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LAMMPS (1 Feb 2014)
Processor partition = 0
# 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 = 2.0318 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 0.193601 on 1 procs for 100 steps with 511 atoms
Pair time (%) = 0.189505 (97.8843)
Neigh time (%) = 0.001369 (0.707125)
Comm time (%) = 0.000830412 (0.42893)
Outpt time (%) = 7.77245e-05 (0.0401467)
Other time (%) = 0.0018189 (0.939508)
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:201)
Memory usage per processor = 3.74841 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 0.0540199 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1453.2509 -2126.4979 -2126.4979 16449.583 -16449.583
120 1640.3958 -2113.5727 -2113.5727 18469.616 -18469.616
130 1765.8167 -2109.1554 -2109.1554 19438.152 -19438.152
140 1727.5983 -2102.4557 -2102.4557 18703.763 -18703.763
150 1873.8652 -2105.5049 -2105.5049 18700.015 -18700.015
160 1740.1521 -2099.9445 -2099.9445 17850.695 -17850.695
170 1854.5372 -2101.9702 -2101.9702 17723.367 -17723.367
180 1788.5252 -2099.7644 -2099.7644 17796.757 -17796.757
190 1782.0313 -2097.2111 -2097.2111 17085.932 -17085.932
200 1761.1774 -2093.3215 -2093.3215 16509.756 -16509.756
Loop time of 0.219058 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
100 1761.1774 -2093.3215 -2093.3215 16509.756 -16509.756
110 1739.6511 -2090.6077 -2090.6077 15948.63 -15948.63
120 1712.9864 -2087.5346 -2087.5346 16028.758 -16028.758
130 1632.023 -2080.8455 -2080.8455 16292.761 -16292.761
140 1733.3057 -2086.0742 -2086.0742 15090.31 -15090.31
150 1739.3938 -2084.9124 -2084.9124 15081.918 -15081.918
160 1656.2093 -2077.9071 -2077.9071 16611.003 -16611.003
170 1734.9792 -2081.5311 -2081.5311 16511.598 -16511.598
180 1867.0258 -2088.5786 -2088.5786 16517.663 -16517.663
190 1859.2979 -2086.5014 -2086.5014 15835.134 -15835.134
200 1868.7353 -2085.7395 -2085.7395 15039.302 -15039.302
Loop time of 0.226545 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
200 1868.7353 -2085.7395 -2085.7395 15039.302 -15039.302
216 1868.7353 -2213.2677 -2213.2677 9444.9178 -9444.9178
Loop time of 0.0423551 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
200 1868.7353 -2083.245 -2083.245 15572.348 -15572.348
210 1881.8867 -2082.857 -2082.857 15333.566 -15333.566
220 1935.757 -2085.3056 -2085.3056 15507.872 -15507.872
230 1912.3683 -2082.841 -2082.841 14338.661 -14338.661
240 1753.2588 -2071.6079 -2071.6079 13605.421 -13605.421
250 1728.2117 -2069.2341 -2069.2341 12820.588 -12820.588
260 1835.1212 -2075.4787 -2075.4787 11970.037 -11970.037
270 1760.8425 -2069.7609 -2069.7609 13431.399 -13431.399
280 1819.1145 -2072.7978 -2072.7978 13843.416 -13843.416
290 1931.6502 -2079.3975 -2079.3975 14257.316 -14257.316
300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
Loop time of 0.233078 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
318 1991.315 -2213.2946 -2213.2946 10290.671 -10290.671
Loop time of 0.0492001 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
310 1912.141 -2083.3513 -2083.3513 14100.457 -14100.457
320 1767.1362 -2080.7508 -2080.7508 13738.15 -13738.15
330 1893.2627 -2086.4709 -2086.4709 13308.437 -13308.437
340 1779.3615 -2084.7222 -2084.7222 11290.367 -11290.367
350 1840.5794 -2087.0052 -2087.0052 12245.306 -12245.306
360 1712.927 -2080.8869 -2080.8869 11630.287 -11630.287
370 1795.1829 -2080.1542 -2080.1542 11903.52 -11903.52
380 1828.9719 -2081.6588 -2081.6588 12611.779 -12611.779
390 1860.397 -2085.2626 -2085.2626 11645.979 -11645.979
400 1720.6814 -2079.6644 -2079.6644 10689.828 -10689.828
Loop time of 0.235478 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
300 1720.6814 -2079.6644 -2079.6644 10689.828 -10689.828
310 1717.6388 -2079.0268 -2079.0268 10581.957 -10581.957
320 1789.9235 -2083.2531 -2083.2531 11258.441 -11258.441
330 1764.9794 -2081.0181 -2081.0181 11462.171 -11462.171
340 1726.7798 -2077.8759 -2077.8759 11685.977 -11685.977
350 1794.5158 -2081.6454 -2081.6454 11583.204 -11583.204
360 1808.19 -2081.8003 -2081.8003 12387.732 -12387.732
370 1858.3457 -2084.3825 -2084.3825 13197.68 -13197.68
380 1906.8872 -2086.92 -2086.92 13054.839 -13054.839
390 1848.16 -2082.5114 -2082.5114 13515.286 -13515.286
400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
Loop time of 0.235724 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
417 1820.8925 -2213.2897 -2213.2897 9117.3067 -9117.3067
Loop time of 0.0444851 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
410 1847.8771 -2081.6391 -2081.6391 12838.569 -12838.569
420 1782.8346 -2076.9831 -2076.9831 12294.226 -12294.226
430 1758.055 -2074.9742 -2074.9742 11409.107 -11409.107
440 1849.7159 -2080.6063 -2080.6063 11615.729 -11615.729
450 1869.1231 -2081.506 -2081.506 12455.826 -12455.826
460 1790.313 -2075.9994 -2075.9994 13049.633 -13049.633
470 1815.1995 -2077.3516 -2077.3516 13045.061 -13045.061
480 1880.6611 -2081.396 -2081.396 11970.764 -11970.764
490 1815.7853 -2076.9102 -2076.9102 12251.974 -12251.974
500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
Loop time of 0.237723 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
517 1864.8064 -2213.2124 -2213.2124 9411.2128 -9411.2128
Loop time of 0.044066 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
510 1834.5308 -2077.9186 -2077.9186 12623.531 -12623.531
520 1821.9414 -2077.0496 -2077.0496 13905.708 -13905.708
530 1926.5524 -2083.9748 -2083.9748 14022.223 -14022.223
540 1900.0475 -2082.3932 -2082.3932 13519.516 -13519.516
550 1844.7474 -2079.0522 -2079.0522 13017.172 -13017.172
560 1851.9925 -2079.9135 -2079.9135 12830.136 -12830.136
570 1817.9413 -2078.1133 -2078.1133 12446.332 -12446.332
580 1765.4615 -2075.1011 -2075.1011 11172.734 -11172.734
590 1841.9645 -2080.5964 -2080.5964 11252.344 -11252.344
600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
Loop time of 0.232043 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
619 1832.5281 -2213.2705 -2213.2705 9195.2704 -9195.2704
Loop time of 0.0436239 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
610 1787.5429 -2078.0256 -2078.0256 13240.463 -13240.463
620 1823.7995 -2080.9486 -2080.9486 12375.051 -12375.051
630 1853.2062 -2083.4589 -2083.4589 12983.625 -12983.625
640 1834.2035 -2082.851 -2082.851 13067.13 -13067.13
650 1789.0195 -2080.5378 -2080.5378 12947.796 -12947.796
660 1805.2876 -2082.2756 -2082.2756 12528.317 -12528.317
670 1839.5253 -2085.2087 -2085.2087 12508.998 -12508.998
680 1819.135 -2084.6004 -2084.6004 12615.631 -12615.631
690 1742.0477 -2080.2199 -2080.2199 12867.541 -12867.541
700 1771.846 -2082.8491 -2082.8491 11627.605 -11627.605
Loop time of 0.225684 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
700 1771.846 -2082.8491 -2082.8491 11627.605 -11627.605
716 1771.846 -2213.2414 -2213.2414 8780.9495 -8780.9495
Loop time of 0.036298 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
700 1771.846 -2088.3939 -2088.3939 12152.346 -12152.346
710 1762.7562 -2088.4048 -2088.4048 11588.828 -11588.828
720 1677.307 -2083.3065 -2083.3065 10323.038 -10323.038
730 1638.8947 -2081.1322 -2081.1322 10662.708 -10662.708
740 1733.4188 -2087.5736 -2087.5736 11190.078 -11190.078
750 1745.235 -2088.4473 -2088.4473 12275.541 -12275.541
760 1799.948 -2092.108 -2092.108 13287.26 -13287.26
770 1805.9054 -2092.5319 -2092.5319 14221.436 -14221.436
780 1802.4038 -2092.3583 -2092.3583 13453.411 -13453.411
790 1728.5017 -2087.5173 -2087.5173 12749.412 -12749.412
800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
Loop time of 0.226421 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
817 1695.7727 -2213.2643 -2213.2643 8256.0666 -8256.0666
Loop time of 0.04529 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
810 1723.8878 -2077.4775 -2077.4775 14056.576 -14056.576
820 1819.4569 -2078.5591 -2078.5591 14126.224 -14126.224
830 1857.684 -2082.1666 -2082.1666 13988.119 -13988.119
840 1817.2451 -2083.1231 -2083.1231 13507.31 -13507.31
850 1801.7367 -2083.0485 -2083.0485 13398.987 -13398.987
860 1800.2129 -2082.8677 -2082.8677 13538.068 -13538.068
870 1829.4598 -2084.6232 -2084.6232 13353.506 -13353.506
880 1713.8058 -2078.7287 -2078.7287 12668.351 -12668.351
890 1801.1051 -2078.5303 -2078.5303 12620.955 -12620.955
900 1878.837 -2083.4562 -2083.4562 12162.469 -12162.469
Loop time of 0.227319 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
800 1878.837 -2083.4562 -2083.4562 12162.469 -12162.469
810 1875.9494 -2083.067 -2083.067 12404.086 -12404.086
820 1765.2324 -2075.6435 -2075.6435 12708.749 -12708.749
830 1805.1712 -2078.1447 -2078.1447 12187.198 -12187.198
840 1899.9714 -2084.2726 -2084.2726 12555.644 -12555.644
850 1823.6926 -2079.2062 -2079.2062 12933.086 -12933.086
860 1809.2646 -2078.2623 -2078.2623 11742.131 -11742.131
870 1909.7967 -2084.9627 -2084.9627 11229.754 -11229.754
880 1764.4244 -2075.5143 -2075.5143 11457.095 -11457.095
890 1771.6808 -2076.1399 -2076.1399 11453.854 -11453.854
900 1865.5698 -2082.4582 -2082.4582 11659.558 -11659.558
Loop time of 0.22751 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
900 1865.5698 -2082.4582 -2082.4582 11659.558 -11659.558
919 1865.5698 -2213.3124 -2213.3124 9426.4803 -9426.4803
Loop time of 0.0489779 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
900 1865.5698 -2081.8053 -2081.8053 13628.128 -13628.128
910 1841.8133 -2080.4515 -2080.4515 13654.3 -13654.3
920 1749.7144 -2074.6188 -2074.6188 12839.204 -12839.204
930 1821.6017 -2079.6013 -2079.6013 12167.782 -12167.782
940 1780.9248 -2077.1578 -2077.1578 12235.554 -12235.554
950 1762.8345 -2076.2012 -2076.2012 11833.919 -11833.919
960 1806.203 -2079.2727 -2079.2727 12022.387 -12022.387
970 1804.2459 -2079.3716 -2079.3716 12365.406 -12365.406
980 1761.8387 -2076.7964 -2076.7964 12458.703 -12458.703
990 1836.2958 -2081.9304 -2081.9304 12598.164 -12598.164
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
Loop time of 0.227019 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
1017 1865.0257 -2213.2668 -2213.2668 9416.317 -9416.317
Loop time of 0.0422699 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
1010 1761.782 -2083.3408 -2083.3408 12613.089 -12613.089
1020 1770.1696 -2081.6751 -2081.6751 12434.518 -12434.518
1030 1768.5769 -2079.8994 -2079.8994 12854.085 -12854.085
1040 1792.1357 -2079.6761 -2079.6761 12773.174 -12773.174
1050 1806.4749 -2080.3993 -2080.3993 13958.637 -13958.637
1060 1845.1324 -2083.7096 -2083.7096 13427.182 -13427.182
1070 1876.1853 -2089.1565 -2089.1565 12775.944 -12775.944
1080 1765.8044 -2087.3727 -2087.3727 12387.705 -12387.705
1090 1838.2298 -2090.426 -2090.426 12939.571 -12939.571
1100 1704.553 -2084.6714 -2084.6714 12988.172 -12988.172
Loop time of 0.229601 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1000 1704.553 -2084.6714 -2084.6714 12988.172 -12988.172
1010 1772.8609 -2089.6666 -2089.6666 12540.188 -12540.188
1020 1770.1379 -2089.9786 -2089.9786 12184.488 -12184.488
1030 1656.6786 -2082.9255 -2082.9255 12022.316 -12022.316
1040 1702.4827 -2086.2684 -2086.2684 10641.654 -10641.654
1050 1674.8977 -2084.6421 -2084.6421 11257.979 -11257.979
1060 1676.1205 -2084.7766 -2084.7766 12111.764 -12111.764
1070 1778.8497 -2091.4724 -2091.4724 12971.534 -12971.534
1080 1779.3081 -2091.3613 -2091.3613 12566.776 -12566.776
1090 1668.192 -2083.8243 -2083.8243 12813.326 -12813.326
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
Loop time of 0.232132 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
1116 1754.5887 -2213.2659 -2213.2659 8660.0106 -8660.0106
Loop time of 0.0410199 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
1110 1848.3952 -2094.8662 -2094.8662 12871.151 -12871.151
1120 1738.0586 -2087.0603 -2087.0603 13998.616 -13998.616
1130 1728.3695 -2085.8036 -2085.8036 14319.362 -14319.362
1140 1841.826 -2092.4967 -2092.4967 13691.837 -13691.837
1150 1797.9782 -2088.7251 -2088.7251 13942.683 -13942.683
1160 1783.6033 -2086.8622 -2086.8622 13738.416 -13738.416
1170 1807.3027 -2087.4147 -2087.4147 13420.976 -13420.976
1180 1815.9792 -2086.9303 -2086.9303 12722.057 -12722.057
1190 1739.4179 -2080.8105 -2080.8105 12854.023 -12854.023
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
Loop time of 0.226831 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
1218 1761.8697 -2213.3017 -2213.3017 8713.6317 -8713.6317
Loop time of 0.0469732 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
1210 1760.7244 -2079.9528 -2079.9528 12012.593 -12012.593
1220 1752.9287 -2078.2871 -2078.2871 11916.806 -11916.806
1230 1838.3629 -2082.7918 -2082.7918 12841.149 -12841.149
1240 1870.3467 -2083.881 -2083.881 13974.686 -13974.686
1250 1781.4455 -2077.1866 -2077.1866 13743.967 -13743.967
1260 1829.5891 -2079.6638 -2079.6638 12847.61 -12847.61
1270 1859.3421 -2081.0235 -2081.0235 12227.579 -12227.579
1280 1778.2976 -2075.2099 -2075.2099 12092.041 -12092.041
1290 1802.5006 -2076.4007 -2076.4007 12166.805 -12166.805
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
Loop time of 0.228306 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
1319 1858.5552 -2213.2905 -2213.2905 9377.5263 -9377.5263
Loop time of 0.052316 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
1310 1883.892 -2081.1414 -2081.1414 13154.969 -13154.969
1320 1918.1413 -2083.2747 -2083.2747 14133.403 -14133.403
1330 1939.2365 -2084.7147 -2084.7147 14302.027 -14302.027
1340 1866.4525 -2080.1222 -2080.1222 14374.257 -14374.257
1350 1810.4562 -2076.7079 -2076.7079 12997.156 -12997.156
1360 1814.6292 -2077.2746 -2077.2746 11910.098 -11910.098
1370 1755.1167 -2073.6137 -2073.6137 11855.888 -11855.888
1380 1782.5531 -2075.6399 -2075.6399 12156.35 -12156.35
1390 1816.7724 -2078.0849 -2078.0849 12765.305 -12765.305
1400 1837.2515 -2079.6383 -2079.6383 13124.564 -13124.564
Loop time of 0.226051 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1400 1837.2515 -2079.6383 -2079.6383 13124.564 -13124.564
1418 1837.2515 -2213.2909 -2213.2909 9231.4256 -9231.4256
Loop time of 0.045156 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1400 1837.2515 -2083.1407 -2083.1407 12986.943 -12986.943
1410 1822.713 -2082.4248 -2082.4248 14004.789 -14004.789
1420 1832.5229 -2083.3398 -2083.3398 15470.52 -15470.52
1430 1914.5807 -2089.0996 -2089.0996 15354.125 -15354.125
1440 1857.9286 -2085.8454 -2085.8454 13988.104 -13988.104
1450 1754.4226 -2079.5406 -2079.5406 13819.892 -13819.892
1460 1818.444 -2084.2673 -2084.2673 12996.924 -12996.924
1470 1825.4699 -2085.2741 -2085.2741 12289.466 -12289.466
1480 1723.4843 -2079.0743 -2079.0743 12726.17 -12726.17
1490 1818.4232 -2085.8377 -2085.8377 12243.424 -12243.424
1500 1808.3404 -2085.6948 -2085.6948 11928.53 -11928.53
Loop time of 0.228146 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1500 1808.3404 -2085.6948 -2085.6948 11928.53 -11928.53
1519 1808.3404 -2213.302 -2213.302 9037.7704 -9037.7704
Loop time of 0.0519381 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1500 1808.3404 -2088.1491 -2088.1491 13315.668 -13315.668
1510 1935.1323 -2097.1896 -2097.1896 13464.858 -13464.858
1520 1678.3356 -2081.0029 -2081.0029 13813.289 -13813.289
1530 1740.6495 -2085.7701 -2085.7701 12852.328 -12852.328
1540 1858.7458 -2094.2425 -2094.2425 11105.92 -11105.92
1550 1599.0288 -2077.7804 -2077.7804 10438.389 -10438.389
1560 1555.965 -2075.3756 -2075.3756 11066.476 -11066.476
1570 1782.1645 -2090.5618 -2090.5618 11513.89 -11513.89
1580 1639.6945 -2081.3242 -2081.3242 13028.031 -13028.031
1590 1706.6709 -2085.7625 -2085.7625 13989.78 -13989.78
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
Loop time of 0.226441 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
1617 2022.0741 -2213.2036 -2213.2036 10476.808 -10476.808
Loop time of 0.0424151 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
1610 1709.9018 -2082.1738 -2082.1738 11779.399 -11779.399
1620 1843.2806 -2085.0227 -2085.0227 12079.368 -12079.368
1630 1781.7944 -2083.8272 -2083.8272 11339.308 -11339.308
1640 1858.9199 -2087.7445 -2087.7445 11680.172 -11680.172
1650 1676.4808 -2079.6354 -2079.6354 10807.862 -10807.862
1660 1784.4381 -2078.5909 -2078.5909 10825.528 -10825.528
1670 1797.7974 -2078.4044 -2078.4044 11402.613 -11402.613
1680 1832.5315 -2080.5079 -2080.5079 12031.263 -12031.263
1690 1859.9425 -2084.4511 -2084.4511 12027.239 -12027.239
1700 1746.6608 -2080.9402 -2080.9402 11194.592 -11194.592
Loop time of 0.226718 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1600 1746.6608 -2080.9402 -2080.9402 11194.592 -11194.592
1610 1719.0554 -2079.054 -2079.054 11178.847 -11178.847
1620 1785.874 -2083.3136 -2083.3136 11151.584 -11151.584
1630 1709.212 -2078.0262 -2078.0262 11909.487 -11909.487
1640 1724.909 -2078.7337 -2078.7337 12338.207 -12338.207
1650 1851.0445 -2086.6016 -2086.6016 13182.101 -13182.101
1660 1877.9938 -2087.9289 -2087.9289 13545.96 -13545.96
1670 1859.7098 -2086.3587 -2086.3587 13586.735 -13586.735
1680 1856.0077 -2085.8266 -2085.8266 13326.439 -13326.439
1690 1852.5537 -2085.3781 -2085.3781 12829.132 -12829.132
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
Loop time of 0.229575 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
1719 1781.9012 -2213.2828 -2213.2828 8850.0906 -8850.0906
Loop time of 0.0428071 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
1710 1744.9008 -2077.9268 -2077.9268 11732.091 -11732.091
1720 1752.0816 -2078.1361 -2078.1361 11741.531 -11741.531
1730 1828.2888 -2082.842 -2082.842 11720.773 -11720.773
1740 1786.3351 -2079.7361 -2079.7361 12450.459 -12450.459
1750 1778.8339 -2078.8936 -2078.8936 13103.956 -13103.956
1760 1869.5607 -2084.4952 -2084.4952 13328.105 -13328.105
1770 1901.6696 -2086.2777 -2086.2777 13723.6 -13723.6
1780 1863.4556 -2083.5556 -2083.5556 14468.139 -14468.139
1790 1783.3884 -2078.1381 -2078.1381 14221.764 -14221.764
1800 1808.5452 -2079.6622 -2079.6622 12177.545 -12177.545
Loop time of 0.227294 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1800 1808.5452 -2079.6622 -2079.6622 12177.545 -12177.545
1819 1808.5452 -2213.309 -2213.309 9036.9782 -9036.9782
Loop time of 0.0526731 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1800 1808.5452 -2076.1141 -2076.1141 12641.91 -12641.91
1810 1782.0254 -2074.2029 -2074.2029 11987.656 -11987.656
1820 1834.1279 -2077.4569 -2077.4569 11478.352 -11478.352
1830 1791.6785 -2074.4904 -2074.4904 11268.276 -11268.276
1840 1710.0109 -2068.909 -2068.909 10673.193 -10673.193
1850 1793.8245 -2074.1497 -2074.1497 11497.954 -11497.954
1860 1876.3222 -2079.2504 -2079.2504 12338.777 -12338.777
1870 1854.3831 -2077.5204 -2077.5204 13414.981 -13414.981
1880 1873.4141 -2078.5705 -2078.5705 13586.534 -13586.534
1890 1905.1875 -2080.5343 -2080.5343 13730.745 -13730.745
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
Loop time of 0.228464 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
1920 1928.0686 -2213.2849 -2213.2849 9852.9888 -9852.9888
Loop time of 0.0547359 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
1910 1792.83 -2084.9923 -2084.9923 14194.264 -14194.264
1920 1848.1085 -2088.3062 -2088.3062 14021.427 -14021.427
1930 1801.6152 -2088.6097 -2088.6097 12402.211 -12402.211
1940 1728.0714 -2084.0635 -2084.0635 12172.687 -12172.687
1950 1873.5978 -2089.1424 -2089.1424 12450.15 -12450.15
1960 1750.3387 -2086.13 -2086.13 11887.665 -11887.665
1970 1810.8301 -2087.1529 -2087.1529 12874.661 -12874.661
1980 1698.2365 -2080.73 -2080.73 12126.298 -12126.298
1990 1825.6087 -2082.7204 -2082.7204 12862.535 -12862.535
2000 1743.674 -2079.3142 -2079.3142 12724.32 -12724.32
Loop time of 0.22565 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1900 1743.674 -2079.3142 -2079.3142 12724.32 -12724.32
1910 1792.7661 -2082.8528 -2082.8528 12367.878 -12367.878
1920 1800.2311 -2083.6545 -2083.6545 11883.087 -11883.087
1930 1804.2647 -2084.2645 -2084.2645 12020.625 -12020.625
1940 1854.7421 -2088.0162 -2088.0162 12265.553 -12265.553
1950 1748.1756 -2081.4807 -2081.4807 12398.959 -12398.959
1960 1715.3022 -2079.7847 -2079.7847 11986.482 -11986.482
1970 1809.2371 -2086.4247 -2086.4247 11679.461 -11679.461
1980 1800.4344 -2086.3399 -2086.3399 12025.457 -12025.457
1990 1697.0311 -2080.0216 -2080.0216 12687.338 -12687.338
2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
Loop time of 0.225269 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
2019 1742.3339 -2213.2888 -2213.2888 8577.2768 -8577.2768
Loop time of 0.0516479 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
2010 1819.1825 -2088.9481 -2088.9481 10969.804 -10969.804
2020 1688.1794 -2080.7333 -2080.7333 12075.819 -12075.819
2030 1742.9277 -2084.7042 -2084.7042 12353.472 -12353.472
2040 1852.3585 -2092.2678 -2092.2678 12215.689 -12215.689
2050 1752.6535 -2086.0967 -2086.0967 12274.557 -12274.557
2060 1678.177 -2081.5424 -2081.5424 12559.192 -12559.192
2070 1796.9922 -2089.6689 -2089.6689 12144.946 -12144.946
2080 1801.5169 -2090.2547 -2090.2547 12446.852 -12446.852
2090 1759.1092 -2087.7653 -2087.7653 12345.933 -12345.933
2100 1761.5053 -2088.2279 -2088.2279 12750.987 -12750.987
Loop time of 0.234734 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2100 1761.5053 -2088.2279 -2088.2279 12750.987 -12750.987
2117 1761.5053 -2213.3069 -2213.3069 8711.9275 -8711.9275
Loop time of 0.0468659 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
2100 1761.5053 -2081.5748 -2081.5748 11355.026 -11355.026
Loop time of 7.44176 on 1 procs for 17 steps with 511 atoms
PRD stats:
Dephase time (%) = 1.36382 (18.3266)
Dynamics time (%) = 4.58499 (61.6117)
Quench time (%) = 0.925114 (12.4314)
Other time (%) = 0.0727496 (0.977587)
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 = 96
Dangerous builds = 0
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