863
1100 1772.87 -2085.907 -2085.907 13217.67 -13217.67
Loop time of 0.920685 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1100 1772.87 -2085.907 -2085.907 13217.67 -13217.67
1110 1772.87 -2212.5359 -2212.5359 8729.3741 -8729.3741
1118 1772.87 -2213.3091 -2213.3091 8789.7642 -8789.7642
Loop time of 0.177702 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1100 1772.87 -2088.7287 -2088.7287 13889.043 -13889.043
1110 1780.1307 -2089.1698 -2089.1698 13245.331 -13245.331
1120 1734.5745 -2086.1332 -2086.1332 13176.341 -13176.341
1130 1674.4068 -2082.0949 -2082.0949 13478.08 -13478.08
1140 1711.1131 -2084.4194 -2084.4194 13077.228 -13077.228
1150 1729.3874 -2085.5222 -2085.5222 13263.278 -13263.278
1160 1752.516 -2086.966 -2086.966 12750.544 -12750.544
1170 1729.6538 -2085.3859 -2085.3859 12970.953 -12970.953
1180 1759.4339 -2087.2844 -2087.2844 13740.387 -13740.387
1190 1776.2312 -2088.331 -2088.331 14406.696 -14406.696
1200 1860.3964 -2093.8616 -2093.8616 15216.442 -15216.442
Loop time of 0.948807 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1200 1860.3964 -2093.8616 -2093.8616 15216.442 -15216.442
1210 1860.3964 -2212.8393 -2212.8393 9337.5549 -9337.5549
1216 1860.3964 -2213.2983 -2213.2983 9394.4144 -9394.4144
Loop time of 0.166676 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1200 1860.3964 -2093.1442 -2093.1442 14393.214 -14393.214
1210 1973.9334 -2100.7254 -2100.7254 13462.348 -13462.348
1220 1631.9809 -2078.2551 -2078.2551 14121.336 -14121.336
1230 1662.1133 -2080.1803 -2080.1803 12574.492 -12574.492
1240 1848.8221 -2092.4144 -2092.4144 10661.023 -10661.023
1250 1544.462 -2072.2681 -2072.2681 10947.06 -10947.06
1260 1490.3935 -2068.5132 -2068.5132 11939.271 -11939.271
1270 1858.5807 -2092.5772 -2092.5772 11167.616 -11167.616
1280 1767.0724 -2086.4295 -2086.4295 13260.19 -13260.19
1290 1755.0389 -2085.5615 -2085.5615 16402.48 -16402.48
1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73
Loop time of 0.967428 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73
1310 2129.6414 -2212.7101 -2212.7101 11194.01 -11194.01
1317 2129.6414 -2213.305 -2213.305 11240.157 -11240.157
Loop time of 0.160523 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73
1310 1817.2499 -2090.9176 -2090.9176 14900.586 -14900.586
1320 1721.2952 -2085.737 -2085.737 14679.983 -14679.983
1330 1779.9898 -2084.3924 -2084.3924 14712.198 -14712.198
1340 1908.1049 -2091.529 -2091.529 13956.09 -13956.09
1350 1800.0959 -2091.5692 -2091.5692 12602.87 -12602.87
1360 1812.0172 -2092.3853 -2092.3853 12668.004 -12668.004
1370 1826.945 -2094.1881 -2094.1881 12389.357 -12389.357
1380 1813.2581 -2095.1008 -2095.1008 12805.907 -12805.907
1390 1719.6553 -2089.7931 -2089.7931 12628.925 -12628.925
1400 1815.3388 -2090.7892 -2090.7892 13021.107 -13021.107
Loop time of 0.911931 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1300 1815.3388 -2090.7892 -2090.7892 13021.107 -13021.107
1310 1768.9368 -2087.7248 -2087.7248 13502.515 -13502.515
1320 1732.5066 -2085.2922 -2085.2922 13647.102 -13647.102
1330 1761.0893 -2087.113 -2087.113 13104.228 -13104.228
1340 1792.3814 -2089.1266 -2089.1266 12335.926 -12335.926
1350 1718.2213 -2084.1853 -2084.1853 12603.366 -12603.366
1360 1716.1641 -2083.9664 -2083.9664 13024.698 -13024.698
1370 1790.1741 -2088.7589 -2088.7589 13559.462 -13559.462
1380 1733.518 -2084.9451 -2084.9451 13273.231 -13273.231
1390 1739.5222 -2085.266 -2085.266 12668.718 -12668.718
1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008
Loop time of 1.04367 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008
1410 1756.0634 -2212.217 -2212.217 8596.9155 -8596.9155
1417 1756.0634 -2213.2725 -2213.2725 8670.1687 -8670.1687
Loop time of 0.152951 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008
1410 1770.0026 -2087.1134 -2087.1134 12811.673 -12811.673
1420 1739.1805 -2085.0082 -2085.0082 12887.397 -12887.397
1430 1761.8825 -2086.4374 -2086.4374 12156.593 -12156.593
1440 1711.7775 -2083.0445 -2083.0445 11788.081 -11788.081
1450 1726.1971 -2083.8885 -2083.8885 11623.408 -11623.408
1460 1787.9641 -2087.856 -2087.856 11912.488 -11912.488
1470 1769.4005 -2086.5519 -2086.5519 13169.922 -13169.922
1480 1770.5177 -2086.57 -2086.57 14709.129 -14709.129
1490 1799.9517 -2088.4519 -2088.4519 15114.416 -15114.416
1500 1866.364 -2092.824 -2092.824 14421.374 -14421.374
Loop time of 0.914372 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1500 1866.364 -2092.824 -2092.824 14421.374 -14421.374
1510 1866.364 -2212.6024 -2212.6024 9373.0114 -9373.0114
1517 1866.364 -2213.2829 -2213.2829 9429.8561 -9429.8561
Loop time of 0.212788 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1500 1866.364 -2093.2259 -2093.2259 12762.339 -12762.339
1510 1761.8834 -2086.3658 -2086.3658 12864.933 -12864.933
1520 1681.0291 -2081.0099 -2081.0099 12019.168 -12019.168
1530 1734.1597 -2084.4149 -2084.4149 11057.183 -11057.183
1540 1717.4478 -2083.1923 -2083.1923 11624.066 -11624.066
1550 1654.3819 -2078.8826 -2078.8826 11768.626 -11768.626
1560 1724.1861 -2083.303 -2083.303 11431.834 -11431.834
1570 1781.7452 -2086.9147 -2086.9147 12014.781 -12014.781
1580 1868.2535 -2092.5247 -2092.5247 12886.362 -12886.362
1590 1817.7427 -2089.1832 -2089.1832 13906.856 -13906.856
1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236
Loop time of 0.923892 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236
1610 1756.8633 -2211.929 -2211.929 8556.6344 -8556.6344
1619 1756.8633 -2213.3211 -2213.3211 8682.7096 -8682.7096
Loop time of 0.192507 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236
1610 1888.4854 -2088.5555 -2088.5555 13069.605 -13069.605
1620 1692.2481 -2081.4542 -2081.4542 13193.419 -13193.419
1630 1879.868 -2086.7193 -2086.7193 13355.127 -13355.127
1640 1826.467 -2088.5033 -2088.5033 12911.633 -12911.633
1650 1817.6334 -2089.7214 -2089.7214 12800.61 -12800.61
1660 1739.3346 -2085.74 -2085.74 13688.676 -13688.676
1670 1831.5946 -2087.8284 -2087.8284 13403.812 -13403.812
1680 1799.6678 -2087.8208 -2087.8208 12958.81 -12958.81
1690 1720.2712 -2082.5441 -2082.5441 13225.66 -13225.66
1700 1797.4263 -2082.3377 -2082.3377 14073.957 -14073.957
Loop time of 0.927818 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1600 1797.4263 -2082.3377 -2082.3377 14073.957 -14073.957
1610 1814.268 -2083.4268 -2083.4268 13334.882 -13334.882
1620 1783.7385 -2081.407 -2081.407 12726.614 -12726.614
1630 1752.0094 -2079.2878 -2079.2878 13287.885 -13287.885
1640 1825.112 -2084.0671 -2084.0671 13749.438 -13749.438
1650 1852.8974 -2085.8858 -2085.8858 14152.354 -14152.354
1660 1858.6193 -2086.3184 -2086.3184 14106.042 -14106.042
1670 1819.0271 -2083.789 -2083.789 14725.75 -14725.75
1680 1827.1761 -2084.4203 -2084.4203 14583.491 -14583.491
1690 1768.4107 -2080.6112 -2080.6112 14726.494 -14726.494
1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848
Loop time of 0.910619 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848
1710 1788.2753 -2212.2868 -2212.2868 8818.5474 -8818.5474
1719 1788.2753 -2213.3084 -2213.3084 8892.0571 -8892.0571
Loop time of 0.192771 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848
1710 1832.5096 -2084.8709 -2084.8709 13582.222 -13582.222
1720 1782.93 -2081.6244 -2081.6244 12602.891 -12602.891
1730 1775.1272 -2081.113 -2081.113 12828.804 -12828.804
1740 1818.9231 -2083.9854 -2083.9854 13033.888 -13033.888
1750 1826.1496 -2084.4715 -2084.4715 13536.538 -13536.538
1760 1776.0418 -2081.1877 -2081.1877 13014.673 -13014.673
1770 1772.8406 -2080.9743 -2080.9743 12403.965 -12403.965
1780 1778.0204 -2081.2873 -2081.2873 11933.309 -11933.309
1790 1754.6805 -2079.6886 -2079.6886 12748.901 -12748.901
1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53
Loop time of 0.913487 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53
1810 1821.914 -2212.7455 -2212.7455 9085.4117 -9085.4117
1817 1821.914 -2213.304 -2213.304 9127.637 -9127.637
Loop time of 0.197032 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53
1810 1832.888 -2084.7388 -2084.7388 14869.576 -14869.576
1820 1806.6214 -2083.0053 -2083.0053 14329.158 -14329.158
1830 1880.0525 -2087.8784 -2087.8784 13673.638 -13673.638
1840 1891.876 -2088.7702 -2088.7702 13560.248 -13560.248
1850 1822.4324 -2084.364 -2084.364 13689.65 -13689.65
1860 1803.7508 -2083.3041 -2083.3041 13452.566 -13452.566
1870 1781.8585 -2081.9904 -2081.9904 13204.43 -13204.43
1880 1758.4954 -2080.53 -2080.53 12688.941 -12688.941
1890 1766.494 -2081.0687 -2081.0687 13333.735 -13333.735
1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811
Loop time of 0.975971 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811
1910 1867.2417 -2212.2808 -2212.2808 9358.7713 -9358.7713
1918 1867.2417 -2213.2492 -2213.2492 9436.8788 -9436.8788
Loop time of 0.179058 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811
1910 1859.6351 -2087.2665 -2087.2665 14043.107 -14043.107
1920 1770.2343 -2081.4782 -2081.4782 13428.334 -13428.334
1930 1723.8667 -2078.4749 -2078.4749 12059.363 -12059.363
1940 1716.7834 -2077.9708 -2077.9708 11370.549 -11370.549
1950 1731.1864 -2078.79 -2078.79 11574.461 -11574.461
1960 1796.6201 -2082.9305 -2082.9305 12663.746 -12663.746
1970 1773.3257 -2081.2032 -2081.2032 13670.843 -13670.843
1980 1852.2384 -2086.2466 -2086.2466 14369.346 -14369.346
1990 1870.3277 -2087.3396 -2087.3396 15639.515 -15639.515
2000 1861.4149 -2086.761 -2086.761 15563.494 -15563.494
Loop time of 0.920351 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2000 1861.4149 -2086.761 -2086.761 15563.494 -15563.494
2010 1861.4149 -2212.7146 -2212.7146 9362.873 -9362.873
2017 1861.4149 -2213.2734 -2213.2734 9400.4083 -9400.4083
Loop time of 0.161563 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2000 1861.4149 -2082.3657 -2082.3657 14274.358 -14274.358
2010 1831.2986 -2080.4556 -2080.4556 14756.051 -14756.051
2020 1859.2918 -2082.4295 -2082.4295 13912.973 -13912.973
2030 1865.7779 -2083.0436 -2083.0436 13519.013 -13519.013
2040 1814.5902 -2079.9034 -2079.9034 13243.151 -13243.151
2050 1832.763 -2081.3588 -2081.3588 12475.381 -12475.381
2060 1821.2804 -2080.8725 -2080.8725 12926.71 -12926.71
2070 1799.7662 -2079.7283 -2079.7283 13346.228 -13346.228
2080 1798.1605 -2079.8851 -2079.8851 11203.462 -11203.462
2090 1788.0709 -2079.4657 -2079.4657 10582.009 -10582.009
2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933
Loop time of 0.900181 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933
2110 1758.6297 -2211.7125 -2211.7125 8525.11 -8525.11
2118 1758.6297 -2213.235 -2213.235 8694.0911 -8694.0911
Loop time of 0.181373 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933
2110 1779.7559 -2082.5887 -2082.5887 12240.989 -12240.989
2120 1759.3862 -2080.0569 -2080.0569 12240.148 -12240.148
2130 1863.3933 -2084.401 -2084.401 12709.478 -12709.478
2140 1842.6154 -2087.4201 -2087.4201 11302.478 -11302.478
2150 1714.9002 -2082.0011 -2082.0011 11284.453 -11284.453
2160 1844.529 -2085.1133 -2085.1133 12071.977 -12071.977
2170 1817.914 -2086.5044 -2086.5044 11801.558 -11801.558
2180 1780.2708 -2085.4337 -2085.4337 11792.946 -11792.946
2190 1862.9279 -2089.8433 -2089.8433 11097.493 -11097.493
2200 1763.586 -2087.7319 -2087.7319 11053.381 -11053.381
Loop time of 0.896703 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2100 1763.586 -2087.7319 -2087.7319 11053.381 -11053.381
2110 1744.9165 -2086.7563 -2086.7563 11230.879 -11230.879
2120 1753.8466 -2087.5557 -2087.5557 10791.792 -10791.792
2130 1724.0891 -2085.7429 -2085.7429 11051.996 -11051.996
2140 1732.5017 -2086.3652 -2086.3652 11452.772 -11452.772
2150 1775.2262 -2089.1829 -2089.1829 10740.367 -10740.367
2160 1689.4481 -2083.4547 -2083.4547 10786.784 -10786.784
2170 1705.0501 -2084.2879 -2084.2879 10244.234 -10244.234
2180 1797.351 -2090.037 -2090.037 9378.6057 -9378.6057
2190 1702.7978 -2083.3581 -2083.3581 10293.561 -10293.561
2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33
Loop time of 0.862608 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33
2210 1728.7039 -2211.9759 -2211.9759 8365.3335 -8365.3335
2218 1728.7039 -2213.2882 -2213.2882 8486.3907 -8486.3907
Loop time of 0.206835 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33
2210 1782.0701 -2087.2243 -2087.2243 11429.168 -11429.168
2220 1744.1748 -2083.7952 -2083.7952 12229.152 -12229.152
2230 1769.1904 -2084.3584 -2084.3584 12371.366 -12371.366
2240 1840.6127 -2087.8195 -2087.8195 11593.63 -11593.63
2250 1811.1768 -2084.5745 -2084.5745 11663.525 -11663.525
2260 1785.7264 -2081.617 -2081.617 12408.245 -12408.245
2270 1825.3331 -2082.9592 -2082.9592 12859.211 -12859.211
2280 1852.3907 -2083.5404 -2083.5404 11863.396 -11863.396
2290 1800.0114 -2079.0271 -2079.0271 11263.199 -11263.199
2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976
Loop time of 0.894073 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976
2310 1800.5241 -2212.3382 -2212.3382 8893.6756 -8893.6756
2319 1800.5241 -2213.3057 -2213.3057 8978.0688 -8978.0688
Loop time of 0.18908 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976
2310 1845.9726 -2080.2977 -2080.2977 11021.907 -11021.907
2320 1821.3994 -2077.9714 -2077.9714 10708.504 -10708.504
2330 1833.9572 -2078.2191 -2078.2191 12043.565 -12043.565
2340 1864.8516 -2079.7807 -2079.7807 12655.764 -12655.764
2350 1849.3181 -2078.3984 -2078.3984 13041.646 -13041.646
2360 1869.0288 -2079.4589 -2079.4589 12226.177 -12226.177
2370 1844.389 -2077.692 -2077.692 11982.553 -11982.553
2380 1819.6703 -2075.994 -2075.994 11663.362 -11663.362
2390 1874.3666 -2079.5739 -2079.5739 11455.638 -11455.638
2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545
Loop time of 0.855519 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545
2410 1938.1832 -2212.2914 -2212.2914 9835.174 -9835.174
2418 1938.1832 -2213.2897 -2213.2897 9922.8468 -9922.8468
Loop time of 0.199836 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545
2410 1830.6356 -2076.9996 -2076.9996 11456.198 -11456.198
2420 1812.2788 -2076.0596 -2076.0596 11071.939 -11071.939
2430 1820.3037 -2076.8651 -2076.8651 10471.973 -10471.973
2440 1755.562 -2072.8619 -2072.8619 10984.946 -10984.946
2450 1777.5324 -2074.526 -2074.526 11467.187 -11467.187
2460 1858.2972 -2080.0589 -2080.0589 11512.422 -11512.422
2470 1840.7125 -2079.1535 -2079.1535 12850.566 -12850.566
2480 1831.4164 -2078.8534 -2078.8534 13154.621 -13154.621
2490 1874.7179 -2082.0814 -2082.0814 12789.634 -12789.634
2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342
Loop time of 0.890432 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342
2510 1883.018 -2212.3799 -2212.3799 9468.081 -9468.081
2519 1883.018 -2213.3057 -2213.3057 9545.3946 -9545.3946
Loop time of 0.22083 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342
2510 1842.123 -2080.9921 -2080.9921 12584.315 -12584.315
2520 1839.0528 -2081.4412 -2081.4412 12069.349 -12069.349
2530 1833.9523 -2081.8194 -2081.8194 11269.223 -11269.223
2540 1789.755 -2079.6494 -2079.6494 11271 -11271
2550 1815.5867 -2082.0969 -2082.0969 10990.108 -10990.108
2560 1849.159 -2085.1016 -2085.1016 11174.692 -11174.692
2570 1779.4174 -2081.3184 -2081.3184 11317.309 -11317.309
2580 1735.8237 -2079.2032 -2079.2032 10750.403 -10750.403
2590 1737.6605 -2079.9854 -2079.9854 10148.558 -10148.558
2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415
Loop time of 0.869612 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415
2610 1746.3111 -2212.1275 -2212.1275 8524.2257 -8524.2257
2618 1746.3111 -2213.2771 -2213.2771 8605.7753 -8605.7753
Loop time of 0.239325 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415
2610 1738.3477 -2081.0933 -2081.0933 9889.9985 -9889.9985
2620 1734.7353 -2081.256 -2081.256 10910.173 -10910.173
2630 1758.6716 -2083.1526 -2083.1526 12061.393 -12061.393
2640 1805.4967 -2086.5137 -2086.5137 11990.898 -11990.898
2650 1826.2785 -2088.164 -2088.164 11525.827 -11525.827
2660 1813.9158 -2087.6686 -2087.6686 10871.082 -10871.082
2670 1759.5986 -2084.4107 -2084.4107 10404.604 -10404.604
2680 1723.2046 -2082.2894 -2082.2894 10328.836 -10328.836
2690 1715.8255 -2081.9911 -2081.9911 10757.711 -10757.711
2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633
Loop time of 0.901982 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633
2710 1737.1938 -2212.2454 -2212.2454 8473.7099 -8473.7099
2718 1737.1938 -2213.2663 -2213.2663 8540.9402 -8540.9402
Loop time of 0.198383 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633
2710 1733.7983 -2083.2737 -2083.2737 10611.674 -10611.674
2720 1813.2816 -2088.4611 -2088.4611 11347.089 -11347.089
2730 1801.9637 -2087.6437 -2087.6437 12313.911 -12313.911
2740 1752.4068 -2084.2968 -2084.2968 13342.334 -13342.334
2750 1816.5437 -2088.4018 -2088.4018 13666.553 -13666.553
2760 1860.8669 -2091.1979 -2091.1979 13192.676 -13192.676
2770 1819.0796 -2088.372 -2088.372 12084.254 -12084.254
2780 1760.2052 -2084.4429 -2084.4429 10694.87 -10694.87
2790 1703.6948 -2080.6063 -2080.6063 10741.392 -10741.392
2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662
Loop time of 0.914226 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662
2810 1732.6339 -2212.105 -2212.105 8455.4743 -8455.4743
2817 1732.6339 -2213.255 -2213.255 8507.5073 -8507.5073
Loop time of 0.159918 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662
2810 1757.5174 -2083.5476 -2083.5476 10434.673 -10434.673
2820 1689.8298 -2078.5726 -2078.5726 10596.803 -10596.803
2830 1722.2852 -2080.0012 -2080.0012 11021.033 -11021.033
2840 1842.2617 -2086.9543 -2086.9543 11718.846 -11718.846
2850 1870.9006 -2087.7326 -2087.7326 12721.231 -12721.231
2860 1787.7562 -2081.1109 -2081.1109 12579.438 -12579.438
2870 1789.7706 -2080.0443 -2080.0443 11233.481 -11233.481
2880 1882.1399 -2084.8233 -2084.8233 10563.646 -10563.646
2890 1858.6458 -2081.9833 -2081.9833 11662.842 -11662.842
2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829
Loop time of 0.909715 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829
2910 1813.8041 -2211.4623 -2211.4623 8911.9781 -8911.9781
2920 1813.8041 -2213.2995 -2213.2995 9072.3562 -9072.3562
2921 1813.8041 -2213.3161 -2213.3161 9072.7585 -9072.7585
Loop time of 0.203321 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829
2910 1860.9581 -2079.8735 -2079.8735 10644.997 -10644.997
2920 1806.1711 -2075.2749 -2075.2749 9959.4243 -9959.4243
2930 1727.6581 -2069.2228 -2069.2228 10328.597 -10328.597
2940 1772.4291 -2071.315 -2071.315 10348.141 -10348.141
2950 1854.1934 -2075.8498 -2075.8498 11330.357 -11330.357
2960 1925.6772 -2079.8404 -2079.8404 11569.691 -11569.691
2970 1866.2044 -2075.3923 -2075.3923 11223.131 -11223.131
2980 1868.3821 -2075.1798 -2075.1798 11614.694 -11614.694
2990 1919.3002 -2078.3088 -2078.3088 11849.294 -11849.294
3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301
Loop time of 0.920684 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 Mbytes
Step Temp PotEng pe Press press
3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301
3021 1885.2496 -2213.3199 -2213.3199 9564.596 -9564.596
Loop time of 0.227642 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301
Loop time of 27.0459 on 1 procs for 21 steps with 511 atoms
PRD stats:
Dephase time (%) = 3.61231 (13.3562)
Dynamics time (%) = 18.3583 (67.8783)
Quench time (%) = 3.82011 (14.1246)
Other time (%) = 0.50999 (1.88564)
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: 13350 ave 13350 max 13350 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13350
Ave neighs/atom = 26.1252
Neighbor list builds = 96
Dangerous builds = 0
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