LAMMPS (10 Jan 2012) 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 = 2.02216 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 0.193194 on 1 procs for 100 steps with 511 atoms Pair time (%) = 0.189124 (97.8932) Neigh time (%) = 0.00134206 (0.694669) Comm time (%) = 0.000858307 (0.444272) Outpt time (%) = 8.13007e-05 (0.0420825) Other time (%) = 0.00178862 (0.925814) 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 0.054163 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.66248 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 0.218796 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.66248 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 0.225404 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.0421531 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.66248 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 0.229863 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.0474689 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.66248 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 0.227062 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.66248 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 0.227389 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.042871 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.66248 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 0.229265 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.0424261 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.66248 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 0.227968 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.0435331 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.66248 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 0.226393 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.0363538 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.66248 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 0.226539 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.045238 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.66248 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 0.227415 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.66248 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 0.227548 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.048948 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.66248 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 0.227442 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.042254 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.66248 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 0.225438 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.66248 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 0.226201 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.0410688 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.66248 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 0.226756 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.047081 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.66248 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 0.228955 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.0523891 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.66248 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 0.226615 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.045079 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.66248 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 0.228456 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.051872 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.66248 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 0.226932 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.0423861 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.66248 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 0.226488 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.66248 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 0.22924 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.04285 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.66248 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 0.227876 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.0527811 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.66248 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 0.228732 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.0546579 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.66248 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 0.225392 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.66248 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 0.225257 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.05128 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.66248 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 0.228941 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.34912 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 0.0467501 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.66248 Mbytes Step Temp PotEng pe Press press 2100 1761.5053 -2081.5748 -2081.5748 11355.026 -11355.026 Loop time of 7.15226 on 1 procs for 17 steps with 511 atoms PRD stats: Dephase time (%) = 1.35059 (18.8834) Dynamics time (%) = 4.55177 (63.6411) Quench time (%) = 0.919441 (12.8553) Other time (%) = 0.0736308 (1.02948) 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