LAMMPS (18 Feb 2013) 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 #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 5.4310000000000000497 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 0.199962 on 1 procs for 100 steps with 511 atoms Pair time (%) = 0.195804 (97.9207) Neigh time (%) = 0.00138426 (0.692261) Comm time (%) = 0.000849485 (0.424824) Outpt time (%) = 6.74725e-05 (0.0337427) Other time (%) = 0.00185657 (0.92846) 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 2.8349999999999999645 #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 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201) Memory usage per processor = 3.74842 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 0.0556021 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 110 1495.0763 -2129.2427 -2129.2427 17292.034 -17292.034 120 1695.6936 -2119.9568 -2119.9568 19395.276 -19395.276 130 1720.2165 -2112.5918 -2112.5918 19379.647 -19379.647 140 1792.9012 -2110.2027 -2110.2027 20162.681 -20162.681 150 1826.4633 -2110.1906 -2110.1906 19821.473 -19821.473 160 1707.1346 -2102.4592 -2102.4592 19283.638 -19283.638 170 1889.7308 -2106.7875 -2106.7875 19121.04 -19121.04 180 1726.1399 -2100.5051 -2100.5051 17912.961 -17912.961 190 1725.2909 -2094.183 -2094.183 17836.706 -17836.706 200 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283 Loop time of 0.219582 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 100 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283 110 1749.1865 -2088.09 -2088.09 17886.987 -17886.987 120 1730.091 -2085.5138 -2085.5138 16298.238 -16298.238 130 1725.5695 -2083.8602 -2083.8602 14810.515 -14810.515 140 1742.8337 -2083.604 -2083.604 14304.4 -14304.4 150 1755.1691 -2082.9974 -2082.9974 14289.749 -14289.749 160 1730.1652 -2079.9294 -2079.9294 14796.483 -14796.483 170 1746.47 -2079.5667 -2079.5667 14891.286 -14891.286 180 1867.6791 -2086.0994 -2086.0994 15143.089 -15143.089 190 1826.3577 -2081.9693 -2081.9693 14842.324 -14842.324 200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464 Loop time of 0.228683 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464 218 1890.4086 -2213.3051 -2213.3051 9595.2117 -9595.2117 Loop time of 0.0460262 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 200 1890.4086 -2083.245 -2083.245 15721.201 -15721.201 210 1895.0321 -2082.3794 -2082.3794 16182.652 -16182.652 220 1967.6529 -2086.173 -2086.173 15532.872 -15532.872 230 1820.3126 -2075.6591 -2075.6591 15093.435 -15093.435 240 1713.4056 -2067.9324 -2067.9324 14623.702 -14623.702 250 1806.5325 -2073.3192 -2073.3192 13241.861 -13241.861 260 1838.2185 -2074.62 -2074.62 12793.039 -12793.039 270 1796.1907 -2071.1002 -2071.1002 13382.202 -13382.202 280 1855.3253 -2074.2821 -2074.2821 14014.125 -14014.125 290 1915.1832 -2077.5543 -2077.5543 15817.805 -15817.805 300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976 Loop time of 0.233072 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976 320 1943.8007 -2213.3262 -2213.3262 9968.2615 -9968.2615 Loop time of 0.0541098 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976 310 1830.358 -2077.8168 -2077.8168 14980.856 -14980.856 320 1816.8748 -2078.525 -2078.525 14548.875 -14548.875 330 1812.5384 -2078.949 -2078.949 13614.012 -13614.012 340 1854.3003 -2082.1223 -2082.1223 13185.902 -13185.902 350 1853.1764 -2085.2567 -2085.2567 12110.408 -12110.408 360 1853.1119 -2088.4344 -2088.4344 12224.055 -12224.055 370 1837.6042 -2090.6376 -2090.6376 11312.576 -11312.576 380 1790.0042 -2089.7364 -2089.7364 11726.39 -11726.39 390 1704.071 -2083.1405 -2083.1405 11697.254 -11697.254 400 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728 Loop time of 0.226976 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 300 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728 310 1818.7058 -2083.7777 -2083.7777 13364.201 -13364.201 320 1784.6932 -2081.2738 -2081.2738 13319.356 -13319.356 330 1781.3136 -2080.7661 -2080.7661 12726.586 -12726.586 340 1850.504 -2085.0411 -2085.0411 12804.72 -12804.72 350 1806.9896 -2081.9086 -2081.9086 12799.418 -12799.418 360 1797.0754 -2081.008 -2081.008 12932.182 -12932.182 370 1939.3485 -2090.1815 -2090.1815 12022.081 -12022.081 380 1833.459 -2083.0989 -2083.0989 12722.114 -12722.114 390 1767.2468 -2078.7079 -2078.7079 12994.83 -12994.83 400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362 Loop time of 0.227942 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362 418 1840.9497 -2213.3059 -2213.3059 9257.8757 -9257.8757 Loop time of 0.046737 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362 410 1825.8375 -2082.5217 -2082.5217 12012.844 -12012.844 420 1723.3215 -2075.7602 -2075.7602 11394.557 -11394.557 430 1764.1446 -2078.4055 -2078.4055 9429.6621 -9429.6621 440 1722.8256 -2075.5423 -2075.5423 10622.932 -10622.932 450 1746.9424 -2076.92 -2076.92 11529.679 -11529.679 460 1837.7686 -2082.6258 -2082.6258 12192.008 -12192.008 470 1853.9148 -2083.4249 -2083.4249 13244.632 -13244.632 480 1853.6885 -2083.2159 -2083.2159 14116.299 -14116.299 490 1915.2224 -2087.1642 -2087.1642 14632.565 -14632.565 500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134 Loop time of 0.226231 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134 519 1936.7625 -2213.3032 -2213.3032 9913.4596 -9913.4596 Loop time of 0.0458939 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134 510 1834.5516 -2082.0916 -2082.0916 13945.662 -13945.662 520 1805.8538 -2080.48 -2080.48 11915.304 -11915.304 530 1719.5829 -2075.0416 -2075.0416 10641.83 -10641.83 540 1700.9425 -2073.9843 -2073.9843 10638.084 -10638.084 550 1721.0296 -2075.3479 -2075.3479 10855.732 -10855.732 560 1792.256 -2080.0028 -2080.0028 10718.277 -10718.277 570 1816.469 -2081.5215 -2081.5215 12281.721 -12281.721 580 1898.1645 -2086.8779 -2086.8779 13891.519 -13891.519 590 1909.9896 -2087.7381 -2087.7381 15407.945 -15407.945 600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218 Loop time of 0.228947 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218 620 1905.9376 -2213.3226 -2213.3226 9705.2581 -9705.2581 Loop time of 0.0514681 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218 610 1898.495 -2087.6161 -2087.6161 13863.644 -13863.644 620 1873.699 -2086.5202 -2086.5202 11778.817 -11778.817 630 1744.3676 -2078.5837 -2078.5837 11019.865 -11019.865 640 1681.2181 -2074.9263 -2074.9263 9815.9404 -9815.9404 650 1707.9678 -2077.065 -2077.065 10236.708 -10236.708 660 1719.4888 -2078.0855 -2078.0855 10716.295 -10716.295 670 1694.7476 -2076.6002 -2076.6002 10237.649 -10237.649 680 1773.8128 -2081.8591 -2081.8591 12034.22 -12034.22 690 1832.6905 -2085.7381 -2085.7381 12268.403 -12268.403 700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871 Loop time of 0.227463 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871 718 1872.2418 -2213.2732 -2213.2732 9469.3455 -9469.3455 Loop time of 0.0468318 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871 710 1856.1726 -2087.4734 -2087.4734 12587.6 -12587.6 720 1809.0844 -2084.5719 -2084.5719 11962.825 -11962.825 730 1813.7498 -2085.1228 -2085.1228 12275.918 -12275.918 740 1778.4404 -2083.0339 -2083.0339 12609.945 -12609.945 750 1793.7621 -2084.2846 -2084.2846 12022.021 -12022.021 760 1756.218 -2082.0146 -2082.0146 11970.105 -11970.105 770 1788.1399 -2084.3038 -2084.3038 11486.204 -11486.204 780 1752.5386 -2082.1061 -2082.1061 11773.768 -11773.768 790 1737.5719 -2081.2139 -2081.2139 12812.397 -12812.397 800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216 Loop time of 0.229003 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216 817 1760.5292 -2213.2818 -2213.2818 8701.2542 -8701.2542 Loop time of 0.0445819 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216 810 1824.7855 -2084.3929 -2084.3929 13668.719 -13668.719 820 1712.4425 -2078.6074 -2078.6074 12847.66 -12847.66 830 1875.2236 -2083.5586 -2083.5586 12721.192 -12721.192 840 1802.2145 -2083.7392 -2083.7392 11989.282 -11989.282 850 1820.2177 -2085.1324 -2085.1324 11057.193 -11057.193 860 1730.3595 -2080.5914 -2080.5914 11507.405 -11507.405 870 1809.9784 -2081.2823 -2081.2823 12298.894 -12298.894 880 1803.9222 -2081.5723 -2081.5723 11947.359 -11947.359 890 1757.0085 -2078.7491 -2078.7491 12561.76 -12561.76 900 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534 Loop time of 0.229334 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 800 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534 810 1806.5101 -2079.1895 -2079.1895 11903.119 -11903.119 820 1785.2438 -2077.8038 -2077.8038 11702.485 -11702.485 830 1781.1685 -2077.5303 -2077.5303 12703.961 -12703.961 840 1863.47 -2082.9537 -2082.9537 13361.794 -13361.794 850 1879.7765 -2084.0849 -2084.0849 14480.503 -14480.503 860 1906.2551 -2086.0185 -2086.0185 14752.263 -14752.263 870 1882.1344 -2084.7545 -2084.7545 15091.996 -15091.996 880 1868.6595 -2084.3355 -2084.3355 14227.917 -14227.917 890 1806.8883 -2080.8098 -2080.8098 13418.625 -13418.625 900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308 Loop time of 0.228557 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308 917 1813.034 -2213.2328 -2213.2328 9058.7627 -9058.7627 Loop time of 0.0433311 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308 910 1790.47 -2080.925 -2080.925 13187.347 -13187.347 920 1773.8688 -2080.4392 -2080.4392 12634.894 -12634.894 930 1785.9855 -2081.8252 -2081.8252 12561.505 -12561.505 940 1801.3588 -2083.4277 -2083.4277 12028.691 -12028.691 950 1778.6138 -2082.521 -2082.521 12646.355 -12646.355 960 1764.4699 -2082.1518 -2082.1518 11945.626 -11945.626 970 1778.2914 -2083.5962 -2083.5962 11676.59 -11676.59 980 1763.0077 -2083.0977 -2083.0977 12675.07 -12675.07 990 1724.8156 -2081.0275 -2081.0275 12706.385 -12706.385 1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814 Loop time of 0.228717 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814 1019 1789.1021 -2213.3142 -2213.3142 8903.9364 -8903.9364 Loop time of 0.0541492 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814 1010 1803.5662 -2086.2788 -2086.2788 12296.832 -12296.832 1020 1721.4631 -2081.4632 -2081.4632 12617.022 -12617.022 1030 1901.5059 -2088.5616 -2088.5616 13322.949 -13322.949 1040 1790.4919 -2088.3943 -2088.3943 11842.661 -11842.661 1050 1728.9375 -2084.1491 -2084.1491 11186.843 -11186.843 1060 1822.9805 -2086.1115 -2086.1115 11654.623 -11654.623 1070 1793.5987 -2086.1655 -2086.1655 11565.879 -11565.879 1080 1774.9684 -2085.0099 -2085.0099 11788.082 -11788.082 1090 1875.45 -2090.5357 -2090.5357 12023.082 -12023.082 1100 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012 Loop time of 0.228125 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 1000 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012 1010 1751.5551 -2088.5144 -2088.5144 11418.611 -11418.611 1020 1783.4529 -2091.1906 -2091.1906 11869.563 -11869.563 1030 1724.468 -2087.853 -2087.853 11660.095 -11660.095 1040 1700.0952 -2086.721 -2086.721 10696.55 -10696.55 1050 1760.1423 -2091.0982 -2091.0982 9178.1354 -9178.1354 1060 1644.0734 -2083.7826 -2083.7826 9093.1125 -9093.1125 1070 1613.8056 -2081.9631 -2081.9631 9591.8493 -9591.8493 1080 1709.8502 -2088.2878 -2088.2878 9538.5577 -9538.5577 1090 1676.8021 -2085.9346 -2085.9346 10766.925 -10766.925 1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517 Loop time of 0.227946 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517 1117 1718.403 -2213.2587 -2213.2587 8409.3544 -8409.3544 Loop time of 0.045167 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517 1110 1765.1951 -2090.924 -2090.924 10989.261 -10989.261 1120 1739.4922 -2088.58 -2088.58 11689.558 -11689.558 1130 1727.0447 -2086.942 -2086.942 12283.035 -12283.035 1140 1785.7915 -2089.784 -2089.784 11818.431 -11818.431 1150 1809.8869 -2090.1546 -2090.1546 10879.76 -10879.76 1160 1744.4121 -2084.5197 -2084.5197 11286.034 -11286.034 1170 1757.7394 -2084.0004 -2084.0004 11548.282 -11548.282 1180 1821.8601 -2086.7401 -2086.7401 11282.746 -11282.746 1190 1801.9718 -2084.0004 -2084.0004 11879.914 -11879.914 1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504 Loop time of 0.228988 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504 1220 1778.413 -2213.2935 -2213.2935 8826.8778 -8826.8778 Loop time of 0.056355 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504 1210 1779.9735 -2080.1523 -2080.1523 11767.914 -11767.914 1220 1761.523 -2077.9508 -2077.9508 12102.479 -12102.479 1230 1799.751 -2079.6111 -2079.6111 11976.738 -11976.738 1240 1852.8341 -2082.3812 -2082.3812 12122.449 -12122.449 1250 1835.3624 -2080.6598 -2080.6598 12594.439 -12594.439 1260 1822.3142 -2079.3754 -2079.3754 12980.571 -12980.571 1270 1824.7898 -2079.2048 -2079.2048 13133.515 -13133.515 1280 1835.3097 -2079.6291 -2079.6291 13141.016 -13141.016 1290 1918.3152 -2084.9315 -2084.9315 12831.552 -12831.552 1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872 Loop time of 0.229217 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872 1320 1872.0268 -2213.3016 -2213.3016 9471.4837 -9471.4837 Loop time of 0.0549281 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872 1310 1842.2091 -2079.9447 -2079.9447 11930.547 -11930.547 1320 1839.1324 -2079.8702 -2079.8702 11520.211 -11520.211 1330 1781.5944 -2076.2294 -2076.2294 12517.772 -12517.772 1340 1808.2791 -2078.1377 -2078.1377 12331.797 -12331.797 1350 1825.5011 -2079.4214 -2079.4214 12959.817 -12959.817 1360 1805.1617 -2078.2612 -2078.2612 12283.097 -12283.097 1370 1794.2198 -2077.7174 -2077.7174 11854.379 -11854.379 1380 1856.0315 -2081.9959 -2081.9959 12222.656 -12222.656 1390 1830.6929 -2080.5837 -2080.5837 12676.219 -12676.219 1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723 Loop time of 0.229278 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723 1419 1787.3453 -2213.3099 -2213.3099 8888.2838 -8888.2838 Loop time of 0.0524161 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 1400 1787.3453 -2083.1407 -2083.1407 12644.184 -12644.184 1410 1858.6264 -2088.1699 -2088.1699 13665.536 -13665.536 1420 1836.7078 -2087.1342 -2087.1342 13718.627 -13718.627 1430 1761.5946 -2082.6238 -2082.6238 13729.715 -13729.715 1440 1825.9335 -2087.3258 -2087.3258 13009.414 -13009.414 1450 1817.7629 -2087.2906 -2087.2906 12876.965 -12876.965 1460 1773.2189 -2084.9022 -2084.9022 12124.77 -12124.77 1470 1742.8153 -2083.4385 -2083.4385 11686.602 -11686.602 1480 1741.4145 -2083.843 -2083.843 11494.225 -11494.225 1490 1765.3668 -2085.8995 -2085.8995 11215.781 -11215.781 1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652 Loop time of 0.228275 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652 1517 1760.2197 -2213.245 -2213.245 8696.1847 -8696.1847 Loop time of 0.0442488 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 1500 1760.2197 -2088.1491 -2088.1491 12985.172 -12985.172 1510 1927.1878 -2099.7308 -2099.7308 12023.236 -12023.236 1520 1616.4053 -2079.8776 -2079.8776 12507.037 -12507.037 1530 1598.2599 -2079.1598 -2079.1598 11597.301 -11597.301 1540 1792.8199 -2092.3519 -2092.3519 10302.629 -10302.629 1550 1633.2272 -2082.1258 -2082.1258 11028.733 -11028.733 1560 1596.4787 -2079.8411 -2079.8411 11401.206 -11401.206 1570 1803.3749 -2093.4571 -2093.4571 11211.847 -11211.847 1580 1632.0154 -2081.9939 -2081.9939 13381.635 -13381.635 1590 1718.3971 -2087.372 -2087.372 14772.258 -14772.258 1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8 Loop time of 0.229118 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8 1618 2048.734 -2213.2799 -2213.2799 10685.447 -10685.447 Loop time of 0.03898 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8 1610 1699.675 -2080.9037 -2080.9037 11840.386 -11840.386 1620 1817.4828 -2081.4111 -2081.4111 13490.885 -13490.885 1630 1813.0686 -2081.5266 -2081.5266 13881.909 -13881.909 1640 1779.9893 -2079.3276 -2079.3276 13857.386 -13857.386 1650 1937.4396 -2087.3853 -2087.3853 13788.514 -13788.514 1660 1762.8309 -2083.9296 -2083.9296 12151.903 -12151.903 1670 1791.277 -2082.2407 -2082.2407 12210.144 -12210.144 1680 1803.435 -2081.2765 -2081.2765 12398.317 -12398.317 1690 1802.7286 -2080.2585 -2080.2585 12311.1 -12311.1 1700 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488 Loop time of 0.229152 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 1600 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488 1610 1818.7567 -2079.2051 -2079.2051 12961.247 -12961.247 1620 1853.2617 -2080.4774 -2080.4774 13334.998 -13334.998 1630 1845.6923 -2079.1003 -2079.1003 14024.126 -14024.126 1640 1842.4692 -2078.142 -2078.142 13972.69 -13972.69 1650 1932.9485 -2083.4976 -2083.4976 13927.397 -13927.397 1660 1891.8513 -2080.3519 -2080.3519 14382.688 -14382.688 1670 1871.3356 -2078.7396 -2078.7396 15250.018 -15250.018 1680 1889.0458 -2079.7669 -2079.7669 14923.552 -14923.552 1690 1896.2267 -2080.2296 -2080.2296 13037.903 -13037.903 1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151 Loop time of 0.22974 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151 1716 1836.5539 -2213.2588 -2213.2588 9221.7377 -9221.7377 Loop time of 0.042166 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151 1710 1859.5138 -2078.0746 -2078.0746 12410.243 -12410.243 1720 1819.1932 -2075.6335 -2075.6335 12724.601 -12724.601 1730 1813.3698 -2075.501 -2075.501 12702.894 -12702.894 1740 1840.4368 -2077.5556 -2077.5556 13145.533 -13145.533 1750 1872.195 -2079.983 -2079.983 13220.848 -13220.848 1760 1847.9633 -2078.804 -2078.804 13870.064 -13870.064 1770 1887.8505 -2081.9384 -2081.9384 15041.963 -15041.963 1780 1967.1648 -2087.8474 -2087.8474 14594.014 -14594.014 1790 1866.7002 -2082.0986 -2082.0986 13615.248 -13615.248 1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655 Loop time of 0.229012 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655 1819 1761.77 -2213.2705 -2213.2705 8712.9668 -8712.9668 Loop time of 0.042516 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655 1810 1703.4947 -2073.1063 -2073.1063 12008.391 -12008.391 1820 1780.1034 -2078.8985 -2078.8985 11424.159 -11424.159 1830 1792.3191 -2080.4109 -2080.4109 11527.375 -11527.375 1840 1740.7982 -2077.6542 -2077.6542 13041.565 -13041.565 1850 1860.8658 -2086.1706 -2086.1706 14356.817 -14356.817 1860 1942.1014 -2092.2204 -2092.2204 14527.618 -14527.618 1870 1830.8975 -2085.683 -2085.683 15024.292 -15024.292 1880 1809.0262 -2085.0269 -2085.0269 14356.631 -14356.631 1890 1832.6706 -2087.3315 -2087.3315 13353.932 -13353.932 1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588 Loop time of 0.228083 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588 1917 1791.352 -2213.2561 -2213.2561 8912.2973 -8912.2973 Loop time of 0.044138 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588 1910 1839.8996 -2088.5949 -2088.5949 13946.912 -13946.912 1920 1728.8047 -2084.4404 -2084.4404 13398.47 -13398.47 1930 1844.6379 -2087.8523 -2087.8523 12606.037 -12606.037 1940 1750.4698 -2084.9552 -2084.9552 12830.245 -12830.245 1950 1777.4189 -2083.7326 -2083.7326 12890.868 -12890.868 1960 1757.0139 -2081.0743 -2081.0743 12928.49 -12928.49 1970 1815.4975 -2082.2189 -2082.2189 12590.606 -12590.606 1980 1820.5692 -2083.6914 -2083.6914 11259.175 -11259.175 1990 1760.8482 -2081.178 -2081.178 12204.966 -12204.966 2000 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455 Loop time of 0.226744 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 1900 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455 1910 1835.8382 -2083.7475 -2083.7475 13543.202 -13543.202 1920 1838.6207 -2084.1142 -2084.1142 13995.434 -13995.434 1930 1844.8228 -2084.7395 -2084.7395 14254.28 -14254.28 1940 1809.1821 -2082.6216 -2082.6216 14113.256 -14113.256 1950 1866.6498 -2086.6639 -2086.6639 13152.916 -13152.916 1960 1854.176 -2086.1617 -2086.1617 11993.967 -11993.967 1970 1710.438 -2077.0061 -2077.0061 12356.799 -12356.799 1980 1713.8796 -2077.4442 -2077.4442 12066.558 -12066.558 1990 1830.1984 -2085.2536 -2085.2536 11224.423 -11224.423 2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282 Loop time of 0.228773 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282 2018 1745.1241 -2213.2723 -2213.2723 8595.2359 -8595.2359 Loop time of 0.047271 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282 2010 1764.5303 -2081.1092 -2081.1092 12533.707 -12533.707 2020 1803.9081 -2083.7299 -2083.7299 12751.448 -12751.448 2030 1839.3617 -2086.0949 -2086.0949 12814.216 -12814.216 2040 1868.2548 -2088.0926 -2088.0926 13020.533 -13020.533 2050 1793.5586 -2083.3252 -2083.3252 13251.553 -13251.553 2060 1775.5342 -2082.3028 -2082.3028 12783.678 -12783.678 2070 1851.6766 -2087.482 -2087.482 12508.389 -12508.389 2080 1855.9094 -2087.9994 -2087.9994 12382.735 -12382.735 2090 1728.9486 -2079.9079 -2079.9079 12119.774 -12119.774 2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495 Loop time of 0.225841 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.28247 Mbytes Step Temp PotEng pe Press press 2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495 2119 1750.5079 -2213.2837 -2213.2837 8634.903 -8634.903 Loop time of 0.0530138 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.59583 Mbytes Step Temp PotEng pe Press press 2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495 Loop time of 7.17719 on 1 procs for 19 steps with 511 atoms PRD stats: Dephase time (%) = 1.35991 (18.9477) Dynamics time (%) = 4.57289 (63.7142) Quench time (%) = 0.954329 (13.2967) Other time (%) = 0.0748234 (1.04252) 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 = 98 Dangerous builds = 0