LAMMPS (10 Jan 2012) Processor partition = 2 # 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 0.194531 on 1 procs for 100 steps with 511 atoms Pair time (%) = 0.190471 (97.9129) Neigh time (%) = 0.00134182 (0.689772) Comm time (%) = 0.000848055 (0.435949) Outpt time (%) = 7.72476e-05 (0.0397097) Other time (%) = 0.00179291 (0.921657) 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 0.0546598 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 1453.0014 -2126.4815 -2126.4815 17039.938 -17039.938 120 1712.5747 -2118.2811 -2118.2811 19245.699 -19245.699 130 1816.1055 -2117.2078 -2117.2078 19172.109 -19172.109 140 1741.5479 -2111.5113 -2111.5113 18643.317 -18643.317 150 1779.1262 -2108.4242 -2108.4242 18055.809 -18055.809 160 1708.5416 -2100.8014 -2100.8014 18706.608 -18706.608 170 1810.3199 -2099.9306 -2099.9306 18691.592 -18691.592 180 1805.675 -2098.8187 -2098.8187 17517.611 -17517.611 190 1827.5401 -2099.2194 -2099.2194 17130.547 -17130.547 200 1726.2196 -2093.025 -2093.025 16774.098 -16774.098 Loop time of 0.218632 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 100 1726.2196 -2093.025 -2093.025 16774.098 -16774.098 110 1740.3774 -2092.6139 -2092.6139 15523.606 -15523.606 120 1781.5972 -2093.9535 -2093.9535 14428.677 -14428.677 130 1684.5193 -2086.1781 -2086.1781 14825.487 -14825.487 140 1613.5723 -2080.1384 -2080.1384 14868.993 -14868.993 150 1755.5164 -2087.9807 -2087.9807 13748.119 -13748.119 160 1738.7712 -2085.2666 -2085.2666 14802.112 -14802.112 170 1674.8255 -2079.507 -2079.507 15674.35 -15674.35 180 1760.9622 -2083.599 -2083.599 15769.066 -15769.066 190 1899.9806 -2091.1229 -2091.1229 16231.019 -16231.019 200 1814.7529 -2083.9976 -2083.9976 17122.298 -17122.298 Loop time of 0.22704 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 200 1814.7529 -2083.9976 -2083.9976 17122.298 -17122.298 217 1814.7529 -2213.2613 -2213.2613 9069.1206 -9069.1206 Loop time of 0.037106 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 200 1814.7529 -2083.245 -2083.245 15201.593 -15201.593 210 1801.6419 -2081.0472 -2081.0472 15342.659 -15342.659 220 1881.8236 -2085.0669 -2085.0669 14755.087 -14755.087 230 1866.0873 -2082.8539 -2082.8539 13894.752 -13894.752 240 1792.3297 -2076.96 -2076.96 13354.538 -13354.538 250 1787.3004 -2075.652 -2075.652 13316.541 -13316.541 260 1830.871 -2077.5427 -2077.5427 12617.353 -12617.353 270 1791.7089 -2074.006 -2074.006 13195.786 -13195.786 280 1849.0237 -2076.8667 -2076.8667 13418.75 -13418.75 290 1929.6949 -2081.3067 -2081.3067 14728.325 -14728.325 300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913 Loop time of 0.226948 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913 317 1879.9418 -2213.2283 -2213.2283 9516.969 -9516.969 Loop time of 0.044131 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913 310 1838.8029 -2078.0409 -2078.0409 14753.009 -14753.009 320 1789.8725 -2076.7713 -2076.7713 15560.98 -15560.98 330 1950.1614 -2086.0999 -2086.0999 13361.512 -13361.512 340 1759.3354 -2082.9137 -2082.9137 12750.26 -12750.26 350 1857.8525 -2086.2264 -2086.2264 13541.869 -13541.869 360 1873.6249 -2090.6161 -2090.6161 12790.402 -12790.402 370 1704.2028 -2083.8532 -2083.8532 12022.063 -12022.063 380 1824.0288 -2084.9296 -2084.9296 13078.149 -13078.149 390 1823.8695 -2086.0185 -2086.0185 12394.039 -12394.039 400 1826.7938 -2087.3212 -2087.3212 11456.443 -11456.443 Loop time of 0.226467 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 300 1826.7938 -2087.3212 -2087.3212 11456.443 -11456.443 310 1790.3054 -2084.4713 -2084.4713 11190.448 -11190.448 320 1732.854 -2080.2375 -2080.2375 11020.269 -11020.269 330 1679.9775 -2076.2292 -2076.2292 10476.6 -10476.6 340 1706.236 -2077.3108 -2077.3108 10973.286 -10973.286 350 1798.7321 -2082.6213 -2082.6213 12099.734 -12099.734 360 1827.8354 -2083.7164 -2083.7164 12269.553 -12269.553 370 1803.5781 -2081.3205 -2081.3205 11882.622 -11882.622 380 1831.5584 -2082.4022 -2082.4022 11868.591 -11868.591 390 1865.1115 -2083.8776 -2083.8776 12451.163 -12451.163 400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133 Loop time of 0.226438 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133 421 1885.8707 -2213.3072 -2213.3072 9565.3643 -9565.3643 Loop time of 0.0584321 on 1 procs for 21 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133 410 1840.8997 -2081.0851 -2081.0851 13049.359 -13049.359 420 1860.5306 -2081.9195 -2081.9195 12866.668 -12866.668 430 1842.0725 -2080.3072 -2080.3072 11967.296 -11967.296 440 1778.5284 -2075.7716 -2075.7716 11672.911 -11672.911 450 1792.767 -2076.3662 -2076.3662 11362.562 -11362.562 460 1812.368 -2077.2861 -2077.2861 11982.449 -11982.449 470 1805.4534 -2076.4744 -2076.4744 11355.668 -11355.668 480 1771.7109 -2073.8789 -2073.8789 11574.724 -11574.724 490 1895.5684 -2081.6811 -2081.6811 10875.512 -10875.512 500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062 Loop time of 0.226524 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062 519 1863.4356 -2213.2964 -2213.2964 9413.3063 -9413.3063 Loop time of 0.0513601 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062 510 1811.0452 -2075.5953 -2075.5953 12654.915 -12654.915 520 1939.3016 -2083.9091 -2083.9091 12699.136 -12699.136 530 1865.6263 -2079.0274 -2079.0274 13205.704 -13205.704 540 1840.8195 -2077.4842 -2077.4842 13607.888 -13607.888 550 1910.185 -2082.2276 -2082.2276 13164.337 -13164.337 560 1897.5018 -2081.7046 -2081.7046 12541.871 -12541.871 570 1805.2364 -2076.0408 -2076.0408 12518.288 -12518.288 580 1820.8895 -2077.5197 -2077.5197 12510.55 -12510.55 590 1880.7209 -2081.9748 -2081.9748 11279.988 -11279.988 600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347 Loop time of 0.227256 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347 621 1774.2632 -2213.3211 -2213.3211 8802.4378 -8802.4378 Loop time of 0.058917 on 1 procs for 21 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347 610 1776.4519 -2076.2072 -2076.2072 11432.057 -11432.057 620 1866.4889 -2082.7151 -2082.7151 11939.587 -11939.587 630 1757.9348 -2076.135 -2076.135 12794.432 -12794.432 640 1821.0434 -2080.8738 -2080.8738 12398.818 -12398.818 650 1878.4228 -2085.2725 -2085.2725 13017.551 -13017.551 660 1874.4782 -2085.7432 -2085.7432 13297.304 -13297.304 670 1796.8744 -2081.4171 -2081.4171 12112.746 -12112.746 680 1789.2824 -2081.7003 -2081.7003 11627.391 -11627.391 690 1769.7646 -2081.1645 -2081.1645 12468.2 -12468.2 700 1781.4831 -2082.6368 -2082.6368 12878.838 -12878.838 Loop time of 0.22626 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 700 1781.4831 -2082.6368 -2082.6368 12878.838 -12878.838 720 1781.4831 -2213.249 -2213.249 8849.8358 -8849.8358 Loop time of 0.0443921 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 700 1781.4831 -2088.3939 -2088.3939 12218.534 -12218.534 710 1724.4898 -2085.2684 -2085.2684 11903.569 -11903.569 720 1764.7152 -2088.4829 -2088.4829 11526.3 -11526.3 730 1724.9813 -2086.3524 -2086.3524 12129.067 -12129.067 740 1711.2186 -2085.8354 -2085.8354 12875.329 -12875.329 750 1774.7765 -2090.326 -2090.326 12385.579 -12385.579 760 1787.964 -2091.4692 -2091.4692 11889.535 -11889.535 770 1711.6992 -2086.6713 -2086.6713 12283.555 -12283.555 780 1717.7443 -2087.2139 -2087.2139 11537.044 -11537.044 790 1683.3367 -2084.9743 -2084.9743 10800.126 -10800.126 800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296 Loop time of 0.226974 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296 819 1631.6415 -2213.3087 -2213.3087 7818.8075 -7818.8075 Loop time of 0.0485699 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296 810 1790.007 -2081.8313 -2081.8313 13202.119 -13202.119 820 1849.219 -2084.8387 -2084.8387 12576.218 -12576.218 830 1792.8687 -2084.1604 -2084.1604 11392.768 -11392.768 840 1731.9467 -2079.4445 -2079.4445 12892.679 -12892.679 850 1785.6213 -2078.2286 -2078.2286 13776.917 -13776.917 860 1831.1149 -2080.0094 -2080.0094 12904.24 -12904.24 870 1819.41 -2081.0253 -2081.0253 12547.946 -12547.946 880 1758.8325 -2078.0286 -2078.0286 12618.106 -12618.106 890 1763.5444 -2075.2871 -2075.2871 13398.793 -13398.793 900 1808.5838 -2075.4917 -2075.4917 13281.327 -13281.327 Loop time of 0.226231 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 800 1808.5838 -2075.4917 -2075.4917 13281.327 -13281.327 810 1851.8312 -2077.9782 -2077.9782 12015.32 -12015.32 820 1808.4808 -2074.7871 -2074.7871 11857.883 -11857.883 830 1828.2295 -2075.7871 -2075.7871 11715.86 -11715.86 840 1836.1989 -2076.03 -2076.03 12095.951 -12095.951 850 1806.7992 -2073.8356 -2073.8356 12485.462 -12485.462 860 1889.8731 -2079.0926 -2079.0926 12485.696 -12485.696 870 1879.6457 -2078.2828 -2078.2828 13039.623 -13039.623 880 1832.0939 -2075.1105 -2075.1105 12938.4 -12938.4 890 1875.4331 -2078.0004 -2078.0004 12216.702 -12216.702 900 1914.4276 -2080.7098 -2080.7098 12144.748 -12144.748 Loop time of 0.228267 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 900 1914.4276 -2080.7098 -2080.7098 12144.748 -12144.748 919 1914.4276 -2213.3188 -2213.3188 9764.087 -9764.087 Loop time of 0.049171 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 900 1914.4276 -2081.8053 -2081.8053 13963.686 -13963.686 910 1810.633 -2075.2099 -2075.2099 14043.827 -14043.827 920 1839.0572 -2077.3907 -2077.3907 13195.428 -13195.428 930 1875.3856 -2080.1678 -2080.1678 12550.917 -12550.917 940 1774.6978 -2073.9954 -2073.9954 12878.164 -12878.164 950 1739.4586 -2072.1025 -2072.1025 12381.741 -12381.741 960 1860.7393 -2080.5553 -2080.5553 11340.855 -11340.855 970 1675.5209 -2068.7733 -2068.7733 12264.795 -12264.795 980 1794.0159 -2076.9546 -2076.9546 12079.272 -12079.272 990 1965.1199 -2088.653 -2088.653 12866.959 -12866.959 1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447 Loop time of 0.228576 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447 1016 1860.4796 -2213.2478 -2213.2478 9385.9786 -9385.9786 Loop time of 0.04145 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447 1010 1725.5676 -2081.2141 -2081.2141 12659.195 -12659.195 1020 1776.6517 -2080.2782 -2080.2782 14283.292 -14283.292 1030 1892.8575 -2087.068 -2087.068 14207.132 -14207.132 1040 1779.8487 -2086.4423 -2086.4423 13177.279 -13177.279 1050 1827.1799 -2088.9648 -2088.9648 12860.512 -12860.512 1060 1788.3529 -2088.9653 -2088.9653 12121.719 -12121.719 1070 1710.9667 -2083.8206 -2083.8206 12445.746 -12445.746 1080 1828.553 -2086.433 -2086.433 12715.209 -12715.209 1090 1823.9802 -2088.7607 -2088.7607 12059.344 -12059.344 1100 1792.7229 -2089.0486 -2089.0486 11500.622 -11500.622 Loop time of 0.223155 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 1000 1792.7229 -2089.0486 -2089.0486 11500.622 -11500.622 1010 1699.0134 -2083.5757 -2083.5757 11300.601 -11300.601 1020 1628.0232 -2079.447 -2079.447 11165.976 -11165.976 1030 1649.3552 -2081.1852 -2081.1852 11327.923 -11327.923 1040 1780.5559 -2090.032 -2090.032 11432.453 -11432.453 1050 1757.6796 -2088.6549 -2088.6549 11052.281 -11052.281 1060 1707.3484 -2085.4178 -2085.4178 11557.124 -11557.124 1070 1740.6914 -2087.5927 -2087.5927 12294.274 -12294.274 1080 1770.6598 -2089.4669 -2089.4669 12907.34 -12907.34 1090 1742.39 -2087.4355 -2087.4355 13144.749 -13144.749 1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891 Loop time of 0.22732 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891 1116 1806.4889 -2213.2741 -2213.2741 9022.1362 -9022.1362 Loop time of 0.0412889 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891 1110 1759.3742 -2088.0631 -2088.0631 12373.16 -12373.16 1120 1741.0508 -2086.5288 -2086.5288 11902.565 -11902.565 1130 1752.2435 -2086.8177 -2086.8177 11844.496 -11844.496 1140 1786.7182 -2088.5202 -2088.5202 11401.503 -11401.503 1150 1760.1379 -2086.0667 -2086.0667 11634.293 -11634.293 1160 1737.621 -2083.7432 -2083.7432 12261.472 -12261.472 1170 1706.1721 -2080.6152 -2080.6152 11900.384 -11900.384 1180 1692.9524 -2078.4392 -2078.4392 11857.894 -11857.894 1190 1845.4734 -2086.9009 -2086.9009 12368.868 -12368.868 1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297 Loop time of 0.226668 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297 1217 1931.9798 -2213.2743 -2213.2743 9876.9115 -9876.9115 Loop time of 0.0441182 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297 1210 1844.6662 -2083.5459 -2083.5459 13676.012 -13676.012 1220 1823.5246 -2080.8506 -2080.8506 13754.811 -13754.811 1230 1855.1817 -2081.8069 -2081.8069 13072.56 -13072.56 1240 1817.3161 -2078.3873 -2078.3873 13440.344 -13440.344 1250 1846.7917 -2079.601 -2079.601 13176.331 -13176.331 1260 1879.5517 -2081.1956 -2081.1956 12521.935 -12521.935 1270 1856.8093 -2079.3203 -2079.3203 12606.391 -12606.391 1280 1802.8957 -2075.5089 -2075.5089 13433.639 -13433.639 1290 1858.5815 -2079.0007 -2079.0007 11938.06 -11938.06 1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601 Loop time of 0.229218 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601 1320 1855.8203 -2213.31 -2213.31 9361.0005 -9361.0005 Loop time of 0.0519319 on 1 procs for 20 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601 1310 1874.9965 -2079.9692 -2079.9692 11644.669 -11644.669 1320 1769.8025 -2073.0867 -2073.0867 11913.24 -11913.24 1330 1767.7322 -2072.9816 -2072.9816 11519.778 -11519.778 1340 1877.3892 -2080.2309 -2080.2309 11401.149 -11401.149 1350 1832.5468 -2077.3496 -2077.3496 11388.096 -11388.096 1360 1824.2863 -2076.9333 -2076.9333 13175.108 -13175.108 1370 1878.976 -2080.7152 -2080.7152 13742.012 -13742.012 1380 1853.0704 -2079.2587 -2079.2587 13419.479 -13419.479 1390 1879.4579 -2081.3358 -2081.3358 13342.696 -13342.696 1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759 Loop time of 0.227635 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759 1418 1900.1245 -2213.3012 -2213.3012 9665.7068 -9665.7068 Loop time of 0.044939 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759 1410 1901.6666 -2083.8299 -2083.8299 13518.235 -13518.235 1420 1818.6697 -2079.0462 -2079.0462 13733.805 -13733.805 1430 1760.3629 -2075.8907 -2075.8907 13140.244 -13140.244 1440 1797.4632 -2078.982 -2078.982 11102.802 -11102.802 1450 1787.354 -2078.9476 -2078.9476 11338.448 -11338.448 1460 1762.8326 -2077.925 -2077.925 11770.958 -11770.958 1470 1798.49 -2080.8371 -2080.8371 11559.353 -11559.353 1480 1811.1557 -2082.2118 -2082.2118 13113.303 -13113.303 1490 1874.659 -2086.985 -2086.985 13079.855 -13079.855 1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082 Loop time of 0.228696 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082 1519 1882.075 -2213.3023 -2213.3023 9541.1899 -9541.1899 Loop time of 0.0427539 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082 1510 1847.5745 -2086.6473 -2086.6473 13865.395 -13865.395 1520 1776.4045 -2082.7466 -2082.7466 12604.819 -12604.819 1530 1744.8455 -2081.3864 -2081.3864 11823.185 -11823.185 1540 1769.32 -2083.6389 -2083.6389 10753.254 -10753.254 1550 1767.1256 -2084.0617 -2084.0617 10187.637 -10187.637 1560 1736.4738 -2082.5362 -2082.5362 11049.891 -11049.891 1570 1700.4926 -2080.5399 -2080.5399 12042.247 -12042.247 1580 1696.0678 -2080.4908 -2080.4908 11552.055 -11552.055 1590 1720.0071 -2082.1654 -2082.1654 11110.307 -11110.307 1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751 Loop time of 0.228001 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751 1617 1810.361 -2213.2909 -2213.2909 9047.1326 -9047.1326 Loop time of 0.0451331 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751 1610 1738.2296 -2084.0656 -2084.0656 11367.025 -11367.025 1620 1732.2548 -2079.551 -2079.551 11352.482 -11352.482 1630 1823.6067 -2081.0447 -2081.0447 11759.019 -11759.019 1640 1747.0418 -2077.4773 -2077.4773 11967.929 -11967.929 1650 1811.7099 -2078.1627 -2078.1627 11353.138 -11353.138 1660 1706.9977 -2071.9188 -2071.9188 10638.169 -10638.169 1670 1829.7223 -2073.7338 -2073.7338 11869.478 -11869.478 1680 1811.4357 -2074.3495 -2074.3495 12307.737 -12307.737 1690 1714.1408 -2068.5122 -2068.5122 13422.716 -13422.716 1700 1889.8094 -2074.2435 -2074.2435 13671.805 -13671.805 Loop time of 0.225181 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 1600 1889.8094 -2074.2435 -2074.2435 13671.805 -13671.805 1610 1960.8575 -2078.866 -2078.866 12934.864 -12934.864 1620 1923.6166 -2076.54 -2076.54 14112.707 -14112.707 1630 1944.7555 -2078.2457 -2078.2457 13865.325 -13865.325 1640 1902.2989 -2075.9002 -2075.9002 13297.512 -13297.512 1650 1849.5907 -2072.9273 -2072.9273 13933.385 -13933.385 1660 1926.326 -2078.5135 -2078.5135 13981.854 -13981.854 1670 1920.9614 -2078.7358 -2078.7358 13767.146 -13767.146 1680 1850.6527 -2074.6766 -2074.6766 13812.372 -13812.372 1690 1863.9535 -2076.0517 -2076.0517 12782.004 -12782.004 1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592 Loop time of 0.227535 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592 1716 1893.9231 -2213.2837 -2213.2837 9620.0072 -9620.0072 Loop time of 0.038758 on 1 procs for 16 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592 1710 1875.7299 -2077.7377 -2077.7377 13345.116 -13345.116 1720 1898.0515 -2079.6613 -2079.6613 14132.452 -14132.452 1730 1882.8777 -2079.146 -2079.146 13699.059 -13699.059 1740 1816.9287 -2075.2717 -2075.2717 13073.965 -13073.965 1750 1862.4091 -2078.7296 -2078.7296 12789.163 -12789.163 1760 1893.0397 -2081.2522 -2081.2522 13312.699 -13312.699 1770 1834.7444 -2077.9575 -2077.9575 14033.233 -14033.233 1780 1864.6391 -2080.5104 -2080.5104 13228.094 -13228.094 1790 1854.6185 -2080.4852 -2080.4852 12156.34 -12156.34 1800 1783.2906 -2076.4283 -2076.4283 12334.453 -12334.453 Loop time of 0.228311 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1800 1783.2906 -2076.4283 -2076.4283 12334.453 -12334.453 1817 1783.2906 -2213.2924 -2213.2924 8858.239 -8858.239 Loop time of 0.042892 on 1 procs for 17 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 1800 1783.2906 -2076.1141 -2076.1141 12468.46 -12468.46 1810 1845.4581 -2080.8627 -2080.8627 12506.58 -12506.58 1820 1801.3296 -2078.6098 -2078.6098 13055.572 -13055.572 1830 1777.9523 -2077.7188 -2077.7188 12729.867 -12729.867 1840 1758.541 -2077.0154 -2077.0154 12518.443 -12518.443 1850 1828.6136 -2082.1861 -2082.1861 11837.329 -11837.329 1860 1826.6839 -2082.6205 -2082.6205 12848.747 -12848.747 1870 1848.9771 -2084.6985 -2084.6985 14273.245 -14273.245 1880 1859.0854 -2086.037 -2086.037 13956.23 -13956.23 1890 1826.3509 -2084.6002 -2084.6002 13737.356 -13737.356 1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117 Loop time of 0.226686 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117 1921 1856.0966 -2213.3256 -2213.3256 9364.6843 -9364.6843 Loop time of 0.0561171 on 1 procs for 21 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117 1910 1732.1651 -2081.2025 -2081.2025 13648.771 -13648.771 1920 1791.3554 -2081.3056 -2081.3056 13652.014 -13652.014 1930 1824.4855 -2083.5698 -2083.5698 13761.469 -13761.469 1940 1789.0389 -2083.4838 -2083.4838 12938.14 -12938.14 1950 1754.5722 -2081.062 -2081.062 13678.133 -13678.133 1960 1790.0373 -2080.9357 -2080.9357 13972.404 -13972.404 1970 1815.9084 -2082.4892 -2082.4892 13423.516 -13423.516 1980 1741.0456 -2079.056 -2079.056 13024.446 -13024.446 1990 1845.2042 -2082.4853 -2082.4853 12369.149 -12369.149 2000 1726.2212 -2078.0219 -2078.0219 12670.669 -12670.669 Loop time of 0.226301 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 1900 1726.2212 -2078.0219 -2078.0219 12670.669 -12670.669 1910 1859.235 -2087.1634 -2087.1634 12382.624 -12382.624 1920 1859.3456 -2087.6091 -2087.6091 12482.545 -12482.545 1930 1748.0548 -2080.7392 -2080.7392 13217.457 -13217.457 1940 1876.5822 -2089.6972 -2089.6972 12827.369 -12827.369 1950 1858.9549 -2089.1237 -2089.1237 12267.563 -12267.563 1960 1661.6597 -2076.6976 -2076.6976 13069.247 -13069.247 1970 1739.6756 -2082.3166 -2082.3166 13000.655 -13000.655 1980 1831.8527 -2088.8393 -2088.8393 11823.386 -11823.386 1990 1661.818 -2078.0492 -2078.0492 12159.308 -12159.308 2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457 Loop time of 0.228493 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457 2019 1700.7919 -2213.3012 -2213.3012 8294.8879 -8294.8879 Loop time of 0.0509 on 1 procs for 19 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457 2010 1861.3608 -2091.7401 -2091.7401 11627.567 -11627.567 2020 1723.5921 -2082.9109 -2082.9109 11679.426 -11679.426 2030 1715.155 -2082.5582 -2082.5582 12295.003 -12295.003 2040 1850.4844 -2091.6449 -2091.6449 12563.959 -12563.959 2050 1761.29 -2085.9529 -2085.9529 13011.92 -13011.92 2060 1706.9101 -2082.541 -2082.541 13421.673 -13421.673 2070 1819.5707 -2090.0959 -2090.0959 12744.935 -12744.935 2080 1798.901 -2088.8739 -2088.8739 12477.746 -12477.746 2090 1722.8968 -2084.0198 -2084.0198 12266.395 -12266.395 2100 1780.5329 -2087.9446 -2087.9446 12351.983 -12351.983 Loop time of 0.226199 on 1 procs for 100 steps with 511 atoms Memory usage per processor = 4.27283 Mbytes Step Temp PotEng pe Press press 2100 1780.5329 -2087.9446 -2087.9446 12351.983 -12351.983 2118 1780.5329 -2213.3048 -2213.3048 8843.7542 -8843.7542 Loop time of 0.048214 on 1 procs for 18 steps with 511 atoms Memory usage per processor = 3.58618 Mbytes Step Temp PotEng pe Press press 2100 1780.5329 -2081.5748 -2081.5748 11485.708 -11485.708 Loop time of 7.15228 on 1 procs for 18 steps with 511 atoms PRD stats: Dephase time (%) = 1.34597 (18.8187) Dynamics time (%) = 4.54905 (63.6027) Quench time (%) = 0.940575 (13.1507) Other time (%) = 0.0726786 (1.01616) 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