LAMMPS (5 Oct 2016) Processor partition = 0 Lattice spacing in x,y,z = 5.431 5.431 5.431 Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) 1 by 1 by 2 MPI processor grid Created 512 atoms 512 atoms in group Si 1 atoms in group del Deleted 1 atoms, new total = 511 Reading potential file Si.sw with DATE: 2007-06-11 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.77118 ghost atom cutoff = 4.77118 binsize = 2.38559, bins = 10 10 10 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Memory usage per processor = 2.39553 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 0.140471 on 2 procs for 100 steps with 511 atoms Performance: 61.507 ns/day, 0.390 hours/ns, 711.891 timesteps/s 99.3% CPU use with 2 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12779 | 0.13231 | 0.13683 | 1.2 | 94.19 Neigh | 0.00081992 | 0.00083506 | 0.0008502 | 0.1 | 0.59 Comm | 0.0013731 | 0.0058917 | 0.01041 | 5.9 | 4.19 Output | 0.0001235 | 0.00012493 | 0.00012636 | 0.0 | 0.09 Modify | 0.00095987 | 0.00099969 | 0.0010395 | 0.1 | 0.71 Other | | 0.0003067 | | | 0.22 Nlocal: 255.5 ave 260 max 251 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 742.5 ave 747 max 738 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 6998 ave 7131 max 6865 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 13996 Ave neighs/atom = 27.3894 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during PRD (../prd.cpp:216) Neighbor list info ... 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.77118 ghost atom cutoff = 4.77118 binsize = 2.38559, bins = 10 10 10 Setting up cg style minimization ... Unit style : metal Memory usage per processor = 5.95803 Mbytes Step Temp PotEng c_pe Press v_press 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 110 1083.0647 -2211.4354 -2211.4354 7410.368 -7410.368 114 1083.0647 -2211.6275 -2211.6275 7404.1637 -7404.1637 Loop time of 0.017952 on 2 procs for 14 steps with 511 atoms 97.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 100 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 Setting up Verlet run ... Unit style : metal Current step : 100 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 100 1800 -2152.0805 -2152.0805 16938.978 -16938.978 110 1452.8121 -2126.5059 -2126.5059 16445.748 -16445.748 Loop time of 0.0149654 on 2 procs for 10 steps with 511 atoms 100.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 110 1452.8121 -2126.5059 -2126.5059 16445.748 -16445.748 120 1452.8121 -2211.385 -2211.385 9966.2972 -9966.2972 125 1452.8121 -2211.6347 -2211.6347 9949.3951 -9949.3951 Loop time of 0.0200886 on 2 procs for 15 steps with 511 atoms 99.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 110 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 110 1800 -2126.5059 -2126.5059 18830.257 -18830.257 120 1639.7977 -2113.5848 -2113.5848 18464.351 -18464.351 Loop time of 0.0151634 on 2 procs for 10 steps with 511 atoms 98.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 120 1639.7977 -2113.5848 -2113.5848 18464.351 -18464.351 130 1639.7977 -2211.3624 -2211.3624 11262.955 -11262.955 135 1639.7977 -2211.6325 -2211.6325 11233.071 -11233.071 Loop time of 0.0189013 on 2 procs for 15 steps with 511 atoms 97.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 120 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 120 1800 -2113.5848 -2113.5848 19564.632 -19564.632 130 1765.2302 -2109.1677 -2109.1677 19433.114 -19433.114 Loop time of 0.0154111 on 2 procs for 10 steps with 511 atoms 100.6% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 130 1765.2302 -2109.1677 -2109.1677 19433.114 -19433.114 140 1765.2302 -2211.2936 -2211.2936 12190.144 -12190.144 145 1765.2302 -2211.6272 -2211.6272 12074.895 -12074.895 Loop time of 0.0180929 on 2 procs for 15 steps with 511 atoms 102.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 130 1800 -2109.1677 -2109.1677 19671.915 -19671.915 140 1727.1459 -2102.4673 -2102.4673 18699.921 -18699.921 Loop time of 0.015569 on 2 procs for 10 steps with 511 atoms 99.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 140 1727.1459 -2102.4673 -2102.4673 18699.921 -18699.921 150 1727.1459 -2211.2768 -2211.2768 11844.26 -11844.26 155 1727.1459 -2211.6278 -2211.6278 11827.34 -11827.34 Loop time of 0.019031 on 2 procs for 15 steps with 511 atoms 99.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 140 1800 -2102.4673 -2102.4673 19200.287 -19200.287 150 1873.4316 -2105.5148 -2105.5148 18696.671 -18696.671 Loop time of 0.0156264 on 2 procs for 10 steps with 511 atoms 99.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 150 1873.4316 -2105.5148 -2105.5148 18696.671 -18696.671 160 1873.4316 -2211.2686 -2211.2686 12836.895 -12836.895 165 1873.4316 -2211.6254 -2211.6254 12841.869 -12841.869 Loop time of 0.0193679 on 2 procs for 15 steps with 511 atoms 100.7% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 150 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 150 1800 -2105.5148 -2105.5148 18192.338 -18192.338 160 1739.8849 -2099.953 -2099.953 17848.765 -17848.765 Loop time of 0.0165484 on 2 procs for 10 steps with 511 atoms 99.7% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 160 1739.8849 -2099.953 -2099.953 17848.765 -17848.765 170 1739.8849 -2211.2979 -2211.2979 11990.301 -11990.301 175 1739.8849 -2211.6299 -2211.6299 11913.622 -11913.622 Loop time of 0.0199051 on 2 procs for 15 steps with 511 atoms 100.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 160 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 160 1800 -2099.953 -2099.953 18261.639 -18261.639 170 1854.2674 -2101.9779 -2101.9779 17721.606 -17721.606 Loop time of 0.0170225 on 2 procs for 10 steps with 511 atoms 102.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 170 1854.2674 -2101.9779 -2101.9779 17721.606 -17721.606 180 1854.2674 -2211.372 -2211.372 11119.963 -11119.963 190 1854.2674 -2213.1593 -2213.1593 9338.7993 -9338.7993 194 1854.2674 -2213.3093 -2213.3093 9351.8854 -9351.8854 Loop time of 0.0288336 on 2 procs for 24 steps with 511 atoms 100.6% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 160 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 160 1800 -2099.953 -2099.953 18261.639 -18261.639 170 1833.7696 -2100.7459 -2100.7459 18138.576 -18138.576 Loop time of 0.017066 on 2 procs for 10 steps with 511 atoms 99.6% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 170 1833.7696 -2100.7459 -2100.7459 18138.576 -18138.576 180 1833.7696 -2211.1873 -2211.1873 12604.627 -12604.627 186 1833.7696 -2211.6385 -2211.6385 12560.382 -12560.382 Loop time of 0.020402 on 2 procs for 16 steps with 511 atoms 100.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 170 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 170 1800 -2100.7459 -2100.7459 17906.644 -17906.644 180 1765.9334 -2097.1666 -2097.1666 16932.712 -16932.712 Loop time of 0.016628 on 2 procs for 10 steps with 511 atoms 99.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 180 1765.9334 -2097.1666 -2097.1666 16932.712 -16932.712 190 1765.9334 -2212.8409 -2212.8409 8728.9873 -8728.9873 196 1765.9334 -2213.3037 -2213.3037 8751.4381 -8751.4381 Loop time of 0.0198381 on 2 procs for 16 steps with 511 atoms 100.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 170 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 170 1800 -2100.7459 -2100.7459 17906.644 -17906.644 180 1734.5367 -2095.1233 -2095.1233 17606.216 -17606.216 Loop time of 0.0166509 on 2 procs for 10 steps with 511 atoms 99.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 180 1734.5367 -2095.1233 -2095.1233 17606.216 -17606.216 190 1734.5367 -2211.1798 -2211.1798 11888.263 -11888.263 196 1734.5367 -2211.6376 -2211.6376 11881.363 -11881.363 Loop time of 0.0206946 on 2 procs for 16 steps with 511 atoms 99.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 180 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 180 1800 -2095.1233 -2095.1233 18055.822 -18055.822 190 1782.9451 -2092.6901 -2092.6901 17853.633 -17853.633 Loop time of 0.0166318 on 2 procs for 10 steps with 511 atoms 99.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 190 1782.9451 -2092.6901 -2092.6901 17853.633 -17853.633 200 1782.9451 -2211.9158 -2211.9158 8813.3194 -8813.3194 208 1782.9451 -2213.2928 -2213.2928 8891.8715 -8891.8715 Loop time of 0.0210891 on 2 procs for 18 steps with 511 atoms 101.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 180 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 180 1800 -2095.1233 -2095.1233 18055.822 -18055.822 190 1889.416 -2099.7215 -2099.7215 17502.237 -17502.237 Loop time of 0.0165625 on 2 procs for 10 steps with 511 atoms 102.6% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 190 1889.416 -2099.7215 -2099.7215 17502.237 -17502.237 200 1889.416 -2212.654 -2212.654 9529.2885 -9529.2885 207 1889.416 -2213.3112 -2213.3112 9598.4287 -9598.4287 Loop time of 0.020263 on 2 procs for 17 steps with 511 atoms 101.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 180 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 180 1800 -2095.1233 -2095.1233 18055.822 -18055.822 190 1789.4669 -2093.2544 -2093.2544 18249.812 -18249.812 Loop time of 0.0169406 on 2 procs for 10 steps with 511 atoms 100.3% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 190 1789.4669 -2093.2544 -2093.2544 18249.812 -18249.812 200 1789.4669 -2211.2032 -2211.2032 12263.146 -12263.146 206 1789.4669 -2211.6361 -2211.6361 12255.749 -12255.749 Loop time of 0.0208929 on 2 procs for 16 steps with 511 atoms 95.7% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 190 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 190 1800 -2093.2544 -2093.2544 18322.154 -18322.154 200 1827.12 -2093.8655 -2093.8655 17845.279 -17845.279 Loop time of 0.0166101 on 2 procs for 10 steps with 511 atoms 96.3% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 200 1827.12 -2093.8655 -2093.8655 17845.279 -17845.279 216 1827.12 -2211.6312 -2211.6312 12508.969 -12508.969 Loop time of 0.020853 on 2 procs for 16 steps with 511 atoms 98.3% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 100 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 100 1827.12 -2093.8655 -2093.8655 17845.279 -17845.279 110 1832.5302 -2093.0926 -2093.0926 16599.427 -16599.427 120 1623.718 -2078.2679 -2078.2679 15980.462 -15980.462 130 1630.1536 -2077.5851 -2077.5851 14217.378 -14217.378 140 1768.6467 -2085.3823 -2085.3823 13262.535 -13262.535 150 1718.5469 -2080.6672 -2080.6672 14210.952 -14210.952 160 1677.9223 -2076.5965 -2076.5965 15621.549 -15621.549 170 1872.9013 -2087.9619 -2087.9619 16543.213 -16543.213 180 1926.2314 -2089.995 -2089.995 17413.928 -17413.928 190 1832.8331 -2082.5913 -2082.5913 18333.303 -18333.303 200 1854.622 -2082.9246 -2082.9246 18220.687 -18220.687 Loop time of 0.166012 on 2 procs for 100 steps with 511 atoms 99.7% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 200 1854.622 -2082.9246 -2082.9246 18220.687 -18220.687 220 1854.622 -2213.3098 -2213.3098 9353.7749 -9353.7749 Loop time of 0.025629 on 2 procs for 20 steps with 511 atoms 99.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 200 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 200 1854.622 -2083.942 -2083.942 15648.914 -15648.914 210 1866.0436 -2083.6644 -2083.6644 15954.664 -15954.664 220 1909.6616 -2085.6012 -2085.6012 15456.335 -15456.335 230 1816.6916 -2078.6728 -2078.6728 15222.335 -15222.335 240 1797.2007 -2076.6764 -2076.6764 13473.733 -13473.733 250 1795.4485 -2075.8426 -2075.8426 12661.411 -12661.411 260 1762.1245 -2072.9294 -2072.9294 12791.645 -12791.645 270 1740.2012 -2070.7355 -2070.7355 12364.389 -12364.389 280 1798.7066 -2073.7782 -2073.7782 12557.303 -12557.303 290 1913.6232 -2080.5194 -2080.5194 14256.259 -14256.259 300 1895.0855 -2078.5596 -2078.5596 16325.952 -16325.952 Loop time of 0.167691 on 2 procs for 100 steps with 511 atoms 100.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 300 1895.0855 -2078.5596 -2078.5596 16325.952 -16325.952 316 1895.0855 -2213.3034 -2213.3034 9627.7838 -9627.7838 Loop time of 0.0206101 on 2 procs for 16 steps with 511 atoms 101.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 300 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 300 1895.0855 -2076.3958 -2076.3958 14905.848 -14905.848 310 2068.7832 -2087.3124 -2087.3124 14821.902 -14821.902 320 1917.9485 -2077.153 -2077.153 15353.915 -15353.915 330 1836.7846 -2071.7796 -2071.7796 14028.109 -14028.109 340 1940.0548 -2078.6842 -2078.6842 12557.252 -12557.252 350 1774.8675 -2067.9907 -2067.9907 12356.99 -12356.99 360 1714.6042 -2064.2012 -2064.2012 11762.473 -11762.473 370 1828.6732 -2071.8491 -2071.8491 11683.538 -11683.538 380 1810.9591 -2070.7824 -2070.7824 14230.534 -14230.534 390 1998.071 -2083.3137 -2083.3137 16176.982 -16176.982 400 2139.9451 -2093.181 -2093.181 17737.163 -17737.163 Loop time of 0.166613 on 2 procs for 100 steps with 511 atoms 99.6% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 400 2139.9451 -2093.181 -2093.181 17737.163 -17737.163 417 2139.9451 -2213.3144 -2213.3144 11314.782 -11314.782 Loop time of 0.0224299 on 2 procs for 17 steps with 511 atoms 98.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 400 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 400 2139.9451 -2093.181 -2093.181 17737.163 -17737.163 Setting up Verlet run ... Unit style : metal Current step : 400 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 400 1800 -2081.8654 -2081.8654 15093.016 -15093.016 410 1842.3232 -2085.3218 -2085.3218 14478.027 -14478.027 Loop time of 0.0166609 on 2 procs for 10 steps with 511 atoms 96.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 410 1842.3232 -2085.3218 -2085.3218 14478.027 -14478.027 427 1842.3232 -2213.3101 -2213.3101 9268.7414 -9268.7414 Loop time of 0.021903 on 2 procs for 17 steps with 511 atoms 100.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 410 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 410 1800 -2085.3218 -2085.3218 14187.348 -14187.348 420 1772.3705 -2084.1569 -2084.1569 13270.929 -13270.929 Loop time of 0.0169911 on 2 procs for 10 steps with 511 atoms 100.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 420 1772.3705 -2084.1569 -2084.1569 13270.929 -13270.929 437 1772.3705 -2213.3127 -2213.3127 8784.4484 -8784.4484 Loop time of 0.0234895 on 2 procs for 17 steps with 511 atoms 97.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 420 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 420 1800 -2084.1569 -2084.1569 13460.69 -13460.69 430 1835.6223 -2087.1873 -2087.1873 14266.422 -14266.422 Loop time of 0.0167985 on 2 procs for 10 steps with 511 atoms 101.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 430 1835.6223 -2087.1873 -2087.1873 14266.422 -14266.422 446 1835.6223 -2213.3029 -2213.3029 9225.134 -9225.134 Loop time of 0.021486 on 2 procs for 16 steps with 511 atoms 100.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 430 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 430 1800 -2087.1873 -2087.1873 14021.766 -14021.766 440 1855.7704 -2091.5781 -2091.5781 12869.646 -12869.646 Loop time of 0.0168695 on 2 procs for 10 steps with 511 atoms 100.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 440 1855.7704 -2091.5781 -2091.5781 12869.646 -12869.646 456 1855.7704 -2213.3003 -2213.3003 9362.3417 -9362.3417 Loop time of 0.022666 on 2 procs for 16 steps with 511 atoms 101.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 440 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 440 1800 -2091.5781 -2091.5781 12486.611 -12486.611 450 1828.319 -2094.185 -2094.185 13059.076 -13059.076 Loop time of 0.0164355 on 2 procs for 10 steps with 511 atoms 103.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 450 1828.319 -2094.185 -2094.185 13059.076 -13059.076 466 1828.319 -2213.3014 -2213.3014 9177.175 -9177.175 Loop time of 0.0221541 on 2 procs for 16 steps with 511 atoms 101.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 450 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 450 1800 -2094.185 -2094.185 12864.58 -12864.58 460 1737.9105 -2090.7979 -2090.7979 13186.64 -13186.64 Loop time of 0.0165958 on 2 procs for 10 steps with 511 atoms 96.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 460 1737.9105 -2090.7979 -2090.7979 13186.64 -13186.64 476 1737.9105 -2213.2979 -2213.2979 8555.4631 -8555.4631 Loop time of 0.0211868 on 2 procs for 16 steps with 511 atoms 99.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 460 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 460 1800 -2090.7979 -2090.7979 13613.075 -13613.075 470 1850.8019 -2094.8772 -2094.8772 13189.811 -13189.811 Loop time of 0.0161209 on 2 procs for 10 steps with 511 atoms 105.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 470 1850.8019 -2094.8772 -2094.8772 13189.811 -13189.811 486 1850.8019 -2213.2974 -2213.2974 9330.3915 -9330.3915 Loop time of 0.0224555 on 2 procs for 16 steps with 511 atoms 98.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 470 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 470 1800 -2094.8772 -2094.8772 12840.901 -12840.901 480 1693.2923 -2088.5151 -2088.5151 12918.632 -12918.632 Loop time of 0.016073 on 2 procs for 10 steps with 511 atoms 99.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 480 1693.2923 -2088.5151 -2088.5151 12918.632 -12918.632 496 1693.2923 -2213.2982 -2213.2982 8246.2108 -8246.2108 Loop time of 0.0222034 on 2 procs for 16 steps with 511 atoms 96.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 480 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 480 1800 -2088.5151 -2088.5151 13651.508 -13651.508 490 1832.5743 -2091.3312 -2091.3312 12826.919 -12826.919 Loop time of 0.0158527 on 2 procs for 10 steps with 511 atoms 97.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 490 1832.5743 -2091.3312 -2091.3312 12826.919 -12826.919 507 1832.5743 -2213.3108 -2213.3108 9201.9121 -9201.9121 Loop time of 0.0216216 on 2 procs for 17 steps with 511 atoms 97.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 490 1800 -2091.3312 -2091.3312 12603.197 -12603.197 500 1772.2757 -2090.1559 -2090.1559 12988.766 -12988.766 Loop time of 0.0156019 on 2 procs for 10 steps with 511 atoms 96.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 500 1772.2757 -2090.1559 -2090.1559 12988.766 -12988.766 517 1772.2757 -2213.3106 -2213.3106 8788.0261 -8788.0261 Loop time of 0.0219231 on 2 procs for 17 steps with 511 atoms 98.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 400 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 400 1772.2757 -2090.1559 -2090.1559 12988.766 -12988.766 410 1748.9919 -2089.2301 -2089.2301 13716.256 -13716.256 420 1702.5381 -2086.6936 -2086.6936 12720.753 -12720.753 430 1690.0133 -2086.2603 -2086.2603 12260.616 -12260.616 440 1719.8114 -2088.51 -2088.51 11265.105 -11265.105 450 1640.7412 -2083.4394 -2083.4394 11994.82 -11994.82 460 1679.7845 -2085.9959 -2085.9959 12799.552 -12799.552 470 1750.7291 -2090.5016 -2090.5016 13234.271 -13234.271 480 1743.7974 -2089.789 -2089.789 14329.173 -14329.173 490 1735.5132 -2088.9089 -2088.9089 14486.528 -14486.528 500 1840.1153 -2095.4055 -2095.4055 14123.365 -14123.365 Loop time of 0.161759 on 2 procs for 100 steps with 511 atoms 99.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 500 1840.1153 -2095.4055 -2095.4055 14123.365 -14123.365 517 1840.1153 -2213.314 -2213.314 9250.7877 -9250.7877 Loop time of 0.0232911 on 2 procs for 17 steps with 511 atoms 98.7% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 500 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 500 1840.1153 -2088.9106 -2088.9106 14516.233 -14516.233 510 1838.4224 -2088.3966 -2088.3966 14893.801 -14893.801 520 1845.2305 -2088.4979 -2088.4979 14029.333 -14029.333 530 1793.9645 -2084.8189 -2084.8189 13405.819 -13405.819 540 1739.904 -2080.9478 -2080.9478 12480.573 -12480.573 550 1760.0992 -2081.9208 -2081.9208 11581.153 -11581.153 560 1687.2606 -2076.6773 -2076.6773 11011.503 -11011.503 570 1659.6765 -2074.3067 -2074.3067 11122.382 -11122.382 580 1727.6126 -2078.0558 -2078.0558 11834.584 -11834.584 590 1889.2026 -2087.8632 -2087.8632 12826.666 -12826.666 600 1899.2157 -2087.7156 -2087.7156 14192.624 -14192.624 Loop time of 0.162828 on 2 procs for 100 steps with 511 atoms 99.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 600 1899.2157 -2087.7156 -2087.7156 14192.624 -14192.624 617 1899.2157 -2213.3084 -2213.3084 9657.0302 -9657.0302 Loop time of 0.022918 on 2 procs for 17 steps with 511 atoms 100.3% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 600 1899.2157 -2087.7156 -2087.7156 14192.624 -14192.624 Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 600 1800 -2085.8105 -2085.8105 13260.091 -13260.091 610 1747.4938 -2081.6716 -2081.6716 13133.441 -13133.441 Loop time of 0.0155599 on 2 procs for 10 steps with 511 atoms 99.6% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 610 1747.4938 -2081.6716 -2081.6716 13133.441 -13133.441 627 1747.4938 -2213.3035 -2213.3035 8619.5258 -8619.5258 Loop time of 0.0215666 on 2 procs for 17 steps with 511 atoms 99.7% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 610 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 610 1800 -2081.6716 -2081.6716 13494.057 -13494.057 620 1826.1591 -2082.6813 -2082.6813 13914.123 -13914.123 Loop time of 0.0157349 on 2 procs for 10 steps with 511 atoms 104.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 620 1826.1591 -2082.6813 -2082.6813 13914.123 -13914.123 637 1826.1591 -2213.3041 -2213.3041 9160.9419 -9160.9419 Loop time of 0.0231731 on 2 procs for 17 steps with 511 atoms 99.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 620 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 620 1800 -2082.6813 -2082.6813 13734.461 -13734.461 630 1856.2816 -2085.7048 -2085.7048 11677.224 -11677.224 Loop time of 0.0159154 on 2 procs for 10 steps with 511 atoms 100.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 630 1856.2816 -2085.7048 -2085.7048 11677.224 -11677.224 647 1856.2816 -2213.302 -2213.302 9363.8518 -9363.8518 Loop time of 0.0224912 on 2 procs for 17 steps with 511 atoms 102.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 630 1800 -2085.7048 -2085.7048 11290.678 -11290.678 640 1676.9318 -2076.9215 -2076.9215 12366.58 -12366.58 Loop time of 0.0157809 on 2 procs for 10 steps with 511 atoms 101.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 640 1676.9318 -2076.9215 -2076.9215 12366.58 -12366.58 657 1676.9318 -2213.3068 -2213.3068 8135.0967 -8135.0967 Loop time of 0.0222816 on 2 procs for 17 steps with 511 atoms 105.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 640 1800 -2076.9215 -2076.9215 13211.821 -13211.821 650 1831.759 -2078.2847 -2078.2847 12637.206 -12637.206 Loop time of 0.0157838 on 2 procs for 10 steps with 511 atoms 98.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 650 1831.759 -2078.2847 -2078.2847 12637.206 -12637.206 667 1831.759 -2213.3048 -2213.3048 9196.2517 -9196.2517 Loop time of 0.0230327 on 2 procs for 17 steps with 511 atoms 102.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 650 1800 -2078.2847 -2078.2847 12419.083 -12419.083 660 1875.4708 -2082.5496 -2082.5496 12397.142 -12397.142 Loop time of 0.0160151 on 2 procs for 10 steps with 511 atoms 99.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 660 1875.4708 -2082.5496 -2082.5496 12397.142 -12397.142 677 1875.4708 -2213.3049 -2213.3049 9495.9451 -9495.9451 Loop time of 0.0225149 on 2 procs for 17 steps with 511 atoms 97.7% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 660 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 660 1800 -2082.5496 -2082.5496 11878.804 -11878.804 670 1810.1638 -2082.543 -2082.543 12828.347 -12828.347 Loop time of 0.0161669 on 2 procs for 10 steps with 511 atoms 99.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 670 1810.1638 -2082.543 -2082.543 12828.347 -12828.347 687 1810.1638 -2213.2978 -2213.2978 9052.211 -9052.211 Loop time of 0.0225189 on 2 procs for 17 steps with 511 atoms 102.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 670 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 670 1800 -2082.543 -2082.543 12758.542 -12758.542 680 1803.1635 -2082.0782 -2082.0782 12413.317 -12413.317 Loop time of 0.0165329 on 2 procs for 10 steps with 511 atoms 102.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 680 1803.1635 -2082.0782 -2082.0782 12413.317 -12413.317 697 1803.1635 -2213.3036 -2213.3036 9003.1895 -9003.1895 Loop time of 0.0231855 on 2 procs for 17 steps with 511 atoms 101.3% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 680 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 680 1800 -2082.0782 -2082.0782 12391.59 -12391.59 690 1779.7228 -2080.0736 -2080.0736 11936.553 -11936.553 Loop time of 0.0168421 on 2 procs for 10 steps with 511 atoms 100.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 690 1779.7228 -2080.0736 -2080.0736 11936.553 -11936.553 708 1779.7228 -2213.3162 -2213.3162 8835.953 -8835.953 Loop time of 0.0249674 on 2 procs for 18 steps with 511 atoms 100.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 690 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 690 1800 -2080.0736 -2080.0736 12075.818 -12075.818 700 1819.4375 -2080.6835 -2080.6835 11505.508 -11505.508 Loop time of 0.0165992 on 2 procs for 10 steps with 511 atoms 96.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 700 1819.4375 -2080.6835 -2080.6835 11505.508 -11505.508 718 1819.4375 -2213.3102 -2213.3102 9112.546 -9112.546 Loop time of 0.0254416 on 2 procs for 18 steps with 511 atoms 98.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 600 1819.4375 -2080.6835 -2080.6835 11505.508 -11505.508 610 1812.8351 -2079.6007 -2079.6007 11577.484 -11577.484 620 1748.5945 -2074.7281 -2074.7281 12494.608 -12494.608 630 1797.0096 -2077.2621 -2077.2621 12294.208 -12294.208 640 1865.8971 -2081.113 -2081.113 12632.1 -12632.1 650 1844.5788 -2079.0795 -2079.0795 12456.695 -12456.695 660 1846.1801 -2078.6366 -2078.6366 13059.499 -13059.499 670 1894.2838 -2081.324 -2081.324 13409.456 -13409.456 680 1878.4872 -2079.9046 -2079.9046 13333.435 -13333.435 690 1861.8376 -2078.5469 -2078.5469 13277.617 -13277.617 700 1861.0111 -2078.3124 -2078.3124 12880.954 -12880.954 Loop time of 0.165523 on 2 procs for 100 steps with 511 atoms 100.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 700 1861.0111 -2078.3124 -2078.3124 12880.954 -12880.954 718 1861.0111 -2213.3117 -2213.3117 9397.7579 -9397.7579 Loop time of 0.0248415 on 2 procs for 18 steps with 511 atoms 98.6% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 700 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 700 1861.0111 -2078.3124 -2078.3124 12880.954 -12880.954 710 1858.4684 -2078.0537 -2078.0537 13666.88 -13666.88 720 1820.6467 -2075.5248 -2075.5248 14605.706 -14605.706 730 1909.4203 -2081.4085 -2081.4085 14527.362 -14527.362 740 1922.9539 -2082.4785 -2082.4785 14022.143 -14022.143 750 1797.7507 -2074.5168 -2074.5168 14205.78 -14205.78 760 1872.8447 -2079.839 -2079.839 13549.308 -13549.308 770 1871.8195 -2080.2232 -2080.2232 13629.571 -13629.571 780 1842.177 -2078.8225 -2078.8225 12353.562 -12353.562 790 1830.6278 -2078.7046 -2078.7046 12369.572 -12369.572 800 1751.6989 -2074.1376 -2074.1376 13445.471 -13445.471 Loop time of 0.166493 on 2 procs for 100 steps with 511 atoms 100.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 800 1751.6989 -2074.1376 -2074.1376 13445.471 -13445.471 818 1751.6989 -2213.3132 -2213.3132 8643.3017 -8643.3017 Loop time of 0.0247641 on 2 procs for 18 steps with 511 atoms 98.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 800 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 800 1751.6989 -2082.6513 -2082.6513 11869.875 -11869.875 810 1779.7087 -2085.1316 -2085.1316 12266.531 -12266.531 820 1699.8994 -2080.4161 -2080.4161 12270.723 -12270.723 830 1824.0988 -2089.1142 -2089.1142 12517.952 -12517.952 840 1812.6504 -2088.8684 -2088.8684 13279.068 -13279.068 850 1783.0346 -2087.453 -2087.453 13432.01 -13432.01 860 1773.0712 -2087.3067 -2087.3067 13415.676 -13415.676 870 1798.1682 -2089.4665 -2089.4665 12980.836 -12980.836 880 1701.0683 -2083.5261 -2083.5261 12004.452 -12004.452 890 1682.9206 -2082.6766 -2082.6766 11813.721 -11813.721 900 1770.1399 -2088.6643 -2088.6643 12348.33 -12348.33 Loop time of 0.167336 on 2 procs for 100 steps with 511 atoms 100.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 900 1770.1399 -2088.6643 -2088.6643 12348.33 -12348.33 918 1770.1399 -2213.3151 -2213.3151 8773.0451 -8773.0451 Loop time of 0.0245042 on 2 procs for 18 steps with 511 atoms 100.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 900 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 900 1770.1399 -2088.6643 -2088.6643 12348.33 -12348.33 Setting up Verlet run ... Unit style : metal Current step : 900 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 900 1800 -2078.5784 -2078.5784 12957.229 -12957.229 910 1780.6005 -2077.4865 -2077.4865 12093.46 -12093.46 Loop time of 0.0160356 on 2 procs for 10 steps with 511 atoms 99.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 910 1780.6005 -2077.4865 -2077.4865 12093.46 -12093.46 927 1780.6005 -2213.2985 -2213.2985 8845.5867 -8845.5867 Loop time of 0.021359 on 2 procs for 17 steps with 511 atoms 98.3% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 910 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 910 1800 -2077.4865 -2077.4865 12226.697 -12226.697 920 1866.6862 -2082.0843 -2082.0843 12419.409 -12419.409 Loop time of 0.0160353 on 2 procs for 10 steps with 511 atoms 99.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 920 1866.6862 -2082.0843 -2082.0843 12419.409 -12419.409 938 1866.6862 -2213.3147 -2213.3147 9433.7542 -9433.7542 Loop time of 0.0230105 on 2 procs for 18 steps with 511 atoms 99.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 920 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 920 1800 -2082.0843 -2082.0843 11961.404 -11961.404 930 1898.6197 -2088.8696 -2088.8696 11535.769 -11535.769 Loop time of 0.016165 on 2 procs for 10 steps with 511 atoms 99.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 930 1898.6197 -2088.8696 -2088.8696 11535.769 -11535.769 947 1898.6197 -2213.2996 -2213.2996 9656.5329 -9656.5329 Loop time of 0.0222549 on 2 procs for 17 steps with 511 atoms 98.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 930 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 930 1800 -2088.8696 -2088.8696 10858.443 -10858.443 940 1751.0784 -2085.9566 -2085.9566 11071.123 -11071.123 Loop time of 0.016077 on 2 procs for 10 steps with 511 atoms 99.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 940 1751.0784 -2085.9566 -2085.9566 11071.123 -11071.123 957 1751.0784 -2213.2989 -2213.2989 8646.3949 -8646.3949 Loop time of 0.022476 on 2 procs for 17 steps with 511 atoms 100.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 940 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 940 1800 -2085.9566 -2085.9566 11407.12 -11407.12 950 1817.1143 -2087.4296 -2087.4296 11589.836 -11589.836 Loop time of 0.0160758 on 2 procs for 10 steps with 511 atoms 99.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 950 1817.1143 -2087.4296 -2087.4296 11589.836 -11589.836 967 1817.1143 -2213.3032 -2213.3032 9095.5303 -9095.5303 Loop time of 0.0223181 on 2 procs for 17 steps with 511 atoms 98.6% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 950 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 950 1800 -2087.4296 -2087.4296 11472.294 -11472.294 960 1681.4145 -2079.9283 -2079.9283 11032.282 -11032.282 Loop time of 0.016258 on 2 procs for 10 steps with 511 atoms 98.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 960 1681.4145 -2079.9283 -2079.9283 11032.282 -11032.282 978 1681.4145 -2213.3157 -2213.3157 8161.0891 -8161.0891 Loop time of 0.023927 on 2 procs for 18 steps with 511 atoms 98.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 960 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 960 1800 -2079.9283 -2079.9283 11846.735 -11846.735 970 1812.5719 -2081.0667 -2081.0667 12418.655 -12418.655 Loop time of 0.0165391 on 2 procs for 10 steps with 511 atoms 99.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 970 1812.5719 -2081.0667 -2081.0667 12418.655 -12418.655 988 1812.5719 -2213.3168 -2213.3168 9063.3427 -9063.3427 Loop time of 0.0245888 on 2 procs for 18 steps with 511 atoms 97.6% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 970 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 970 1800 -2081.0667 -2081.0667 12332.31 -12332.31 980 1905.0366 -2088.3756 -2088.3756 11862.024 -11862.024 Loop time of 0.0160539 on 2 procs for 10 steps with 511 atoms 99.7% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 980 1905.0366 -2088.3756 -2088.3756 11862.024 -11862.024 997 1905.0366 -2213.3038 -2213.3038 9699.9306 -9699.9306 Loop time of 0.0221128 on 2 procs for 17 steps with 511 atoms 99.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 980 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 980 1800 -2088.3756 -2088.3756 11140.625 -11140.625 990 1790.7266 -2088.1786 -2088.1786 12993.947 -12993.947 Loop time of 0.0159268 on 2 procs for 10 steps with 511 atoms 100.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 990 1790.7266 -2088.1786 -2088.1786 12993.947 -12993.947 1007 1790.7266 -2213.3033 -2213.3033 8915.4471 -8915.4471 Loop time of 0.0224055 on 2 procs for 17 steps with 511 atoms 100.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 990 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 990 1800 -2088.1786 -2088.1786 13057.638 -13057.638 1000 1867.0101 -2093.0944 -2093.0944 12568.532 -12568.532 Loop time of 0.0157969 on 2 procs for 10 steps with 511 atoms 101.3% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1000 1867.0101 -2093.0944 -2093.0944 12568.532 -12568.532 1017 1867.0101 -2213.3041 -2213.3041 9438.8166 -9438.8166 Loop time of 0.0221059 on 2 procs for 17 steps with 511 atoms 97.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 900 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 900 1867.0101 -2093.0944 -2093.0944 12568.532 -12568.532 910 1701.3009 -2082.705 -2082.705 12654.523 -12654.523 920 1685.8303 -2082.1365 -2082.1365 11986.666 -11986.666 930 1803.697 -2090.3025 -2090.3025 11624.215 -11624.215 940 1731.849 -2085.9286 -2085.9286 12537.277 -12537.277 950 1756.6956 -2087.9043 -2087.9043 12305.015 -12305.015 960 1799.9813 -2091.081 -2091.081 11924.729 -11924.729 970 1705.095 -2085.131 -2085.131 12167.281 -12167.281 980 1696.28 -2084.7757 -2084.7757 12041.067 -12041.067 990 1768.9192 -2089.7028 -2089.7028 11846.466 -11846.466 1000 1711.0196 -2085.9678 -2085.9678 11765.024 -11765.024 Loop time of 0.165008 on 2 procs for 100 steps with 511 atoms 99.7% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1000 1711.0196 -2085.9678 -2085.9678 11765.024 -11765.024 1017 1711.0196 -2213.3012 -2213.3012 8362.7256 -8362.7256 Loop time of 0.022171 on 2 procs for 17 steps with 511 atoms 99.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1000 1711.0196 -2084.4584 -2084.4584 12420.692 -12420.692 1010 1814.5568 -2091.3177 -2091.3177 12996.27 -12996.27 1020 1790.7734 -2089.778 -2089.778 13247.89 -13247.89 1030 1721.4237 -2085.2196 -2085.2196 13898.65 -13898.65 1040 1737.0455 -2086.1737 -2086.1737 13625.499 -13625.499 1050 1815.7591 -2091.2033 -2091.2033 12286.292 -12286.292 1060 1743.4396 -2086.2294 -2086.2294 11701.622 -11701.622 1070 1653.8397 -2080.0218 -2080.0218 11812.12 -11812.12 1080 1746.9919 -2085.6631 -2085.6631 11850.883 -11850.883 1090 1808.3533 -2089.0113 -2089.0113 12369.268 -12369.268 1100 1806.7304 -2088.1114 -2088.1114 14069.122 -14069.122 Loop time of 0.166087 on 2 procs for 100 steps with 511 atoms 99.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1100 1806.7304 -2088.1114 -2088.1114 14069.122 -14069.122 1116 1806.7304 -2213.2951 -2213.2951 9023.3089 -9023.3089 Loop time of 0.022347 on 2 procs for 16 steps with 511 atoms 98.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1100 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1100 1806.7304 -2088.1114 -2088.1114 14069.122 -14069.122 Setting up Verlet run ... Unit style : metal Current step : 1100 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68 1110 1819.0843 -2077.8419 -2077.8419 13509.772 -13509.772 Loop time of 0.0166469 on 2 procs for 10 steps with 511 atoms 99.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1110 1819.0843 -2077.8419 -2077.8419 13509.772 -13509.772 1128 1819.0843 -2213.3043 -2213.3043 9108.4147 -9108.4147 Loop time of 0.0243628 on 2 procs for 18 steps with 511 atoms 98.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1110 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1110 1800 -2077.8419 -2077.8419 13378.7 -13378.7 1120 1905.2423 -2083.8501 -2083.8501 13593 -13593 Loop time of 0.0164852 on 2 procs for 10 steps with 511 atoms 94.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1120 1905.2423 -2083.8501 -2083.8501 13593 -13593 1137 1905.2423 -2213.2932 -2213.2932 9702.063 -9702.063 Loop time of 0.022969 on 2 procs for 17 steps with 511 atoms 100.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1120 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1120 1800 -2083.8501 -2083.8501 12870.189 -12870.189 1130 1783.9729 -2081.8777 -2081.8777 13566.959 -13566.959 Loop time of 0.016414 on 2 procs for 10 steps with 511 atoms 100.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1130 1783.9729 -2081.8777 -2081.8777 13566.959 -13566.959 1147 1783.9729 -2213.2945 -2213.2945 8870.1572 -8870.1572 Loop time of 0.0215245 on 2 procs for 17 steps with 511 atoms 102.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1130 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1130 1800 -2081.8777 -2081.8777 13677.035 -13677.035 1140 1810.252 -2081.5859 -2081.5859 13585.803 -13585.803 Loop time of 0.0160501 on 2 procs for 10 steps with 511 atoms 99.7% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1140 1810.252 -2081.5859 -2081.5859 13585.803 -13585.803 1157 1810.252 -2213.2886 -2213.2886 9044.2527 -9044.2527 Loop time of 0.02263 on 2 procs for 17 steps with 511 atoms 99.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1140 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1140 1800 -2081.5859 -2081.5859 13515.392 -13515.392 1150 1893.4596 -2086.7547 -2086.7547 13586.685 -13586.685 Loop time of 0.0164642 on 2 procs for 10 steps with 511 atoms 100.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1150 1893.4596 -2086.7547 -2086.7547 13586.685 -13586.685 1167 1893.4596 -2213.2988 -2213.2988 9620.2367 -9620.2367 Loop time of 0.0232079 on 2 procs for 17 steps with 511 atoms 101.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1150 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1150 1800 -2086.7547 -2086.7547 12944.798 -12944.798 1160 1759.3131 -2083.1361 -2083.1361 12453.294 -12453.294 Loop time of 0.0162358 on 2 procs for 10 steps with 511 atoms 101.6% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1160 1759.3131 -2083.1361 -2083.1361 12453.294 -12453.294 1178 1759.3131 -2213.3054 -2213.3054 8699.8657 -8699.8657 Loop time of 0.023345 on 2 procs for 18 steps with 511 atoms 98.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1160 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1160 1800 -2083.1361 -2083.1361 12732.734 -12732.734 1170 1837.74 -2084.6649 -2084.6649 13051.26 -13051.26 Loop time of 0.016417 on 2 procs for 10 steps with 511 atoms 100.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1170 1837.74 -2084.6649 -2084.6649 13051.26 -13051.26 1187 1837.74 -2212.7949 -2212.7949 9108.2112 -9108.2112 Loop time of 0.0234978 on 2 procs for 17 steps with 511 atoms 100.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1160 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1160 1800 -2083.1361 -2083.1361 12732.734 -12732.734 1170 1798.2305 -2082.1028 -2082.1028 13492.245 -13492.245 Loop time of 0.016248 on 2 procs for 10 steps with 511 atoms 95.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1170 1798.2305 -2082.1028 -2082.1028 13492.245 -13492.245 1188 1798.2305 -2213.3058 -2213.3058 8966.31 -8966.31 Loop time of 0.0245509 on 2 procs for 18 steps with 511 atoms 97.7% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1170 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1170 1800 -2082.1028 -2082.1028 13504.398 -13504.398 1180 1857.6078 -2085.0129 -2085.0129 13036.74 -13036.74 Loop time of 0.0164318 on 2 procs for 10 steps with 511 atoms 97.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1180 1857.6078 -2085.0129 -2085.0129 13036.74 -13036.74 1198 1857.6078 -2213.3141 -2213.3141 9372.5872 -9372.5872 Loop time of 0.02387 on 2 procs for 18 steps with 511 atoms 100.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1180 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1180 1800 -2085.0129 -2085.0129 12641.085 -12641.085 1190 1746.071 -2080.6368 -2080.6368 13339.293 -13339.293 Loop time of 0.0164759 on 2 procs for 10 steps with 511 atoms 100.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1190 1746.071 -2080.6368 -2080.6368 13339.293 -13339.293 1207 1746.071 -2213.3014 -2213.3014 8604.168 -8604.168 Loop time of 0.0232341 on 2 procs for 17 steps with 511 atoms 99.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1190 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1190 1800 -2080.6368 -2080.6368 13709.681 -13709.681 1200 1892.9812 -2085.9709 -2085.9709 12970.828 -12970.828 Loop time of 0.016855 on 2 procs for 10 steps with 511 atoms 100.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1200 1892.9812 -2085.9709 -2085.9709 12970.828 -12970.828 1217 1892.9812 -2213.3038 -2213.3038 9613.4784 -9613.4784 Loop time of 0.0223119 on 2 procs for 17 steps with 511 atoms 98.6% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1100 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1100 1892.9812 -2085.9709 -2085.9709 12970.828 -12970.828 1110 1818.1797 -2080.3496 -2080.3496 13518.421 -13518.421 1120 1816.8953 -2079.6879 -2079.6879 13392.306 -13392.306 1130 1805.3099 -2078.3878 -2078.3878 13316.566 -13316.566 1140 1767.1345 -2075.362 -2075.362 13975.885 -13975.885 1150 1898.7852 -2083.5486 -2083.5486 13433.13 -13433.13 1160 1951.0579 -2086.6095 -2086.6095 12538.52 -12538.52 1170 1850.7585 -2079.8095 -2079.8095 12759.949 -12759.949 1180 1816.124 -2077.4325 -2077.4325 12203.432 -12203.432 1190 1861.4677 -2080.3828 -2080.3828 12020.878 -12020.878 1200 1743.8997 -2072.6148 -2072.6148 12015.139 -12015.139 Loop time of 0.166815 on 2 procs for 100 steps with 511 atoms 99.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1200 1743.8997 -2072.6148 -2072.6148 12015.139 -12015.139 1219 1743.8997 -2213.315 -2213.315 8590.9198 -8590.9198 Loop time of 0.0260429 on 2 procs for 19 steps with 511 atoms 99.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1200 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1200 1743.8997 -2074.1482 -2074.1482 10335.686 -10335.686 1210 1774.1711 -2076.108 -2076.108 11365.675 -11365.675 1220 1821.1954 -2079.1377 -2079.1377 11457.864 -11457.864 1230 1836.8669 -2080.1264 -2080.1264 11262.619 -11262.619 1240 1771.9346 -2075.8232 -2075.8232 12378.532 -12378.532 1250 1835.0567 -2079.9599 -2079.9599 12682.111 -12682.111 1260 1905.9226 -2084.656 -2084.656 12037.938 -12037.938 1270 1822.7895 -2079.3133 -2079.3133 11993.928 -11993.928 1280 1746.4263 -2074.461 -2074.461 12213.353 -12213.353 1290 1812.9152 -2079.0015 -2079.0015 13015.922 -13015.922 1300 1920.2027 -2086.2903 -2086.2903 13265.828 -13265.828 Loop time of 0.170561 on 2 procs for 100 steps with 511 atoms 99.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1300 1920.2027 -2086.2903 -2086.2903 13265.828 -13265.828 1317 1920.2027 -2213.3122 -2213.3122 9803.655 -9803.655 Loop time of 0.0236242 on 2 procs for 17 steps with 511 atoms 99.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1300 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1300 1920.2027 -2068.9959 -2068.9959 11568.536 -11568.536 1310 2055.5761 -2078.4137 -2078.4137 13109.085 -13109.085 1320 1980.3567 -2074.4205 -2074.4205 13049.767 -13049.767 1330 1923.2925 -2072.0621 -2072.0621 12160.31 -12160.31 1340 1930.3491 -2074.3706 -2074.3706 11807.336 -11807.336 1350 1800.7032 -2067.9175 -2067.9175 11142.174 -11142.174 1360 1770.3186 -2067.8891 -2067.8891 10618.995 -10618.995 1370 1859.836 -2075.6188 -2075.6188 10513.346 -10513.346 1380 1792.669 -2072.7389 -2072.7389 11391.317 -11391.317 1390 1844.6877 -2077.3524 -2077.3524 13553.919 -13553.919 1400 2111.2028 -2096.0541 -2096.0541 14448.176 -14448.176 Loop time of 0.169877 on 2 procs for 100 steps with 511 atoms 100.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1400 2111.2028 -2096.0541 -2096.0541 14448.176 -14448.176 1418 2111.2028 -2213.3162 -2213.3162 11116.114 -11116.114 Loop time of 0.0237479 on 2 procs for 18 steps with 511 atoms 98.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1400 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1400 2111.2028 -2096.0541 -2096.0541 14448.176 -14448.176 Setting up Verlet run ... Unit style : metal Current step : 1400 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044 1410 1781.2427 -2073.2815 -2073.2815 11975.691 -11975.691 Loop time of 0.016259 on 2 procs for 10 steps with 511 atoms 98.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1410 1781.2427 -2073.2815 -2073.2815 11975.691 -11975.691 1428 1781.2427 -2213.3135 -2213.3135 8848.3457 -8848.3457 Loop time of 0.024266 on 2 procs for 18 steps with 511 atoms 98.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1410 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1410 1800 -2073.2815 -2073.2815 12104.518 -12104.518 1420 1839.7715 -2076.6558 -2076.6558 10165.361 -10165.361 Loop time of 0.0162745 on 2 procs for 10 steps with 511 atoms 104.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1420 1839.7715 -2076.6558 -2076.6558 10165.361 -10165.361 1437 1839.7715 -2213.3032 -2213.3032 9252.3875 -9252.3875 Loop time of 0.022743 on 2 procs for 17 steps with 511 atoms 101.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1420 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1420 1800 -2076.6558 -2076.6558 9892.2081 -9892.2081 1430 1753.3881 -2074.1547 -2074.1547 11618.328 -11618.328 Loop time of 0.0163534 on 2 procs for 10 steps with 511 atoms 100.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1430 1753.3881 -2074.1547 -2074.1547 11618.328 -11618.328 1448 1753.3881 -2213.3104 -2213.3104 8658.7804 -8658.7804 Loop time of 0.0244194 on 2 procs for 18 steps with 511 atoms 100.3% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1430 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1430 1800 -2074.1547 -2074.1547 11938.461 -11938.461 1440 1850.7031 -2078.0093 -2078.0093 10755.458 -10755.458 Loop time of 0.016155 on 2 procs for 10 steps with 511 atoms 99.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1440 1850.7031 -2078.0093 -2078.0093 10755.458 -10755.458 1457 1850.7031 -2213.3079 -2213.3079 9326.3978 -9326.3978 Loop time of 0.0223266 on 2 procs for 17 steps with 511 atoms 103.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1440 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1440 1800 -2078.0093 -2078.0093 10407.226 -10407.226 1450 1762.9241 -2076.0025 -2076.0025 11327.678 -11327.678 Loop time of 0.0161059 on 2 procs for 10 steps with 511 atoms 99.3% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1450 1762.9241 -2076.0025 -2076.0025 11327.678 -11327.678 1467 1762.9241 -2213.3056 -2213.3056 8723.4712 -8723.4712 Loop time of 0.0232239 on 2 procs for 17 steps with 511 atoms 99.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1450 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1450 1800 -2076.0025 -2076.0025 11582.318 -11582.318 1460 1835.6836 -2078.7648 -2078.7648 11391.728 -11391.728 Loop time of 0.015985 on 2 procs for 10 steps with 511 atoms 100.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1460 1835.6836 -2078.7648 -2078.7648 11391.728 -11391.728 1477 1835.6836 -2213.3008 -2213.3008 9225.4335 -9225.4335 Loop time of 0.0230745 on 2 procs for 17 steps with 511 atoms 97.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1460 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1460 1800 -2078.7648 -2078.7648 11146.65 -11146.65 1470 1752.4018 -2075.9997 -2075.9997 11673.175 -11673.175 Loop time of 0.0164571 on 2 procs for 10 steps with 511 atoms 100.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1470 1752.4018 -2075.9997 -2075.9997 11673.175 -11673.175 1488 1752.4018 -2213.311 -2213.311 8648.5433 -8648.5433 Loop time of 0.0244799 on 2 procs for 18 steps with 511 atoms 100.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1470 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1470 1800 -2075.9997 -2075.9997 12000.082 -12000.082 1480 1863.4926 -2080.5623 -2080.5623 12723.611 -12723.611 Loop time of 0.0164299 on 2 procs for 10 steps with 511 atoms 97.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1480 1863.4926 -2080.5623 -2080.5623 12723.611 -12723.611 1498 1863.4926 -2213.315 -2213.315 9413.8922 -9413.8922 Loop time of 0.023402 on 2 procs for 18 steps with 511 atoms 98.3% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1480 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1480 1800 -2080.5623 -2080.5623 12287.54 -12287.54 1490 1843.5465 -2083.8278 -2083.8278 12191.654 -12191.654 Loop time of 0.0159755 on 2 procs for 10 steps with 511 atoms 100.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1490 1843.5465 -2083.8278 -2083.8278 12191.654 -12191.654 1507 1843.5465 -2213.3016 -2213.3016 9278.5188 -9278.5188 Loop time of 0.0221832 on 2 procs for 17 steps with 511 atoms 96.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1490 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1490 1800 -2083.8278 -2083.8278 11892.574 -11892.574 1500 1831.8134 -2086.3495 -2086.3495 11186.39 -11186.39 Loop time of 0.0163319 on 2 procs for 10 steps with 511 atoms 104.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1500 1831.8134 -2086.3495 -2086.3495 11186.39 -11186.39 1517 1831.8134 -2213.2986 -2213.2986 9199.9827 -9199.9827 Loop time of 0.0237281 on 2 procs for 17 steps with 511 atoms 101.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1400 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1400 1831.8134 -2086.3495 -2086.3495 11186.39 -11186.39 1410 1777.3648 -2083.1942 -2083.1942 11193.485 -11193.485 1420 1758.9861 -2082.3894 -2082.3894 11949.421 -11949.421 1430 1791.9928 -2084.9347 -2084.9347 12663.722 -12663.722 1440 1767.1457 -2083.6442 -2083.6442 12327.083 -12327.083 1450 1745.6928 -2082.5278 -2082.5278 11982.783 -11982.783 1460 1805.5471 -2086.7415 -2086.7415 11570.969 -11570.969 1470 1763.0141 -2084.179 -2084.179 11770.649 -11770.649 1480 1793.6277 -2086.4214 -2086.4214 11385.28 -11385.28 1490 1818.7411 -2088.3096 -2088.3096 11328.525 -11328.525 1500 1709.157 -2081.304 -2081.304 11644.393 -11644.393 Loop time of 0.166725 on 2 procs for 100 steps with 511 atoms 100.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1500 1709.157 -2081.304 -2081.304 11644.393 -11644.393 1517 1709.157 -2213.3086 -2213.3086 8352.7597 -8352.7597 Loop time of 0.022835 on 2 procs for 17 steps with 511 atoms 98.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1500 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1500 1709.157 -2081.304 -2081.304 11644.393 -11644.393 1510 1713.475 -2081.7253 -2081.7253 11412.904 -11412.904 1520 1773.2285 -2085.7082 -2085.7082 12398.621 -12398.621 1530 1754.0502 -2084.4255 -2084.4255 13331.526 -13331.526 1540 1795.8956 -2087.1252 -2087.1252 12702.933 -12702.933 1550 1823.2684 -2088.8633 -2088.8633 11668.167 -11668.167 1560 1729.1043 -2082.5769 -2082.5769 12006.813 -12006.813 1570 1761.0173 -2084.5464 -2084.5464 11743.391 -11743.391 1580 1830.3808 -2088.9158 -2088.9158 11347.304 -11347.304 1590 1769.2699 -2084.6776 -2084.6776 11087.479 -11087.479 1600 1725.8109 -2081.557 -2081.557 11454.897 -11454.897 Loop time of 0.161591 on 2 procs for 100 steps with 511 atoms 99.3% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1600 1725.8109 -2081.557 -2081.557 11454.897 -11454.897 1617 1725.8109 -2213.3053 -2213.3053 8465.2212 -8465.2212 Loop time of 0.023175 on 2 procs for 17 steps with 511 atoms 101.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1600 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1600 1725.8109 -2081.557 -2081.557 11454.897 -11454.897 1610 1825.05 -2087.7536 -2087.7536 11902.314 -11902.314 1620 1820.7234 -2087.0853 -2087.0853 12027.285 -12027.285 1630 1725.2664 -2080.384 -2080.384 12562.696 -12562.696 1640 1832.4748 -2086.9744 -2086.9744 11973.06 -11973.06 1650 1806.7292 -2084.7312 -2084.7312 11232.482 -11232.482 1660 1686.7903 -2076.2487 -2076.2487 10956.195 -10956.195 1670 1792.1877 -2082.4918 -2082.4918 10834.945 -10834.945 1680 1811.1909 -2082.8922 -2082.8922 11362.562 -11362.562 1690 1765.0226 -2078.9692 -2078.9692 11824.554 -11824.554 1700 1753.3284 -2077.2435 -2077.2435 12495.753 -12495.753 Loop time of 0.165371 on 2 procs for 100 steps with 511 atoms 99.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1700 1753.3284 -2077.2435 -2077.2435 12495.753 -12495.753 1718 1753.3284 -2213.3077 -2213.3077 8657.2851 -8657.2851 Loop time of 0.0235839 on 2 procs for 18 steps with 511 atoms 99.6% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1700 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1700 1753.3284 -2077.2435 -2077.2435 12495.753 -12495.753 1710 1826.4207 -2081.0198 -2081.0198 11943.304 -11943.304 1720 1886.9775 -2083.9367 -2083.9367 12392.358 -12392.358 1730 1887.2145 -2082.9792 -2082.9792 13262.182 -13262.182 1740 1843.7559 -2079.2783 -2079.2783 13771.038 -13771.038 1750 1872.6782 -2080.4505 -2080.4505 12800.674 -12800.674 1760 1895.1239 -2081.3121 -2081.3121 11961.103 -11961.103 1770 1792.2076 -2074.026 -2074.026 12423.367 -12423.367 1780 1822.7672 -2075.6051 -2075.6051 11579.43 -11579.43 1790 1848.9307 -2076.9151 -2076.9151 11021.504 -11021.504 1800 1778.3901 -2071.8968 -2071.8968 11834.673 -11834.673 Loop time of 0.165683 on 2 procs for 100 steps with 511 atoms 100.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1800 1778.3901 -2071.8968 -2071.8968 11834.673 -11834.673 1817 1778.3901 -2213.3006 -2213.3006 8824.4855 -8824.4855 Loop time of 0.0222809 on 2 procs for 17 steps with 511 atoms 98.7% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1800 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1800 1778.3901 -2071.8968 -2071.8968 11834.673 -11834.673 1810 1874.3583 -2077.884 -2077.884 11214.352 -11214.352 1820 1943.7186 -2082.1953 -2082.1953 12236.777 -12236.777 1830 1840.4647 -2075.2821 -2075.2821 13490.676 -13490.676 1840 1902.9814 -2079.4099 -2079.4099 12498.936 -12498.936 1850 1926.8855 -2081.1246 -2081.1246 11577.343 -11577.343 1860 1787.4847 -2072.2099 -2072.2099 11990.586 -11990.586 1870 1752.553 -2070.1781 -2070.1781 12481.534 -12481.534 1880 1913.6176 -2081.0859 -2081.0859 12496.794 -12496.794 1890 1880.6914 -2079.3503 -2079.3503 12654.336 -12654.336 1900 1800.5225 -2074.6052 -2074.6052 13598.285 -13598.285 Loop time of 0.166329 on 2 procs for 100 steps with 511 atoms 99.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 1900 1800.5225 -2074.6052 -2074.6052 13598.285 -13598.285 1918 1800.5225 -2213.3104 -2213.3104 8981.2446 -8981.2446 Loop time of 0.0237811 on 2 procs for 18 steps with 511 atoms 98.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1900 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 1900 1800.5225 -2077.6965 -2077.6965 11884.276 -11884.276 1910 1801.2153 -2078.3535 -2078.3535 12432.303 -12432.303 1920 1818.8158 -2080.216 -2080.216 12478.135 -12478.135 1930 1803.5354 -2080.0223 -2080.0223 13157.247 -13157.247 1940 1841.5722 -2083.5064 -2083.5064 12683.12 -12683.12 1950 1839.8488 -2084.5949 -2084.5949 12434.325 -12434.325 1960 1772.0528 -2081.5179 -2081.5179 12913.926 -12913.926 1970 1766.9939 -2082.6732 -2082.6732 11950.47 -11950.47 1980 1828.8637 -2088.3634 -2088.3634 11569.42 -11569.42 1990 1764.8645 -2085.7817 -2085.7817 12027.608 -12027.608 2000 1735.8377 -2085.3197 -2085.3197 12637.867 -12637.867 Loop time of 0.166493 on 2 procs for 100 steps with 511 atoms 99.7% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2000 1735.8377 -2085.3197 -2085.3197 12637.867 -12637.867 2017 1735.8377 -2213.3067 -2213.3067 8537.8656 -8537.8656 Loop time of 0.0233569 on 2 procs for 17 steps with 511 atoms 100.6% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2000 1735.8377 -2085.3197 -2085.3197 12637.867 -12637.867 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844 2010 1854.8771 -2087.9861 -2087.9861 12219.244 -12219.244 Loop time of 0.0163491 on 2 procs for 10 steps with 511 atoms 97.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2010 1854.8771 -2087.9861 -2087.9861 12219.244 -12219.244 2028 1854.8771 -2213.3024 -2213.3024 9354.8641 -9354.8641 Loop time of 0.024981 on 2 procs for 18 steps with 511 atoms 100.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2010 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2010 1800 -2087.9861 -2087.9861 11842.344 -11842.344 2020 1782.7506 -2087.9956 -2087.9956 11719.939 -11719.939 Loop time of 0.01632 on 2 procs for 10 steps with 511 atoms 101.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2020 1782.7506 -2087.9956 -2087.9956 11719.939 -11719.939 2037 1782.7506 -2213.3064 -2213.3064 8858.6854 -8858.6854 Loop time of 0.0227664 on 2 procs for 17 steps with 511 atoms 98.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2010 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2010 1800 -2087.9861 -2087.9861 11842.344 -11842.344 2020 1830.487 -2090.9631 -2090.9631 11887.437 -11887.437 Loop time of 0.016336 on 2 procs for 10 steps with 511 atoms 101.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2020 1830.487 -2090.9631 -2090.9631 11887.437 -11887.437 2037 1830.487 -2213.3139 -2213.3139 9185.9029 -9185.9029 Loop time of 0.0231891 on 2 procs for 17 steps with 511 atoms 99.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2020 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2020 1800 -2090.9631 -2090.9631 11678.051 -11678.051 2030 1769.663 -2089.7185 -2089.7185 12335.027 -12335.027 Loop time of 0.0160766 on 2 procs for 10 steps with 511 atoms 99.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2030 1769.663 -2089.7185 -2089.7185 12335.027 -12335.027 2047 1769.663 -2213.315 -2213.315 8771.6559 -8771.6559 Loop time of 0.022882 on 2 procs for 17 steps with 511 atoms 100.5% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2030 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2030 1800 -2089.7185 -2089.7185 12543.383 -12543.383 2040 1651.4555 -2080.457 -2080.457 12355.174 -12355.174 Loop time of 0.01635 on 2 procs for 10 steps with 511 atoms 100.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2040 1651.4555 -2080.457 -2080.457 12355.174 -12355.174 2057 1651.4555 -2213.3075 -2213.3075 7956.6986 -7956.6986 Loop time of 0.0220108 on 2 procs for 17 steps with 511 atoms 99.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2040 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2040 1800 -2080.457 -2080.457 13375.388 -13375.388 2050 1855.0347 -2084.5011 -2084.5011 12753.457 -12753.457 Loop time of 0.0157969 on 2 procs for 10 steps with 511 atoms 101.3% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2050 1855.0347 -2084.5011 -2084.5011 12753.457 -12753.457 2068 1855.0347 -2213.309 -2213.309 9353.6344 -9353.6344 Loop time of 0.0238066 on 2 procs for 18 steps with 511 atoms 100.8% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2040 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2040 1800 -2080.457 -2080.457 13375.388 -13375.388 2050 1844.9952 -2083.7724 -2083.7724 12766.779 -12766.779 Loop time of 0.015794 on 2 procs for 10 steps with 511 atoms 98.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2050 1844.9952 -2083.7724 -2083.7724 12766.779 -12766.779 2067 1844.9952 -2213.3095 -2213.3095 9285.8062 -9285.8062 Loop time of 0.021492 on 2 procs for 17 steps with 511 atoms 100.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2050 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2050 1800 -2083.7724 -2083.7724 12457.75 -12457.75 2060 1772.2277 -2082.2245 -2082.2245 12415.574 -12415.574 Loop time of 0.0157828 on 2 procs for 10 steps with 511 atoms 101.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2060 1772.2277 -2082.2245 -2082.2245 12415.574 -12415.574 2078 1772.2277 -2213.3206 -2213.3206 8785.3778 -8785.3778 Loop time of 0.0242381 on 2 procs for 18 steps with 511 atoms 103.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2050 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2050 1800 -2083.7724 -2083.7724 12457.75 -12457.75 2060 1841.9292 -2086.7945 -2086.7945 12582.652 -12582.652 Loop time of 0.0161209 on 2 procs for 10 steps with 511 atoms 99.2% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2060 1841.9292 -2086.7945 -2086.7945 12582.652 -12582.652 2076 1841.9292 -2213.3014 -2213.3014 9265.9174 -9265.9174 Loop time of 0.022053 on 2 procs for 16 steps with 511 atoms 99.7% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2060 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2060 1800 -2086.7945 -2086.7945 12294.68 -12294.68 2070 1774.2937 -2085.3338 -2085.3338 12717.001 -12717.001 Loop time of 0.0161514 on 2 procs for 10 steps with 511 atoms 99.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2070 1774.2937 -2085.3338 -2085.3338 12717.001 -12717.001 2086 1774.2937 -2213.3008 -2213.3008 8799.5773 -8799.5773 Loop time of 0.020998 on 2 procs for 16 steps with 511 atoms 100.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2070 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2070 1800 -2085.3338 -2085.3338 12893.554 -12893.554 2080 1777.7223 -2084.0604 -2084.0604 12493.337 -12493.337 Loop time of 0.0166779 on 2 procs for 10 steps with 511 atoms 101.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2080 1777.7223 -2084.0604 -2084.0604 12493.337 -12493.337 2097 1777.7223 -2213.3133 -2213.3133 8825.8911 -8825.8911 Loop time of 0.022022 on 2 procs for 17 steps with 511 atoms 99.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2080 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2080 1800 -2084.0604 -2084.0604 12646.342 -12646.342 2090 1823.7156 -2085.8214 -2085.8214 11809.666 -11809.666 Loop time of 0.0163336 on 2 procs for 10 steps with 511 atoms 97.9% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2090 1823.7156 -2085.8214 -2085.8214 11809.666 -11809.666 2107 1823.7156 -2213.3176 -2213.3176 9139.5903 -9139.5903 Loop time of 0.0224791 on 2 procs for 17 steps with 511 atoms 102.3% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2090 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2090 1800 -2085.8214 -2085.8214 11646.786 -11646.786 2100 1715.284 -2080.3959 -2080.3959 12245.294 -12245.294 Loop time of 0.0163364 on 2 procs for 10 steps with 511 atoms 101.0% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2100 1715.284 -2080.3959 -2080.3959 12245.294 -12245.294 2117 1715.284 -2213.3146 -2213.3146 8391.9794 -8391.9794 Loop time of 0.0227442 on 2 procs for 17 steps with 511 atoms 101.1% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2000 1715.284 -2080.3959 -2080.3959 12245.294 -12245.294 2010 1771.2463 -2084.1607 -2084.1607 12199.962 -12199.962 2020 1832.1346 -2088.2204 -2088.2204 11793.091 -11793.091 2030 1753.7174 -2083.0939 -2083.0939 12245.945 -12245.945 2040 1782.0477 -2084.9794 -2084.9794 11942.619 -11942.619 2050 1829.3613 -2088.0982 -2088.0982 11836.684 -11836.684 2060 1735.7441 -2081.9225 -2081.9225 12494.398 -12494.398 2070 1758.1864 -2083.3446 -2083.3446 11604.972 -11604.972 2080 1862.093 -2090.1019 -2090.1019 11510.637 -11510.637 2090 1784.8395 -2084.9451 -2084.9451 12153.776 -12153.776 2100 1714.5304 -2080.2331 -2080.2331 11410.117 -11410.117 Loop time of 0.162902 on 2 procs for 100 steps with 511 atoms 99.4% CPU use with 2 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83303 Mbytes Step Temp PotEng c_pe Press v_press 2100 1714.5304 -2080.2331 -2080.2331 11410.117 -11410.117 2118 1714.5304 -2213.3168 -2213.3168 8390.5816 -8390.5816 Loop time of 0.02317 on 2 procs for 18 steps with 511 atoms 99.3% CPU use with 2 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2100 Time step : 0.001 Memory usage per processor = 5.70803 Mbytes Step Temp PotEng c_pe Press v_press 2100 1714.5304 -2082.5424 -2082.5424 12552.13 -12552.13 PRD done Loop time of 7.42886 on 2 procs for 18 steps with 511 atoms 102.0% CPU use with 2 MPI tasks x no OpenMP threads PRD stats: Dephase time (%) = 1.26677 (17.052) Dynamics time (%) = 3.3177 (44.6596) Quench time (%) = 2.22119 (29.8995) Comm time (%) = 0.135165 (1.81947) Output time (%) = 0 (0) Other time (%) = 0.676559 (9.10717) MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1665 | 6.2651 | 6.3637 | 3.9 | 84.33 Neigh | 0.090018 | 0.091612 | 0.093207 | 0.5 | 1.23 Comm | 0.24964 | 0.35065 | 0.45166 | 17.1 | 4.72 Output | 0.016655 | 0.016702 | 0.016749 | 0.0 | 0.22 Modify | 0.02754 | 0.02824 | 0.028939 | 0.4 | 0.38 Other | | 0.6766 | | | 9.11 Nlocal: 255.5 ave 259 max 252 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 741.5 ave 745 max 738 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 6727 ave 6823 max 6631 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 13454 Ave neighs/atom = 26.3288 Neighbor list builds = 96 Dangerous builds = 0 Total wall time: 0:00:07