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LAMMPS (10 Jan 2012)
Processor partition = 1
# 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
#log none
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 MPI 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 temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 100
Memory usage per processor = 2.02216 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
20 590.09928 -2131.1531 0 -2092.2521 12113.964
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
40 724.76581 -2137.281 0 -2089.5025 5999.4372
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
60 960.70653 -2150.7394 0 -2087.407 5687.324
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
80 796.82286 -2137.1227 0 -2084.5941 11307.153
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
100 1083.0647 -2152.0805 0 -2080.682 12015.018
Loop time of 0.199531 on 1 procs for 100 steps with 511 atoms
Pair time (%) = 0.195381 (97.92)
Neigh time (%) = 0.00138903 (0.696146)
Comm time (%) = 0.000852823 (0.427414)
Outpt time (%) = 6.96182e-05 (0.034891)
Other time (%) = 0.00183868 (0.921504)
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: 13996 ave 13996 max 13996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13996
Ave neighs/atom = 27.3894
Neighbor list builds = 2
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
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:199)
Memory usage per processor = 3.73877 Mbytes
Step Temp PotEng pe Press press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593
119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722
Loop time of 0.05426 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1407.6264 -2123.5255 -2123.5255 16796.664 -16796.664
120 1740.5244 -2117.1258 -2117.1258 18709.166 -18709.166
130 1713.1995 -2109.2989 -2109.2989 18919.818 -18919.818
140 1779.4809 -2106.0183 -2106.0183 18935.633 -18935.633
150 1774.6703 -2102.5814 -2102.5814 18566.259 -18566.259
160 1764.4555 -2098.5966 -2098.5966 18247.113 -18247.113
170 1807.273 -2097.5073 -2097.5073 19262.305 -19262.305
180 1802.9051 -2096.2207 -2096.2207 18967.398 -18967.398
190 1818.8653 -2096.042 -2096.042 18419.673 -18419.673
200 1807.602 -2095.1974 -2095.1974 18165.399 -18165.399
Loop time of 0.219425 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
100 1807.602 -2095.1974 -2095.1974 18165.399 -18165.399
110 1745.3032 -2089.8161 -2089.8161 17154.684 -17154.684
120 1759.657 -2089.5011 -2089.5011 15296.251 -15296.251
130 1716.433 -2085.3645 -2085.3645 14320.132 -14320.132
140 1665.0731 -2080.6773 -2080.6773 13663.224 -13663.224
150 1673.2986 -2079.8264 -2079.8264 13049.78 -13049.78
160 1748.3061 -2083.2698 -2083.2698 13797.007 -13797.007
170 1765.6267 -2082.8476 -2082.8476 15017.251 -15017.251
180 1819.2949 -2084.8604 -2084.8604 15341.074 -15341.074
190 1856.6017 -2085.841 -2085.841 15232.338 -15232.338
200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
Loop time of 0.227457 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
222 1837.7362 -2213.2958 -2213.2958 9231.1053 -9231.1053
Loop time of 0.051192 on 1 procs for 22 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
210 1840.6293 -2082.2033 -2082.2033 14844.948 -14844.948
220 1876.4513 -2083.4211 -2083.4211 14044.573 -14044.573
230 1830.1329 -2079.331 -2079.331 13271.066 -13271.066
240 1796.9539 -2076.207 -2076.207 13181.701 -13181.701
250 1815.7837 -2076.5264 -2076.5264 13920.64 -13920.64
260 1864.2627 -2078.8288 -2078.8288 14446.65 -14446.65
270 1823.3876 -2075.3079 -2075.3079 14537.612 -14537.612
280 1819.1185 -2074.2612 -2074.2612 14161.795 -14161.795
290 1917.7731 -2080.0422 -2080.0422 14106.458 -14106.458
300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
Loop time of 0.227711 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
320 1873.3899 -2213.3069 -2213.3069 9479.7746 -9479.7746
Loop time of 0.0571289 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
310 1774.8865 -2074.3353 -2074.3353 15109.591 -15109.591
320 1909.8713 -2081.0651 -2081.0651 14297.983 -14297.983
330 1831.1736 -2082.648 -2082.648 13911.946 -13911.946
340 1782.9014 -2081.0633 -2081.0633 12948.277 -12948.277
350 1824.5061 -2082.2008 -2082.2008 12862.649 -12862.649
360 1872.7321 -2086.5367 -2086.5367 12420.995 -12420.995
370 1688.5932 -2078.7564 -2078.7564 11683.93 -11683.93
380 1864.9804 -2082.5641 -2082.5641 11669.845 -11669.845
390 1781.3406 -2080.8891 -2080.8891 11392.404 -11392.404
400 1754.9942 -2077.4471 -2077.4471 11538.936 -11538.936
Loop time of 0.227479 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
300 1754.9942 -2077.4471 -2077.4471 11538.936 -11538.936
310 1849.1709 -2083.1493 -2083.1493 11171.322 -11171.322
320 1830.1419 -2081.4047 -2081.4047 11369.031 -11369.031
330 1763.0288 -2076.5299 -2076.5299 12094.669 -12094.669
340 1878.1833 -2083.6662 -2083.6662 13264.506 -13264.506
350 1917.2697 -2085.8435 -2085.8435 13291.842 -13291.842
360 1795.9824 -2077.5749 -2077.5749 13016.539 -13016.539
370 1837.3619 -2080.0809 -2080.0809 11654.708 -11654.708
380 1885.8321 -2083.0993 -2083.0993 10923.765 -10923.765
390 1745.3951 -2073.7224 -2073.7224 11432.075 -11432.075
400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
Loop time of 0.227269 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
420 1739.6563 -2213.2706 -2213.2706 8556.9364 -8556.9364
Loop time of 0.0570951 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
410 1865.528 -2081.2965 -2081.2965 11369.72 -11369.72
420 1817.039 -2077.9231 -2077.9231 12284.358 -12284.358
430 1841.0037 -2079.3779 -2079.3779 12199.662 -12199.662
440 1933.3949 -2085.4168 -2085.4168 12571.997 -12571.997
450 1824.2691 -2078.3022 -2078.3022 12475.107 -12475.107
460 1742.7526 -2073.0352 -2073.0352 13123.36 -13123.36
470 1904.6385 -2083.8117 -2083.8117 12367.287 -12367.287
480 1900.8084 -2083.7693 -2083.7693 11586.764 -11586.764
490 1765.8738 -2075.1817 -2075.1817 11148.626 -11148.626
500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
Loop time of 0.226688 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
520 1818.1562 -2213.3028 -2213.3028 9100.7638 -9100.7638
Loop time of 0.0549002 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
510 1855.4317 -2081.7363 -2081.7363 10646.37 -10646.37
520 1767.2976 -2076.3 -2076.3 11298.884 -11298.884
530 1800.7868 -2078.8762 -2078.8762 10799.285 -10799.285
540 1817.9627 -2080.3797 -2080.3797 10703.952 -10703.952
550 1790.4703 -2078.9532 -2078.9532 11128.572 -11128.572
560 1808.189 -2080.5096 -2080.5096 10652.116 -10652.116
570 1830.4747 -2082.3843 -2082.3843 10627.271 -10627.271
580 1816.8801 -2081.9375 -2081.9375 10664.365 -10664.365
590 1746.6186 -2077.7546 -2077.7546 11742.416 -11742.416
600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
Loop time of 0.227686 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
620 1761.9264 -2213.3164 -2213.3164 8715.1081 -8715.1081
Loop time of 0.050616 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
610 1830.7639 -2084.073 -2084.073 11771.278 -11771.278
620 1769.7037 -2080.4252 -2080.4252 11979.886 -11979.886
630 1822.9172 -2084.3132 -2084.3132 11300.932 -11300.932
640 1824.3493 -2084.8166 -2084.8166 10829.863 -10829.863
650 1733.4412 -2079.2284 -2079.2284 11599.031 -11599.031
660 1789.5315 -2083.281 -2083.281 12317.055 -12317.055
670 1854.9044 -2087.957 -2087.957 12396.242 -12396.242
680 1770.0585 -2082.762 -2082.762 12312.359 -12312.359
690 1791.3498 -2084.5474 -2084.5474 11710.405 -11710.405
700 1879.1336 -2090.7525 -2090.7525 10706.781 -10706.781
Loop time of 0.227343 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
700 1879.1336 -2090.7525 -2090.7525 10706.781 -10706.781
718 1879.1336 -2213.3003 -2213.3003 9517.1887 -9517.1887
Loop time of 0.046087 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
700 1879.1336 -2088.3939 -2088.3939 12889.204 -12889.204
710 1814.1237 -2084.5974 -2084.5974 12285.032 -12285.032
720 1755.5486 -2081.2365 -2081.2365 12206.775 -12206.775
730 1775.9721 -2083.0461 -2083.0461 12733.094 -12733.094
740 1774.9985 -2083.4078 -2083.4078 12653.923 -12653.923
750 1775.7013 -2083.8599 -2083.8599 12379.764 -12379.764
760 1776.7454 -2084.2994 -2084.2994 12627.379 -12627.379
770 1819.9834 -2087.5129 -2087.5129 11631.061 -11631.061
780 1809.3834 -2087.2039 -2087.2039 11047.665 -11047.665
790 1714.0167 -2081.2937 -2081.2937 11340.179 -11340.179
800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
Loop time of 0.227306 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
818 1712.7589 -2213.2955 -2213.2955 8376.1803 -8376.1803
Loop time of 0.0474691 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
810 1792.7684 -2082.4358 -2082.4358 13429.873 -13429.873
820 1739.1918 -2078.6129 -2078.6129 13178.104 -13178.104
830 1864.638 -2083.0747 -2083.0747 12836.897 -12836.897
840 1765.781 -2081.0309 -2081.0309 13384.756 -13384.756
850 1752.7636 -2078.0967 -2078.0967 14021.396 -14021.396
860 1855.6782 -2081.935 -2081.935 13079.266 -13079.266
870 1819.6679 -2083.4249 -2083.4249 12377.61 -12377.61
880 1847.0607 -2086.7402 -2086.7402 13476.796 -13476.796
890 1788.2771 -2086.2175 -2086.2175 12947.672 -12947.672
900 1765.1941 -2084.1493 -2084.1493 12560.819 -12560.819
Loop time of 0.225055 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
800 1765.1941 -2084.1493 -2084.1493 12560.819 -12560.819
810 1817.715 -2087.8364 -2087.8364 11341.557 -11341.557
820 1719.0788 -2081.5392 -2081.5392 10897.597 -10897.597
830 1676.1893 -2078.8268 -2078.8268 11397.802 -11397.802
840 1780.9587 -2085.7277 -2085.7277 10862.292 -10862.292
850 1819.7436 -2088.2381 -2088.2381 11156.469 -11156.469
860 1718.1718 -2081.4821 -2081.4821 12556.104 -12556.104
870 1759.3307 -2084.0658 -2084.0658 13115.925 -13115.925
880 1878.3559 -2091.7336 -2091.7336 12178.258 -12178.258
890 1807.6117 -2086.9376 -2086.9376 11895.674 -11895.674
900 1746.8208 -2082.8174 -2082.8174 11298.18 -11298.18
Loop time of 0.226523 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
900 1746.8208 -2082.8174 -2082.8174 11298.18 -11298.18
920 1746.8208 -2213.2983 -2213.2983 8611.3134 -8611.3134
Loop time of 0.0547321 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
900 1746.8208 -2081.8053 -2081.8053 12812.552 -12812.552
910 1792.6751 -2084.6689 -2084.6689 12725.248 -12725.248
920 1789.7336 -2084.2674 -2084.2674 11813.766 -11813.766
930 1783.4345 -2083.6379 -2083.6379 11831.318 -11831.318
940 1713.795 -2078.7772 -2078.7772 11723.525 -11723.525
950 1711.3789 -2078.256 -2078.256 11640.181 -11640.181
960 1711.9374 -2077.7861 -2077.7861 12079.854 -12079.854
970 1759.9375 -2080.3175 -2080.3175 12605.261 -12605.261
980 1794.9009 -2081.8774 -2081.8774 13293.854 -13293.854
990 1839.5283 -2084.0415 -2084.0415 14232.329 -14232.329
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
Loop time of 0.228535 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
1018 1891.8985 -2213.3115 -2213.3115 9611.9555 -9611.9555
Loop time of 0.0493231 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
1010 1807.931 -2085.4113 -2085.4113 13673.347 -13673.347
1020 1848.8179 -2087.9387 -2087.9387 12159.14 -12159.14
1030 1783.9124 -2086.2028 -2086.2028 12085.317 -12085.317
1040 1802.125 -2085.6618 -2085.6618 13060.527 -13060.527
1050 1866.9247 -2089.4183 -2089.4183 12550.017 -12550.017
1060 1727.9726 -2084.048 -2084.048 12894.09 -12894.09
1070 1797.1898 -2083.1976 -2083.1976 13473.224 -13473.224
1080 1798.1026 -2082.3986 -2082.3986 13076.343 -13076.343
1090 1902.6166 -2088.501 -2088.501 13792.144 -13792.144
1100 1698.3979 -2081.1883 -2081.1883 12986.81 -12986.81
Loop time of 0.224829 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1000 1698.3979 -2081.1883 -2081.1883 12986.81 -12986.81
1010 1750.2024 -2083.9278 -2083.9278 12435.817 -12435.817
1020 1790.2529 -2085.7919 -2085.7919 12295.779 -12295.779
1030 1770.1234 -2083.6823 -2083.6823 12925.751 -12925.751
1040 1766.3321 -2082.6385 -2082.6385 13147.877 -13147.877
1050 1791.6431 -2083.5004 -2083.5004 13631.61 -13631.61
1060 1829.9027 -2085.2288 -2085.2288 14240.689 -14240.689
1070 1859.399 -2086.4419 -2086.4419 14082.458 -14082.458
1080 1885.6176 -2087.5558 -2087.5558 14640.987 -14640.987
1090 1886.2609 -2087.1345 -2087.1345 15532.317 -15532.317
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
Loop time of 0.226567 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
1118 1790.9433 -2213.2987 -2213.2987 8913.1864 -8913.1864
Loop time of 0.047663 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
1110 1814.3939 -2081.769 -2081.769 13689.839 -13689.839
1120 1833.7192 -2082.7815 -2082.7815 13519.243 -13519.243
1130 1796.837 -2080.1348 -2080.1348 14072.965 -14072.965
1140 1818.7494 -2081.3921 -2081.3921 13916.101 -13916.101
1150 1818.9994 -2081.2488 -2081.2488 13140.548 -13140.548
1160 1761.0556 -2077.2848 -2077.2848 13308.506 -13308.506
1170 1805.8494 -2080.0847 -2080.0847 13471.127 -13471.127
1180 1865.5836 -2083.8741 -2083.8741 14278.524 -14278.524
1190 1890.5694 -2085.4621 -2085.4621 15255.857 -15255.857
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
Loop time of 0.228073 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
1219 1871.5608 -2213.3158 -2213.3158 9468.276 -9468.276
Loop time of 0.0486791 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
1210 1868.7203 -2084.2286 -2084.2286 14757.029 -14757.029
1220 1845.9795 -2082.9747 -2082.9747 13416.768 -13416.768
1230 1721.0072 -2074.9829 -2074.9829 12653.426 -12653.426
1240 1728.2984 -2075.6335 -2075.6335 11904.94 -11904.94
1250 1760.6468 -2077.838 -2077.838 12363.743 -12363.743
1260 1790.6407 -2079.8354 -2079.8354 13772.489 -13772.489
1270 1855.4774 -2084.1181 -2084.1181 14259.348 -14259.348
1280 1909.5179 -2087.7772 -2087.7772 14969.305 -14969.305
1290 1843.272 -2083.6147 -2083.6147 15655.108 -15655.108
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
Loop time of 0.227671 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
1320 1850.0586 -2213.3195 -2213.3195 9322.6568 -9322.6568
Loop time of 0.052906 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
1310 1901.2957 -2088.0828 -2088.0828 14348.338 -14348.338
1320 1845.8424 -2084.9061 -2084.9061 13222.237 -13222.237
1330 1703.2439 -2075.9846 -2075.9846 13160.468 -13160.468
1340 1759.3432 -2080.0715 -2080.0715 12678.444 -12678.444
1350 1848.0856 -2086.283 -2086.283 12513.213 -12513.213
1360 1766.9936 -2081.3221 -2081.3221 13413.575 -13413.575
1370 1759.0589 -2081.1569 -2081.1569 14027.4 -14027.4
1380 1854.7078 -2087.8131 -2087.8131 13488.284 -13488.284
1390 1861.4274 -2088.694 -2088.694 13755.794 -13755.794
1400 1786.8881 -2084.3111 -2084.3111 14765.79 -14765.79
Loop time of 0.227602 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1400 1786.8881 -2084.3111 -2084.3111 14765.79 -14765.79
1418 1786.8881 -2213.2846 -2213.2846 8886.069 -8886.069
Loop time of 0.0461481 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1400 1786.8881 -2083.1407 -2083.1407 12641.043 -12641.043
1410 1812.2443 -2085.4259 -2085.4259 13130.596 -13130.596
1420 1781.5601 -2084.1148 -2084.1148 13794.095 -13794.095
1430 1816.6843 -2087.3261 -2087.3261 14262.13 -14262.13
1440 1776.0284 -2085.8037 -2085.8037 13506.678 -13506.678
1450 1747.7998 -2085.4471 -2085.4471 13056.821 -13056.821
1460 1778.5134 -2089.39 -2089.39 13266.78 -13266.78
1470 1840.1712 -2095.8688 -2095.8688 13524.008 -13524.008
1480 1746.1558 -2092.2341 -2092.2341 12369.096 -12369.096
1490 1661.5852 -2088.7904 -2088.7904 11360.287 -11360.287
1500 1655.5694 -2089.9177 -2089.9177 10972.565 -10972.565
Loop time of 0.227244 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1500 1655.5694 -2089.9177 -2089.9177 10972.565 -10972.565
1519 1655.5694 -2213.2819 -2213.2819 7982.3333 -7982.3333
Loop time of 0.0530219 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1500 1655.5694 -2088.1491 -2088.1491 12266.426 -12266.426
1510 1858.3169 -2102.6683 -2102.6683 11486.74 -11486.74
1520 1589.6231 -2085.7524 -2085.7524 12341.834 -12341.834
1530 1569.3501 -2084.7933 -2084.7933 11907.599 -11907.599
1540 1796.1688 -2099.8918 -2099.8918 10462.273 -10462.273
1550 1603.8116 -2087.2233 -2087.2233 11406.623 -11406.623
1560 1542.9429 -2083.0325 -2083.0325 12076.743 -12076.743
1570 1817.7406 -2100.7606 -2100.7606 11813.995 -11813.995
1580 1646.4361 -2088.9642 -2088.9642 13492.322 -13492.322
1590 1632.6599 -2087.4811 -2087.4811 14603.481 -14603.481
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
Loop time of 0.225425 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
1619 2009.4138 -2213.2965 -2213.2965 10413.156 -10413.156
Loop time of 0.0541222 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
1610 1697.1733 -2080.6515 -2080.6515 12137.525 -12137.525
1620 1884.5359 -2085.4978 -2085.4978 12301.761 -12301.761
1630 1799.0114 -2084.7875 -2084.7875 13001.402 -13001.402
1640 1822.4374 -2085.6471 -2085.6471 12188.808 -12188.808
1650 1813.8575 -2085.9718 -2085.9718 11877.305 -11877.305
1660 1784.9861 -2084.4001 -2084.4001 12331.077 -12331.077
1670 1847.3065 -2086.9388 -2086.9388 13451.768 -13451.768
1680 1758.4974 -2083.6409 -2083.6409 12744.573 -12744.573
1690 1865.6773 -2087.3989 -2087.3989 13885.825 -13885.825
1700 1807.1864 -2087.345 -2087.345 12271.996 -12271.996
Loop time of 0.224672 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1600 1807.1864 -2087.345 -2087.345 12271.996 -12271.996
1610 1781.1589 -2085.0991 -2085.0991 11779.473 -11779.473
1620 1751.0492 -2082.5729 -2082.5729 12098.338 -12098.338
1630 1750.1596 -2081.9145 -2081.9145 11669.766 -11669.766
1640 1799.536 -2084.5103 -2084.5103 12073.924 -12073.924
1650 1788.3038 -2083.0848 -2083.0848 12401.815 -12401.815
1660 1706.9461 -2077.0226 -2077.0226 11867.225 -11867.225
1670 1769.7603 -2080.398 -2080.398 11782.054 -11782.054
1680 1855.9414 -2085.2452 -2085.2452 11953.771 -11953.771
1690 1794.599 -2080.4156 -2080.4156 12986.207 -12986.207
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
Loop time of 0.226852 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
1717 1796.6882 -2213.286 -2213.286 8952.1586 -8952.1586
Loop time of 0.041991 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
1710 1908.9407 -2086.4998 -2086.4998 13426.557 -13426.557
1720 1895.1818 -2084.9898 -2084.9898 14259.836 -14259.836
1730 1821.3737 -2079.6705 -2079.6705 14430.721 -14430.721
1740 1891.4293 -2083.9221 -2083.9221 12809.819 -12809.819
1750 1839.7569 -2080.2332 -2080.2332 12449.372 -12449.372
1760 1742.4817 -2073.6038 -2073.6038 12438.333 -12438.333
1770 1747.721 -2073.6808 -2073.6808 12684.968 -12684.968
1780 1840.5898 -2079.4792 -2079.4792 12821.365 -12821.365
1790 1835.8529 -2078.8524 -2078.8524 12445.058 -12445.058
1800 1839.1137 -2078.7997 -2078.7997 12888.228 -12888.228
Loop time of 0.229047 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1800 1839.1137 -2078.7997 -2078.7997 12888.228 -12888.228
1820 1839.1137 -2213.3043 -2213.3043 9252.8762 -9252.8762
Loop time of 0.053695 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1800 1839.1137 -2076.1141 -2076.1141 12851.856 -12851.856
1810 1847.1948 -2076.4193 -2076.4193 12095.243 -12095.243
1820 1852.6203 -2076.6095 -2076.6095 12588.549 -12588.549
1830 1834.9309 -2075.3368 -2075.3368 12532.297 -12532.297
1840 1781.6431 -2071.7471 -2071.7471 11609.17 -11609.17
1850 1762.9842 -2070.4212 -2070.4212 11879.69 -11879.69
1860 1835.9552 -2075.0851 -2075.0851 12540.983 -12540.983
1870 1921.2641 -2080.5952 -2080.5952 13447.361 -13447.361
1880 1908.7351 -2079.7868 -2079.7868 13484.028 -13484.028
1890 1893.6986 -2078.9917 -2078.9917 13954.252 -13954.252
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
Loop time of 0.229312 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
1921 1883.1217 -2213.3197 -2213.3197 9553.4902 -9553.4902
Loop time of 0.05761 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
1910 1784.5237 -2084.6905 -2084.6905 13389.919 -13389.919
1920 1731.1905 -2080.6963 -2080.6963 12970.939 -12970.939
1930 1850.3131 -2084.6718 -2084.6718 13719.542 -13719.542
1940 1831.2993 -2087.5516 -2087.5516 13434.958 -13434.958
1950 1743.2339 -2084.7246 -2084.7246 14362.929 -14362.929
1960 1853.8244 -2089.3655 -2089.3655 13929.842 -13929.842
1970 1699.1334 -2083.859 -2083.859 13684.756 -13684.756
1980 1812.1618 -2085.8552 -2085.8552 14478.969 -14478.969
1990 1802.7775 -2087.2555 -2087.2555 14695.415 -14695.415
2000 1839.2685 -2091.105 -2091.105 14707.233 -14707.233
Loop time of 0.226889 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1900 1839.2685 -2091.105 -2091.105 14707.233 -14707.233
1910 1758.6133 -2087.016 -2087.016 13616.046 -13616.046
1920 1700.711 -2084.2588 -2084.2588 12824.655 -12824.655
1930 1751.7857 -2088.5085 -2088.5085 12349.562 -12349.562
1940 1754.9537 -2089.478 -2089.478 12280.371 -12280.371
1950 1685.603 -2085.509 -2085.509 13197.034 -13197.034
1960 1713.2304 -2087.7626 -2087.7626 13267.547 -13267.547
1970 1760.9078 -2091.2137 -2091.2137 13458.047 -13458.047
1980 1752.4605 -2090.8824 -2090.8824 14025.525 -14025.525
1990 1783.2844 -2093.0833 -2093.0833 13878.972 -13878.972
2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
Loop time of 0.226081 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
2017 1795.4952 -2213.2891 -2213.2891 8939.1137 -8939.1137
Loop time of 0.0416958 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
2010 1716.471 -2088.9279 -2088.9279 13720.493 -13720.493
2020 1648.4001 -2084.439 -2084.439 13359.443 -13359.443
2030 1677.6114 -2086.2033 -2086.2033 13113.177 -13113.177
2040 1698.0201 -2087.2241 -2087.2241 13276.862 -13276.862
2050 1732.5808 -2089.0495 -2089.0495 13460.966 -13460.966
2060 1779.8938 -2091.6181 -2091.6181 13393.474 -13393.474
2070 1764.0047 -2089.9669 -2089.9669 14040.691 -14040.691
2080 1777.9135 -2090.2448 -2090.2448 14162.157 -14162.157
2090 1772.5816 -2089.2159 -2089.2159 13499.045 -13499.045
2100 1714.5393 -2084.6691 -2084.6691 13396.984 -13396.984
Loop time of 0.228604 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
2100 1714.5393 -2084.6691 -2084.6691 13396.984 -13396.984
2118 1714.5393 -2213.2509 -2213.2509 8384.1471 -8384.1471
Loop time of 0.0485499 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2100 1714.5393 -2081.5748 -2081.5748 11032.46 -11032.46
Loop time of 7.15227 on 1 procs for 18 steps with 511 atoms
PRD stats:
Dephase time (%) = 1.34835 (18.852)
Dynamics time (%) = 4.549 (63.6021)
Quench time (%) = 1.01463 (14.1861)
Other time (%) = 0.0759022 (1.06123)
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: 13354 ave 13354 max 13354 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13354
Ave neighs/atom = 26.1331
Neighbor list builds = 95
Dangerous builds = 0
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