LAMMPS (5 Oct 2016) Processor partition = 1 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 1 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 = 2.39832 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 0.263535 on 1 procs for 100 steps with 511 atoms Performance: 32.785 ns/day, 0.732 hours/ns, 379.456 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25941 | 0.25941 | 0.25941 | 0.0 | 98.43 Neigh | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.60 Comm | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.27 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.56 Other | | 0.0002882 | | | 0.11 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 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 = 5.96082 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 0.0333571 on 1 procs for 14 steps with 511 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 100 Time step : 0.001 Memory usage per processor = 5.71082 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 = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 100 1800 -2152.0805 -2152.0805 16938.978 -16938.978 110 1407.2016 -2123.5336 -2123.5336 16792.855 -16792.855 Loop time of 0.0276499 on 1 procs for 10 steps with 511 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 110 1407.2016 -2123.5336 -2123.5336 16792.855 -16792.855 120 1407.2016 -2211.3883 -2211.3883 9671.0828 -9671.0828 125 1407.2016 -2211.6353 -2211.6353 9638.283 -9638.283 Loop time of 0.03426 on 1 procs for 15 steps with 511 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 110 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 110 1800 -2123.5336 -2123.5336 19490.621 -19490.621 120 1739.8594 -2117.1376 -2117.1376 18703.472 -18703.472 Loop time of 0.028563 on 1 procs for 10 steps with 511 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 120 1739.8594 -2117.1376 -2117.1376 18703.472 -18703.472 130 1739.8594 -2212.4068 -2212.4068 8627.9775 -8627.9775 137 1739.8594 -2213.296 -2213.296 8562.6334 -8562.6334 Loop time of 0.039432 on 1 procs for 17 steps with 511 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 110 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 110 1800 -2123.5336 -2123.5336 19490.621 -19490.621 120 1676.4339 -2113.3214 -2113.3214 19357.152 -19357.152 Loop time of 0.028398 on 1 procs for 10 steps with 511 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 120 1676.4339 -2113.3214 -2113.3214 19357.152 -19357.152 130 1676.4339 -2211.3222 -2211.3222 11503.079 -11503.079 135 1676.4339 -2211.6285 -2211.6285 11484.34 -11484.34 Loop time of 0.0361462 on 1 procs for 15 steps with 511 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 120 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 120 1800 -2113.3214 -2113.3214 20205.812 -20205.812 130 1767.1431 -2109.2421 -2109.2421 19570.363 -19570.363 Loop time of 0.028434 on 1 procs for 10 steps with 511 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 130 1767.1431 -2109.2421 -2109.2421 19570.363 -19570.363 140 1767.1431 -2211.2751 -2211.2751 12109.276 -12109.276 145 1767.1431 -2211.6261 -2211.6261 12101.876 -12101.876 Loop time of 0.035532 on 1 procs for 15 steps with 511 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 130 1800 -2109.2421 -2109.2421 19796.026 -19796.026 140 1780.3794 -2106.1802 -2106.1802 19441.79 -19441.79 Loop time of 0.0289311 on 1 procs for 10 steps with 511 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 140 1780.3794 -2106.1802 -2106.1802 19441.79 -19441.79 150 1780.3794 -2211.318 -2211.318 12207.989 -12207.989 155 1780.3794 -2211.6309 -2211.6309 12192.911 -12192.911 Loop time of 0.03565 on 1 procs for 15 steps with 511 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 140 1800 -2106.1802 -2106.1802 19576.546 -19576.546 150 1746.5229 -2101.023 -2101.023 18905.445 -18905.445 Loop time of 0.0296099 on 1 procs for 10 steps with 511 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 150 1746.5229 -2101.023 -2101.023 18905.445 -18905.445 160 1746.5229 -2211.2683 -2211.2683 11946.852 -11946.852 165 1746.5229 -2211.6271 -2211.6271 11966.501 -11966.501 Loop time of 0.0356081 on 1 procs for 15 steps with 511 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 150 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 150 1800 -2101.023 -2101.023 19272.73 -19272.73 160 1799.6137 -2099.4291 -2099.4291 19995.515 -19995.515 Loop time of 0.030134 on 1 procs for 10 steps with 511 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 160 1799.6137 -2099.4291 -2099.4291 19995.515 -19995.515 170 1799.6137 -2211.3073 -2211.3073 12309.831 -12309.831 175 1799.6137 -2211.6296 -2211.6296 12324.169 -12324.169 Loop time of 0.0351 on 1 procs for 15 steps with 511 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 160 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 160 1800 -2099.4291 -2099.4291 19998.167 -19998.167 170 1795.6449 -2097.6594 -2097.6594 19583.84 -19583.84 Loop time of 0.030587 on 1 procs for 10 steps with 511 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 170 1795.6449 -2097.6594 -2097.6594 19583.84 -19583.84 180 1795.6449 -2211.2532 -2211.2532 12284.651 -12284.651 186 1795.6449 -2211.6401 -2211.6401 12295.446 -12295.446 Loop time of 0.0373011 on 1 procs for 16 steps with 511 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 170 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 170 1800 -2097.6594 -2097.6594 19613.751 -19613.751 180 1804.5796 -2096.5323 -2096.5323 19081.334 -19081.334 Loop time of 0.0305531 on 1 procs for 10 steps with 511 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 180 1804.5796 -2096.5323 -2096.5323 19081.334 -19081.334 190 1804.5796 -2211.1956 -2211.1956 12345.615 -12345.615 196 1804.5796 -2211.6375 -2211.6375 12355.583 -12355.583 Loop time of 0.0374172 on 1 procs for 16 steps with 511 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 180 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 180 1800 -2096.5323 -2096.5323 19049.881 -19049.881 190 1813.2897 -2096.0443 -2096.0443 18844.421 -18844.421 Loop time of 0.0302849 on 1 procs for 10 steps with 511 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 190 1813.2897 -2096.0443 -2096.0443 18844.421 -18844.421 200 1813.2897 -2211.1872 -2211.1872 12416.74 -12416.74 205 1813.2897 -2211.6183 -2211.6183 12408.872 -12408.872 Loop time of 0.034276 on 1 procs for 15 steps with 511 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 190 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 190 1800 -2096.0443 -2096.0443 18753.147 -18753.147 200 1729.795 -2090.1248 -2090.1248 19011.48 -19011.48 Loop time of 0.0303299 on 1 procs for 10 steps with 511 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 200 1729.795 -2090.1248 -2090.1248 19011.48 -19011.48 216 1729.795 -2211.6385 -2211.6385 11843.785 -11843.785 Loop time of 0.0360031 on 1 procs for 16 steps with 511 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 100 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 100 1729.795 -2090.1248 -2090.1248 19011.48 -19011.48 110 1831.27 -2095.5272 -2095.5272 17676.566 -17676.566 120 1810.4817 -2092.8651 -2092.8651 16360.26 -16360.26 130 1642.2751 -2080.5879 -2080.5879 15745.256 -15745.256 140 1700.98 -2083.2166 -2083.2166 13916.989 -13916.989 150 1777.7546 -2086.8791 -2086.8791 13352.583 -13352.583 160 1718.1749 -2081.5431 -2081.5431 14366.375 -14366.375 170 1767.1296 -2083.3696 -2083.3696 14125.895 -14125.895 180 1883.072 -2089.5629 -2089.5629 14337.497 -14337.497 190 1833.024 -2084.9187 -2084.9187 15182.01 -15182.01 200 1836.5326 -2083.942 -2083.942 15524.675 -15524.675 Loop time of 0.308739 on 1 procs for 100 steps with 511 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 200 1836.5326 -2083.942 -2083.942 15524.675 -15524.675 217 1836.5326 -2213.3066 -2213.3066 9227.8712 -9227.8712 Loop time of 0.042752 on 1 procs for 17 steps with 511 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 200 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 200 1836.5326 -2083.942 -2083.942 15524.675 -15524.675 210 1909.6039 -2087.6329 -2087.6329 15133.724 -15133.724 220 1825.9505 -2081.1108 -2081.1108 14932.959 -14932.959 230 1810.4665 -2079.2025 -2079.2025 15410.209 -15410.209 240 1871.6829 -2082.3771 -2082.3771 15392.27 -15392.27 250 1791.3773 -2076.2876 -2076.2876 15063.506 -15063.506 260 1784.1987 -2075.0577 -2075.0577 14819.036 -14819.036 270 1943.8082 -2084.8184 -2084.8184 15061.372 -15061.372 280 1897.9349 -2081.151 -2081.151 15152.508 -15152.508 290 1740.1879 -2070.2571 -2070.2571 15387.48 -15387.48 300 1840.8826 -2076.3958 -2076.3958 14533.579 -14533.579 Loop time of 0.312478 on 1 procs for 100 steps with 511 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 300 1840.8826 -2076.3958 -2076.3958 14533.579 -14533.579 317 1840.8826 -2213.3062 -2213.3062 9257.3838 -9257.3838 Loop time of 0.042815 on 1 procs for 17 steps with 511 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 300 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 300 1840.8826 -2076.3958 -2076.3958 14533.579 -14533.579 310 1960.999 -2083.8351 -2083.8351 13835.648 -13835.648 320 1827.6467 -2074.7191 -2074.7191 14533.243 -14533.243 330 1839.8855 -2075.2936 -2075.2936 14190.05 -14190.05 340 1958.8799 -2082.9805 -2082.9805 15031.903 -15031.903 350 1887.2419 -2078.2548 -2078.2548 15501.348 -15501.348 360 1869.1123 -2077.2136 -2077.2136 15754.073 -15754.073 370 1874.2242 -2077.7919 -2077.7919 15890.497 -15890.497 380 1918.0246 -2081.0374 -2081.0374 15821.278 -15821.278 390 1989.2729 -2086.2936 -2086.2936 16037.305 -16037.305 400 1909.9347 -2081.8654 -2081.8654 15848.055 -15848.055 Loop time of 0.316776 on 1 procs for 100 steps with 511 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 400 1909.9347 -2081.8654 -2081.8654 15848.055 -15848.055 417 1909.9347 -2213.3028 -2213.3028 9729.8124 -9729.8124 Loop time of 0.0418508 on 1 procs for 17 steps with 511 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 400 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 400 1909.9347 -2081.8654 -2081.8654 15848.055 -15848.055 Setting up Verlet run ... Unit style : metal Current step : 400 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 400 1800 -2081.8654 -2081.8654 15093.016 -15093.016 410 1864.7704 -2087.0088 -2087.0088 15065.726 -15065.726 Loop time of 0.0313129 on 1 procs for 10 steps with 511 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 410 1864.7704 -2087.0088 -2087.0088 15065.726 -15065.726 427 1864.7704 -2213.3045 -2213.3045 9422.5848 -9422.5848 Loop time of 0.0408139 on 1 procs for 17 steps with 511 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 410 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 410 1800 -2087.0088 -2087.0088 14620.879 -14620.879 420 1847.0559 -2091.0214 -2091.0214 14509.121 -14509.121 Loop time of 0.0304611 on 1 procs for 10 steps with 511 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 420 1847.0559 -2091.0214 -2091.0214 14509.121 -14509.121 437 1847.0559 -2213.301 -2213.301 9297.437 -9297.437 Loop time of 0.0408771 on 1 procs for 17 steps with 511 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 420 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 420 1800 -2091.0214 -2091.0214 14185.938 -14185.938 430 1734.6218 -2087.5695 -2087.5695 13746.73 -13746.73 Loop time of 0.03003 on 1 procs for 10 steps with 511 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 430 1734.6218 -2087.5695 -2087.5695 13746.73 -13746.73 448 1734.6218 -2213.3139 -2213.3139 8528.3177 -8528.3177 Loop time of 0.0412688 on 1 procs for 18 steps with 511 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 430 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 430 1800 -2087.5695 -2087.5695 14195.752 -14195.752 440 1762.3737 -2085.8966 -2085.8966 13666.566 -13666.566 Loop time of 0.029882 on 1 procs for 10 steps with 511 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 440 1762.3737 -2085.8966 -2085.8966 13666.566 -13666.566 458 1762.3737 -2213.3164 -2213.3164 8719.155 -8719.155 Loop time of 0.0425708 on 1 procs for 18 steps with 511 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 440 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 440 1800 -2085.8966 -2085.8966 13924.986 -13924.986 450 1826.3133 -2088.4372 -2088.4372 13251.504 -13251.504 Loop time of 0.030338 on 1 procs for 10 steps with 511 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 450 1826.3133 -2088.4372 -2088.4372 13251.504 -13251.504 468 1826.3133 -2213.3161 -2213.3161 9156.4467 -9156.4467 Loop time of 0.0425601 on 1 procs for 18 steps with 511 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 450 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 450 1800 -2088.4372 -2088.4372 13070.782 -13070.782 460 1715.5367 -2083.6266 -2083.6266 12817.275 -12817.275 Loop time of 0.0306129 on 1 procs for 10 steps with 511 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 460 1715.5367 -2083.6266 -2083.6266 12817.275 -12817.275 477 1715.5367 -2213.3091 -2213.3091 8397.9452 -8397.9452 Loop time of 0.0410869 on 1 procs for 17 steps with 511 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 460 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 460 1800 -2083.6266 -2083.6266 13397.375 -13397.375 470 1845.2632 -2087.3849 -2087.3849 13016.928 -13016.928 Loop time of 0.030822 on 1 procs for 10 steps with 511 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 470 1845.2632 -2087.3849 -2087.3849 13016.928 -13016.928 488 1845.2632 -2213.3158 -2213.3158 9287.188 -9287.188 Loop time of 0.042804 on 1 procs for 18 steps with 511 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 470 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 470 1800 -2087.3849 -2087.3849 12706.058 -12706.058 480 1767.5613 -2086.0057 -2086.0057 12461.902 -12461.902 Loop time of 0.030751 on 1 procs for 10 steps with 511 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 480 1767.5613 -2086.0057 -2086.0057 12461.902 -12461.902 497 1767.5613 -2213.3019 -2213.3019 8752.5633 -8752.5633 Loop time of 0.042315 on 1 procs for 17 steps with 511 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 480 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 480 1800 -2086.0057 -2086.0057 12684.693 -12684.693 490 1728.5749 -2081.9885 -2081.9885 12829.859 -12829.859 Loop time of 0.0303981 on 1 procs for 10 steps with 511 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 490 1728.5749 -2081.9885 -2081.9885 12829.859 -12829.859 507 1728.5749 -2213.3014 -2213.3014 8485.7495 -8485.7495 Loop time of 0.0423961 on 1 procs for 17 steps with 511 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 490 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 490 1800 -2081.9885 -2081.9885 13320.411 -13320.411 500 1891.138 -2088.7374 -2088.7374 12386.297 -12386.297 Loop time of 0.0305209 on 1 procs for 10 steps with 511 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 500 1891.138 -2088.7374 -2088.7374 12386.297 -12386.297 517 1891.138 -2213.3005 -2213.3005 9605.3107 -9605.3107 Loop time of 0.0408092 on 1 procs for 17 steps with 511 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 400 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 400 1891.138 -2088.7374 -2088.7374 12386.297 -12386.297 410 1773.0967 -2081.7528 -2081.7528 12268.785 -12268.785 420 1665.0224 -2075.3222 -2075.3222 11812.774 -11812.774 430 1782.442 -2083.6485 -2083.6485 10625.081 -10625.081 440 1757.4851 -2082.5466 -2082.5466 9963.5329 -9963.5329 450 1689.562 -2078.5148 -2078.5148 11062.09 -11062.09 460 1845.6561 -2089.1933 -2089.1933 12574.483 -12574.483 470 1822.0509 -2088.0578 -2088.0578 12830.328 -12830.328 480 1705.1513 -2080.7503 -2080.7503 13567.308 -13567.308 490 1869.8595 -2091.9679 -2091.9679 13839.486 -13839.486 500 1933.0389 -2096.6039 -2096.6039 14231.015 -14231.015 Loop time of 0.313524 on 1 procs for 100 steps with 511 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 500 1933.0389 -2096.6039 -2096.6039 14231.015 -14231.015 517 1933.0389 -2213.315 -2213.315 9887.6185 -9887.6185 Loop time of 0.0422869 on 1 procs for 17 steps with 511 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 500 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 500 1933.0389 -2088.9106 -2088.9106 15154.438 -15154.438 510 1830.7134 -2082.768 -2082.768 15279.574 -15279.574 520 1864.403 -2085.6688 -2085.6688 13831.378 -13831.378 530 1847.8361 -2085.3472 -2085.3472 12304.827 -12304.827 540 1680.4873 -2075.0597 -2075.0597 12165.862 -12165.862 550 1668.0044 -2074.8249 -2074.8249 11016.786 -11016.786 560 1740.3092 -2080.0486 -2080.0486 10105.198 -10105.198 570 1701.7356 -2077.8553 -2077.8553 11109.954 -11109.954 580 1722.8657 -2079.4914 -2079.4914 12116.463 -12116.463 590 1811.5465 -2085.5005 -2085.5005 13406.884 -13406.884 600 1880.4257 -2090.2274 -2090.2274 14426.745 -14426.745 Loop time of 0.310763 on 1 procs for 100 steps with 511 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 600 1880.4257 -2090.2274 -2090.2274 14426.745 -14426.745 617 1880.4257 -2213.3076 -2213.3076 9530.6422 -9530.6422 Loop time of 0.0420921 on 1 procs for 17 steps with 511 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 600 1880.4257 -2090.2274 -2090.2274 14426.745 -14426.745 Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 600 1800 -2085.8105 -2085.8105 13260.091 -13260.091 610 1779.0739 -2084.642 -2084.642 13566.665 -13566.665 Loop time of 0.0303929 on 1 procs for 10 steps with 511 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 610 1779.0739 -2084.642 -2084.642 13566.665 -13566.665 627 1779.0739 -2213.3028 -2213.3028 8837.0481 -8837.0481 Loop time of 0.0412211 on 1 procs for 17 steps with 511 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 610 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 610 1800 -2084.642 -2084.642 13710.387 -13710.387 620 1873.2685 -2089.7057 -2089.7057 14011.757 -14011.757 Loop time of 0.0303311 on 1 procs for 10 steps with 511 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 620 1873.2685 -2089.7057 -2089.7057 14011.757 -14011.757 637 1873.2685 -2213.298 -2213.298 9482.1704 -9482.1704 Loop time of 0.041193 on 1 procs for 17 steps with 511 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 620 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 620 1800 -2089.7057 -2089.7057 13508.544 -13508.544 630 1770.5193 -2088.0067 -2088.0067 14809.812 -14809.812 Loop time of 0.030719 on 1 procs for 10 steps with 511 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 630 1770.5193 -2088.0067 -2088.0067 14809.812 -14809.812 647 1770.5193 -2213.3067 -2213.3067 8776.5917 -8776.5917 Loop time of 0.043777 on 1 procs for 17 steps with 511 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 630 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 630 1800 -2088.0067 -2088.0067 15012.287 -15012.287 640 1753.1865 -2085.1316 -2085.1316 15420.17 -15420.17 Loop time of 0.030581 on 1 procs for 10 steps with 511 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 640 1753.1865 -2085.1316 -2085.1316 15420.17 -15420.17 656 1753.1865 -2213.2932 -2213.2932 8655.2954 -8655.2954 Loop time of 0.039391 on 1 procs for 16 steps with 511 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 640 1800 -2085.1316 -2085.1316 15741.688 -15741.688 650 1851.5744 -2088.7359 -2088.7359 15127.84 -15127.84 Loop time of 0.030504 on 1 procs for 10 steps with 511 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 650 1851.5744 -2088.7359 -2088.7359 15127.84 -15127.84 666 1851.5744 -2213.2954 -2213.2954 9329.5338 -9329.5338 Loop time of 0.0395539 on 1 procs for 16 steps with 511 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 650 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 650 1800 -2088.7359 -2088.7359 14773.623 -14773.623 660 1808.1123 -2089.4878 -2089.4878 15030.51 -15030.51 Loop time of 0.0303659 on 1 procs for 10 steps with 511 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 660 1808.1123 -2089.4878 -2089.4878 15030.51 -15030.51 677 1808.1123 -2213.308 -2213.308 9036.3682 -9036.3682 Loop time of 0.0428429 on 1 procs for 17 steps with 511 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 660 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 660 1800 -2089.4878 -2089.4878 14974.794 -14974.794 670 1863.6138 -2093.9193 -2093.9193 14916.355 -14916.355 Loop time of 0.030519 on 1 procs for 10 steps with 511 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 670 1863.6138 -2093.9193 -2093.9193 14916.355 -14916.355 687 1863.6138 -2213.3079 -2213.3079 9417.8578 -9417.8578 Loop time of 0.0415249 on 1 procs for 17 steps with 511 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 670 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 670 1800 -2093.9193 -2093.9193 14479.451 -14479.451 680 1788.6782 -2093.4379 -2093.4379 14765.795 -14765.795 Loop time of 0.030427 on 1 procs for 10 steps with 511 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 680 1788.6782 -2093.4379 -2093.4379 14765.795 -14765.795 696 1788.6782 -2213.2918 -2213.2918 8900.4524 -8900.4524 Loop time of 0.0395269 on 1 procs for 16 steps with 511 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 680 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 680 1800 -2093.4379 -2093.4379 14843.554 -14843.554 690 1770.1871 -2091.7205 -2091.7205 13840.679 -13840.679 Loop time of 0.0304661 on 1 procs for 10 steps with 511 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 690 1770.1871 -2091.7205 -2091.7205 13840.679 -13840.679 707 1770.1871 -2213.3059 -2213.3059 8771.7717 -8771.7717 Loop time of 0.0416019 on 1 procs for 17 steps with 511 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 690 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 690 1800 -2091.7205 -2091.7205 14045.437 -14045.437 700 1767.5706 -2089.8124 -2089.8124 13796.838 -13796.838 Loop time of 0.0308151 on 1 procs for 10 steps with 511 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 700 1767.5706 -2089.8124 -2089.8124 13796.838 -13796.838 717 1767.5706 -2213.3045 -2213.3045 8754.3739 -8754.3739 Loop time of 0.041549 on 1 procs for 17 steps with 511 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 600 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 600 1767.5706 -2089.8124 -2089.8124 13796.838 -13796.838 610 1788.1384 -2091.3678 -2091.3678 12906.865 -12906.865 620 1743.9969 -2088.6393 -2088.6393 11596.605 -11596.605 630 1652.6533 -2082.6976 -2082.6976 11092.624 -11092.624 640 1732.9219 -2087.9437 -2087.9437 10507.634 -10507.634 650 1679.3355 -2084.2348 -2084.2348 11280.869 -11280.869 660 1611.7341 -2079.4483 -2079.4483 11881.743 -11881.743 670 1803.1935 -2091.5571 -2091.5571 12630.587 -12630.587 680 1834.674 -2093.021 -2093.021 13500.71 -13500.71 690 1690.9447 -2082.9537 -2082.9537 13775.138 -13775.138 700 1820.0293 -2090.8186 -2090.8186 13130.501 -13130.501 Loop time of 0.313969 on 1 procs for 100 steps with 511 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 700 1820.0293 -2090.8186 -2090.8186 13130.501 -13130.501 717 1820.0293 -2213.3066 -2213.3066 9113.8976 -9113.8976 Loop time of 0.0417299 on 1 procs for 17 steps with 511 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 700 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 700 1820.0293 -2090.8186 -2090.8186 13130.501 -13130.501 710 1841.8131 -2091.5482 -2091.5482 13130.858 -13130.858 720 1725.675 -2083.2407 -2083.2407 13823.221 -13823.221 730 1754.3244 -2084.4385 -2084.4385 13374.878 -13374.878 740 1848.0129 -2089.8537 -2089.8537 12903.231 -12903.231 750 1753.3731 -2082.8613 -2082.8613 13673.663 -13673.663 760 1783.327 -2084.0985 -2084.0985 13369.536 -13369.536 770 1885.1545 -2090.0395 -2090.0395 12836.19 -12836.19 780 1770.3649 -2081.7626 -2081.7626 11757.722 -11757.722 790 1754.3666 -2080.047 -2080.047 11580.453 -11580.453 800 1771.6498 -2080.4662 -2080.4662 11388.669 -11388.669 Loop time of 0.31291 on 1 procs for 100 steps with 511 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 800 1771.6498 -2080.4662 -2080.4662 11388.669 -11388.669 817 1771.6498 -2213.2995 -2213.2995 8782.1017 -8782.1017 Loop time of 0.0429831 on 1 procs for 17 steps with 511 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 800 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 800 1771.6498 -2082.6513 -2082.6513 12006.899 -12006.899 810 1736.4023 -2079.5663 -2079.5663 12815.123 -12815.123 820 1857.5885 -2086.7635 -2086.7635 12397.382 -12397.382 830 1839.0047 -2084.7587 -2084.7587 13117.804 -13117.804 840 1780.8765 -2080.238 -2080.238 14341.053 -14341.053 850 1858.5996 -2084.6881 -2084.6881 13551.872 -13551.872 860 1926.1114 -2088.5302 -2088.5302 12919.549 -12919.549 870 1790.0978 -2079.0916 -2079.0916 13001.975 -13001.975 880 1759.1888 -2076.6279 -2076.6279 12195.191 -12195.191 890 1832.2093 -2080.9836 -2080.9836 11659.889 -11659.889 900 1747.1163 -2074.902 -2074.902 11587.628 -11587.628 Loop time of 0.314126 on 1 procs for 100 steps with 511 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 900 1747.1163 -2074.902 -2074.902 11587.628 -11587.628 918 1747.1163 -2213.3043 -2213.3043 8613.9502 -8613.9502 Loop time of 0.041868 on 1 procs for 18 steps with 511 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 900 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 900 1747.1163 -2074.902 -2074.902 11587.628 -11587.628 Setting up Verlet run ... Unit style : metal Current step : 900 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 900 1800 -2078.5784 -2078.5784 12957.229 -12957.229 910 1908.7048 -2085.301 -2085.301 12281.463 -12281.463 Loop time of 0.0309811 on 1 procs for 10 steps with 511 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 910 1908.7048 -2085.301 -2085.301 12281.463 -12281.463 927 1908.7048 -2213.2978 -2213.2978 9725.1916 -9725.1916 Loop time of 0.042022 on 1 procs for 17 steps with 511 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 910 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 910 1800 -2085.301 -2085.301 11534.871 -11534.871 920 1774.7027 -2083.2357 -2083.2357 11097.876 -11097.876 Loop time of 0.0310349 on 1 procs for 10 steps with 511 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 920 1774.7027 -2083.2357 -2083.2357 11097.876 -11097.876 937 1774.7027 -2213.2973 -2213.2973 8805.4812 -8805.4812 Loop time of 0.0404248 on 1 procs for 17 steps with 511 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 920 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 920 1800 -2083.2357 -2083.2357 11271.619 -11271.619 930 1766.0612 -2080.5832 -2080.5832 11417.688 -11417.688 Loop time of 0.0302508 on 1 procs for 10 steps with 511 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 930 1766.0612 -2080.5832 -2080.5832 11417.688 -11417.688 948 1766.0612 -2213.311 -2213.311 8744.1641 -8744.1641 Loop time of 0.0427041 on 1 procs for 18 steps with 511 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 930 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 930 1800 -2080.5832 -2080.5832 11650.782 -11650.782 940 1912.5851 -2087.6092 -2087.6092 11589.366 -11589.366 Loop time of 0.030688 on 1 procs for 10 steps with 511 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 940 1912.5851 -2087.6092 -2087.6092 11589.366 -11589.366 957 1912.5851 -2213.3055 -2213.3055 9749.755 -9749.755 Loop time of 0.0418909 on 1 procs for 17 steps with 511 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 940 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 940 1800 -2087.6092 -2087.6092 10816.124 -10816.124 950 1755.8094 -2084.33 -2084.33 11831.713 -11831.713 Loop time of 0.0307958 on 1 procs for 10 steps with 511 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 950 1755.8094 -2084.33 -2084.33 11831.713 -11831.713 967 1755.8094 -2213.3089 -2213.3089 8675.7388 -8675.7388 Loop time of 0.0409579 on 1 procs for 17 steps with 511 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 950 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 950 1800 -2084.33 -2084.33 12135.217 -12135.217 960 1782.2936 -2082.7711 -2082.7711 11733.657 -11733.657 Loop time of 0.0304961 on 1 procs for 10 steps with 511 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 960 1782.2936 -2082.7711 -2082.7711 11733.657 -11733.657 978 1782.2936 -2213.3155 -2213.3155 8854.0315 -8854.0315 Loop time of 0.043375 on 1 procs for 18 steps with 511 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 960 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 960 1800 -2082.7711 -2082.7711 11855.266 -11855.266 970 1762.4747 -2079.8722 -2079.8722 11474.135 -11474.135 Loop time of 0.031585 on 1 procs for 10 steps with 511 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 970 1762.4747 -2079.8722 -2079.8722 11474.135 -11474.135 988 1762.4747 -2213.3124 -2213.3124 8720.25 -8720.25 Loop time of 0.045589 on 1 procs for 18 steps with 511 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 970 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 970 1800 -2079.8722 -2079.8722 11731.862 -11731.862 980 1880.3067 -2084.7208 -2084.7208 12677.172 -12677.172 Loop time of 0.0315292 on 1 procs for 10 steps with 511 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 980 1880.3067 -2084.7208 -2084.7208 12677.172 -12677.172 997 1880.3067 -2213.31 -2213.31 9531.4404 -9531.4404 Loop time of 0.0423679 on 1 procs for 17 steps with 511 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 980 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 980 1800 -2084.7208 -2084.7208 12125.62 -12125.62 990 1723.7713 -2079.2551 -2079.2551 12302.453 -12302.453 Loop time of 0.0308249 on 1 procs for 10 steps with 511 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 990 1723.7713 -2079.2551 -2079.2551 12302.453 -12302.453 1007 1723.7713 -2213.2996 -2213.2996 8454.1149 -8454.1149 Loop time of 0.0429661 on 1 procs for 17 steps with 511 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 990 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 990 1800 -2079.2551 -2079.2551 12825.997 -12825.997 1000 1847.7229 -2081.9222 -2081.9222 12957.736 -12957.736 Loop time of 0.031245 on 1 procs for 10 steps with 511 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1000 1847.7229 -2081.9222 -2081.9222 12957.736 -12957.736 1017 1847.7229 -2213.3063 -2213.3063 9309.0063 -9309.0063 Loop time of 0.042382 on 1 procs for 17 steps with 511 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 900 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 900 1847.7229 -2081.9222 -2081.9222 12957.736 -12957.736 910 1905.7366 -2085.281 -2085.281 13167.441 -13167.441 920 1891.4535 -2083.9949 -2083.9949 13589.993 -13589.993 930 1821.6913 -2079.1457 -2079.1457 14290.592 -14290.592 940 1905.7302 -2084.4983 -2084.4983 13067.97 -13067.97 950 1935.0351 -2086.375 -2086.375 12487.45 -12487.45 960 1708.4752 -2071.4825 -2071.4825 12375.449 -12375.449 970 1791.4179 -2076.9711 -2076.9711 10896.223 -10896.223 980 1911.4025 -2084.8937 -2084.8937 11343.506 -11343.506 990 1745.7067 -2074.0508 -2074.0508 12534.315 -12534.315 1000 1762.9922 -2075.2681 -2075.2681 11917.56 -11917.56 Loop time of 0.31426 on 1 procs for 100 steps with 511 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1000 1762.9922 -2075.2681 -2075.2681 11917.56 -11917.56 1018 1762.9922 -2213.3102 -2213.3102 8725.5481 -8725.5481 Loop time of 0.0456631 on 1 procs for 18 steps with 511 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1000 1762.9922 -2084.4584 -2084.4584 12777.643 -12777.643 1010 1825.1931 -2088.5876 -2088.5876 12619.004 -12619.004 1020 1829.595 -2088.9293 -2088.9293 11998.019 -11998.019 1030 1778.5327 -2085.6552 -2085.6552 11966.215 -11966.215 1040 1737.4837 -2083.0349 -2083.0349 11994.144 -11994.144 1050 1699.3134 -2080.5132 -2080.5132 11690.917 -11690.917 1060 1749.3335 -2083.7105 -2083.7105 10939.727 -10939.727 1070 1677.8755 -2078.7617 -2078.7617 11432.06 -11432.06 1080 1730.3297 -2081.8193 -2081.8193 11654.812 -11654.812 1090 1880.0485 -2091.1202 -2091.1202 12095.103 -12095.103 1100 1844.0832 -2088.1365 -2088.1365 13143.118 -13143.118 Loop time of 0.314662 on 1 procs for 100 steps with 511 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1100 1844.0832 -2088.1365 -2088.1365 13143.118 -13143.118 1117 1844.0832 -2213.3069 -2213.3069 9282.6658 -9282.6658 Loop time of 0.0424831 on 1 procs for 17 steps with 511 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1100 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1100 1844.0832 -2088.1365 -2088.1365 13143.118 -13143.118 Setting up Verlet run ... Unit style : metal Current step : 1100 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68 1110 1794.3288 -2076.4679 -2076.4679 13450.511 -13450.511 Loop time of 0.0316031 on 1 procs for 10 steps with 511 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1110 1794.3288 -2076.4679 -2076.4679 13450.511 -13450.511 1129 1794.3288 -2213.3091 -2213.3091 8940.536 -8940.536 Loop time of 0.0475101 on 1 procs for 19 steps with 511 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1110 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1110 1800 -2076.4679 -2076.4679 13489.461 -13489.461 1120 1788.3721 -2075.0221 -2075.0221 13009.449 -13009.449 Loop time of 0.0316911 on 1 procs for 10 steps with 511 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1120 1788.3721 -2075.0221 -2075.0221 13009.449 -13009.449 1138 1788.3721 -2213.3054 -2213.3054 8898.3926 -8898.3926 Loop time of 0.0438979 on 1 procs for 18 steps with 511 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1120 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1120 1800 -2075.0221 -2075.0221 13089.31 -13089.31 1130 1856.4475 -2077.9978 -2077.9978 11851.549 -11851.549 Loop time of 0.031652 on 1 procs for 10 steps with 511 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1130 1856.4475 -2077.9978 -2077.9978 11851.549 -11851.549 1149 1856.4475 -2213.315 -2213.315 9368.9769 -9368.9769 Loop time of 0.0489578 on 1 procs for 19 steps with 511 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1130 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1130 1800 -2077.9978 -2077.9978 11463.864 -11463.864 1140 1855.1642 -2080.8639 -2080.8639 12606.289 -12606.289 Loop time of 0.0313241 on 1 procs for 10 steps with 511 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1140 1855.1642 -2080.8639 -2080.8639 12606.289 -12606.289 1158 1855.1642 -2213.2941 -2213.2941 9347.2687 -9347.2687 Loop time of 0.044364 on 1 procs for 18 steps with 511 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1140 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1140 1800 -2080.8639 -2080.8639 12227.418 -12227.418 1150 1754.1769 -2077.0391 -2077.0391 12898.982 -12898.982 Loop time of 0.031492 on 1 procs for 10 steps with 511 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1150 1754.1769 -2077.0391 -2077.0391 12898.982 -12898.982 1172 1754.1769 -2213.2904 -2213.2904 8655.0917 -8655.0917 Loop time of 0.0543001 on 1 procs for 22 steps with 511 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1140 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1140 1800 -2080.8639 -2080.8639 12227.418 -12227.418 1150 1753.8414 -2076.9412 -2076.9412 11701.088 -11701.088 Loop time of 0.0311151 on 1 procs for 10 steps with 511 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1150 1753.8414 -2076.9412 -2076.9412 11701.088 -11701.088 1168 1753.8414 -2213.3136 -2213.3136 8661.2896 -8661.2896 Loop time of 0.042974 on 1 procs for 18 steps with 511 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1150 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1150 1800 -2076.9412 -2076.9412 12018.108 -12018.108 1160 1797.7268 -2075.8409 -2075.8409 12196.235 -12196.235 Loop time of 0.031481 on 1 procs for 10 steps with 511 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1160 1797.7268 -2075.8409 -2075.8409 12196.235 -12196.235 1178 1797.7268 -2213.3065 -2213.3065 8964.5013 -8964.5013 Loop time of 0.0428748 on 1 procs for 18 steps with 511 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1160 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1160 1800 -2075.8409 -2075.8409 12211.847 -12211.847 1170 1910.303 -2082.144 -2082.144 13529.404 -13529.404 Loop time of 0.0312381 on 1 procs for 10 steps with 511 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1170 1910.303 -2082.144 -2082.144 13529.404 -13529.404 1188 1910.303 -2213.3042 -2213.3042 9733.1104 -9733.1104 Loop time of 0.043483 on 1 procs for 18 steps with 511 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1170 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1170 1800 -2082.144 -2082.144 12771.836 -12771.836 1180 1807.6278 -2081.7394 -2081.7394 11821.393 -11821.393 Loop time of 0.031647 on 1 procs for 10 steps with 511 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1180 1807.6278 -2081.7394 -2081.7394 11821.393 -11821.393 1198 1807.6278 -2213.3074 -2213.3074 9030.6138 -9030.6138 Loop time of 0.042119 on 1 procs for 18 steps with 511 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1180 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1180 1800 -2081.7394 -2081.7394 11769.005 -11769.005 1190 1807.6912 -2081.3402 -2081.3402 12029.101 -12029.101 Loop time of 0.031131 on 1 procs for 10 steps with 511 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1190 1807.6912 -2081.3402 -2081.3402 12029.101 -12029.101 1208 1807.6912 -2213.3068 -2213.3068 9028.9158 -9028.9158 Loop time of 0.044251 on 1 procs for 18 steps with 511 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1190 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1190 1800 -2081.3402 -2081.3402 11976.277 -11976.277 1200 1772.405 -2078.6293 -2078.6293 11504.588 -11504.588 Loop time of 0.0311711 on 1 procs for 10 steps with 511 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1200 1772.405 -2078.6293 -2078.6293 11504.588 -11504.588 1218 1772.405 -2213.3045 -2213.3045 8788.2922 -8788.2922 Loop time of 0.0446589 on 1 procs for 18 steps with 511 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1100 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1100 1772.405 -2078.6293 -2078.6293 11504.588 -11504.588 1110 1841.4504 -2082.3004 -2082.3004 11835.557 -11835.557 1120 1807.742 -2079.2374 -2079.2374 12821.498 -12821.498 1130 1790.642 -2077.3454 -2077.3454 13749.128 -13749.128 1140 1900.0418 -2083.8296 -2083.8296 13949.327 -13949.327 1150 1890.2384 -2082.5759 -2082.5759 13709.691 -13709.691 1160 1807.0303 -2076.6399 -2076.6399 12536.323 -12536.323 1170 1798.8502 -2075.71 -2075.71 12400.989 -12400.989 1180 1837.9004 -2077.9128 -2077.9128 12473.398 -12473.398 1190 1840.7383 -2077.7693 -2077.7693 12605.625 -12605.625 1200 1914.287 -2082.3787 -2082.3787 12904.92 -12904.92 Loop time of 0.307646 on 1 procs for 100 steps with 511 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1200 1914.287 -2082.3787 -2082.3787 12904.92 -12904.92 1217 1914.287 -2213.3177 -2213.3177 9761.94 -9761.94 Loop time of 0.040998 on 1 procs for 17 steps with 511 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1200 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1200 1914.287 -2074.1482 -2074.1482 11505.917 -11505.917 1210 1826.9103 -2068.2472 -2068.2472 11079.5 -11079.5 1220 1870.997 -2071.0969 -2071.0969 11222.603 -11222.603 1230 1890.9297 -2072.4369 -2072.4369 11466.599 -11466.599 1240 1870.3433 -2071.2176 -2071.2176 11404.919 -11404.919 1250 1910.8982 -2074.1595 -2074.1595 11072.432 -11072.432 1260 1834.3742 -2069.5042 -2069.5042 10584.129 -10584.129 1270 1793.6144 -2067.2562 -2067.2562 12031.506 -12031.506 1280 1901.5756 -2074.8648 -2074.8648 11896.27 -11896.27 1290 1965.3902 -2079.7594 -2079.7594 11425.6 -11425.6 1300 1895.3333 -2076.0534 -2076.0534 12322.239 -12322.239 Loop time of 0.308373 on 1 procs for 100 steps with 511 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1300 1895.3333 -2076.0534 -2076.0534 12322.239 -12322.239 1317 1895.3333 -2213.3039 -2213.3039 9628.1103 -9628.1103 Loop time of 0.0416398 on 1 procs for 17 steps with 511 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1300 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1300 1895.3333 -2068.9959 -2068.9959 11397.731 -11397.731 1310 2008.3102 -2077.6466 -2077.6466 11821.038 -11821.038 1320 1918.6513 -2073.2415 -2073.2415 10521.308 -10521.308 1330 1810.4244 -2067.6511 -2067.6511 10340.407 -10340.407 1340 1896.3917 -2074.8412 -2074.8412 9010.375 -9010.375 1350 1799.271 -2069.8641 -2069.8641 8936.0179 -8936.0179 1360 1689.595 -2063.7014 -2063.7014 10980.423 -10980.423 1370 1836.3874 -2074.171 -2074.171 11195.4 -11195.4 1380 1845.2701 -2075.395 -2075.395 10331.317 -10331.317 1390 1878.5464 -2078.1238 -2078.1238 11915.087 -11915.087 1400 2058.1602 -2090.5677 -2090.5677 11865.763 -11865.763 Loop time of 0.30961 on 1 procs for 100 steps with 511 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1400 2058.1602 -2090.5677 -2090.5677 11865.763 -11865.763 1417 2058.1602 -2213.2846 -2213.2846 10753.332 -10753.332 Loop time of 0.0408909 on 1 procs for 17 steps with 511 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1400 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1400 2058.1602 -2090.5677 -2090.5677 11865.763 -11865.763 Setting up Verlet run ... Unit style : metal Current step : 1400 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044 1410 1827.9341 -2076.0048 -2076.0048 11091.717 -11091.717 Loop time of 0.0305099 on 1 procs for 10 steps with 511 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1410 1827.9341 -2076.0048 -2076.0048 11091.717 -11091.717 1427 1827.9341 -2213.3006 -2213.3006 9169.3452 -9169.3452 Loop time of 0.0407579 on 1 procs for 17 steps with 511 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1410 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1410 1800 -2076.0048 -2076.0048 10899.863 -10899.863 1420 1826.4372 -2078.2126 -2078.2126 11205.832 -11205.832 Loop time of 0.0304079 on 1 procs for 10 steps with 511 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1420 1826.4372 -2078.2126 -2078.2126 11205.832 -11205.832 1437 1826.4372 -2213.3007 -2213.3007 9159.7965 -9159.7965 Loop time of 0.0388138 on 1 procs for 17 steps with 511 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1420 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1420 1800 -2078.2126 -2078.2126 11024.259 -11024.259 1430 1759.3512 -2075.9084 -2075.9084 11824.146 -11824.146 Loop time of 0.030129 on 1 procs for 10 steps with 511 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1430 1759.3512 -2075.9084 -2075.9084 11824.146 -11824.146 1447 1759.3512 -2213.3 -2213.3 8704.4413 -8704.4413 Loop time of 0.03913 on 1 procs for 17 steps with 511 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1430 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1430 1800 -2075.9084 -2075.9084 12103.324 -12103.324 1440 1874.7141 -2081.2001 -2081.2001 12071.563 -12071.563 Loop time of 0.0297551 on 1 procs for 10 steps with 511 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1440 1874.7141 -2081.2001 -2081.2001 12071.563 -12071.563 1458 1874.7141 -2213.3151 -2213.3151 9489.1719 -9489.1719 Loop time of 0.0406489 on 1 procs for 18 steps with 511 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1440 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1440 1800 -2081.2001 -2081.2001 11558.421 -11558.421 1450 1707.8783 -2075.4411 -2075.4411 11922.325 -11922.325 Loop time of 0.029954 on 1 procs for 10 steps with 511 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1450 1707.8783 -2075.4411 -2075.4411 11922.325 -11922.325 1467 1707.8783 -2213.3064 -2213.3064 8345.7821 -8345.7821 Loop time of 0.0394599 on 1 procs for 17 steps with 511 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1450 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1450 1800 -2075.4411 -2075.4411 12555.023 -12555.023 1460 1804.5585 -2076.001 -2076.001 12948.752 -12948.752 Loop time of 0.0300791 on 1 procs for 10 steps with 511 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1460 1804.5585 -2076.001 -2076.001 12948.752 -12948.752 1477 1804.5585 -2213.3083 -2213.3083 9010.9224 -9010.9224 Loop time of 0.039629 on 1 procs for 17 steps with 511 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1460 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1460 1800 -2076.001 -2076.001 12917.444 -12917.444 1470 1769.9141 -2074.2381 -2074.2381 11725.762 -11725.762 Loop time of 0.0295961 on 1 procs for 10 steps with 511 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1470 1769.9141 -2074.2381 -2074.2381 11725.762 -11725.762 1488 1769.9141 -2213.3065 -2213.3065 8771.6996 -8771.6996 Loop time of 0.04246 on 1 procs for 18 steps with 511 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1470 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1470 1800 -2074.2381 -2074.2381 11932.394 -11932.394 1480 1877.0657 -2079.5479 -2079.5479 12641.694 -12641.694 Loop time of 0.029814 on 1 procs for 10 steps with 511 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1480 1877.0657 -2079.5479 -2079.5479 12641.694 -12641.694 1498 1877.0657 -2213.3155 -2213.3155 9507.9339 -9507.9339 Loop time of 0.041815 on 1 procs for 18 steps with 511 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1480 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1480 1800 -2079.5479 -2079.5479 12112.401 -12112.401 1490 1740.4531 -2075.8361 -2075.8361 12143.035 -12143.035 Loop time of 0.0300591 on 1 procs for 10 steps with 511 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1490 1740.4531 -2075.8361 -2075.8361 12143.035 -12143.035 1507 1740.4531 -2213.3013 -2213.3013 8568.745 -8568.745 Loop time of 0.0415261 on 1 procs for 17 steps with 511 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1490 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1490 1800 -2075.8361 -2075.8361 12552.007 -12552.007 1500 1865.5056 -2080.3772 -2080.3772 12596.993 -12596.993 Loop time of 0.0302341 on 1 procs for 10 steps with 511 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1500 1865.5056 -2080.3772 -2080.3772 12596.993 -12596.993 1518 1865.5056 -2213.317 -2213.317 9426.9106 -9426.9106 Loop time of 0.0433121 on 1 procs for 18 steps with 511 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1400 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1400 1865.5056 -2080.3772 -2080.3772 12596.993 -12596.993 1410 1860.7576 -2080.3607 -2080.3607 12871.936 -12871.936 1420 1832.087 -2078.8394 -2078.8394 12751.02 -12751.02 1430 1884.2614 -2082.7284 -2082.7284 12273.634 -12273.634 1440 1885.4169 -2083.361 -2083.361 12252.741 -12252.741 1450 1892.5004 -2084.5295 -2084.5295 13153.785 -13153.785 1460 1817.6516 -2080.4012 -2080.4012 12574.267 -12574.267 1470 1732.8609 -2075.5882 -2075.5882 12036.884 -12036.884 1480 1794.6837 -2080.3923 -2080.3923 11799.95 -11799.95 1490 1798.6926 -2081.3741 -2081.3741 12222.274 -12222.274 1500 1735.077 -2077.8535 -2077.8535 11959.591 -11959.591 Loop time of 0.305472 on 1 procs for 100 steps with 511 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1500 1735.077 -2077.8535 -2077.8535 11959.591 -11959.591 1517 1735.077 -2213.3068 -2213.3068 8531.9697 -8531.9697 Loop time of 0.0406871 on 1 procs for 17 steps with 511 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1500 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1500 1735.077 -2077.8535 -2077.8535 11959.591 -11959.591 1510 1781.9543 -2081.5528 -2081.5528 11209.46 -11209.46 1520 1811.6404 -2084.0969 -2084.0969 11520.154 -11520.154 1530 1777.1272 -2082.3927 -2082.3927 11899.76 -11899.76 1540 1828.2296 -2086.329 -2086.329 12380.972 -12380.972 1550 1834.4926 -2087.336 -2087.336 13595.858 -13595.858 1560 1820.193 -2087.0253 -2087.0253 13581.578 -13581.578 1570 1829.8364 -2088.3227 -2088.3227 13165.912 -13165.912 1580 1808.763 -2087.6197 -2087.6197 13171.18 -13171.18 1590 1773.8614 -2085.9923 -2085.9923 12595.436 -12595.436 1600 1771.0175 -2086.4398 -2086.4398 11929.008 -11929.008 Loop time of 0.304992 on 1 procs for 100 steps with 511 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1600 1771.0175 -2086.4398 -2086.4398 11929.008 -11929.008 1618 1771.0175 -2213.3032 -2213.3032 8776.8174 -8776.8174 Loop time of 0.0429771 on 1 procs for 18 steps with 511 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1600 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1600 1771.0175 -2086.4398 -2086.4398 11929.008 -11929.008 1610 1702.1013 -2082.4611 -2082.4611 11070.701 -11070.701 1620 1592.7725 -2075.6422 -2075.6422 10771.358 -10771.358 1630 1665.4565 -2080.6048 -2080.6048 10807.061 -10807.061 1640 1779.2665 -2088.1265 -2088.1265 12226.866 -12226.866 1650 1773.7316 -2087.7192 -2087.7192 12864.134 -12864.134 1660 1810.932 -2090.1186 -2090.1186 13244.821 -13244.821 1670 1785.2262 -2088.3648 -2088.3648 14001.42 -14001.42 1680 1772.6277 -2087.4539 -2087.4539 13279.288 -13279.288 1690 1835.326 -2091.4833 -2091.4833 11730.777 -11730.777 1700 1827.5837 -2090.8956 -2090.8956 11320.78 -11320.78 Loop time of 0.300216 on 1 procs for 100 steps with 511 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1700 1827.5837 -2090.8956 -2090.8956 11320.78 -11320.78 1717 1827.5837 -2213.2966 -2213.2966 9165.6418 -9165.6418 Loop time of 0.0380828 on 1 procs for 17 steps with 511 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1700 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1700 1827.5837 -2090.8956 -2090.8956 11320.78 -11320.78 1710 1702.0318 -2082.5525 -2082.5525 11915.626 -11915.626 1720 1610.6771 -2076.3337 -2076.3337 12203.515 -12203.515 1730 1745.2594 -2084.7859 -2084.7859 11324.009 -11324.009 1740 1766.7723 -2085.5572 -2085.5572 10887.393 -10887.393 1750 1733.1392 -2082.523 -2082.523 12191.635 -12191.635 1760 1811.122 -2086.6172 -2086.6172 12579.699 -12579.699 1770 1797.8303 -2084.4496 -2084.4496 12993.991 -12993.991 1780 1854.8082 -2086.7481 -2086.7481 13687.174 -13687.174 1790 1906.1518 -2088.5392 -2088.5392 14217.685 -14217.685 1800 1845.0055 -2082.9776 -2082.9776 13954.597 -13954.597 Loop time of 0.302947 on 1 procs for 100 steps with 511 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1800 1845.0055 -2082.9776 -2082.9776 13954.597 -13954.597 1817 1845.0055 -2213.3059 -2213.3059 9289.4874 -9289.4874 Loop time of 0.0390921 on 1 procs for 17 steps with 511 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1800 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1800 1845.0055 -2082.9776 -2082.9776 13954.597 -13954.597 1810 1786.2585 -2077.6923 -2077.6923 13061.826 -13061.826 1820 1857.3756 -2081.0525 -2081.0525 12101.123 -12101.123 1830 1918.6229 -2083.8844 -2083.8844 11998.481 -11998.481 1840 1814.2297 -2076.0614 -2076.0614 12381.261 -12381.261 1850 1797.1443 -2074.1897 -2074.1897 12011.866 -12011.866 1860 1841.4468 -2076.4633 -2076.4633 11779.858 -11779.858 1870 1859.9882 -2077.169 -2077.169 12457.418 -12457.418 1880 1837.3949 -2075.2995 -2075.2995 13130.83 -13130.83 1890 1860.4839 -2076.5602 -2076.5602 12975.533 -12975.533 1900 1842.3036 -2075.1927 -2075.1927 12321.27 -12321.27 Loop time of 0.302574 on 1 procs for 100 steps with 511 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 1900 1842.3036 -2075.1927 -2075.1927 12321.27 -12321.27 1918 1842.3036 -2213.3071 -2213.3071 9267.4039 -9267.4039 Loop time of 0.0449641 on 1 procs for 18 steps with 511 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 1900 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1900 1842.3036 -2077.6965 -2077.6965 12171.231 -12171.231 1910 1824.0275 -2076.3941 -2076.3941 12769.871 -12769.871 1920 1863.5312 -2078.97 -2078.97 13477.615 -13477.615 1930 1833.5988 -2077.0209 -2077.0209 13894.285 -13894.285 1940 1866.0103 -2079.2503 -2079.2503 14224.715 -14224.715 1950 1872.5803 -2079.8489 -2079.8489 14336.597 -14336.597 1960 1828.8798 -2077.204 -2077.204 14285.013 -14285.013 1970 1834.4493 -2077.8435 -2077.8435 13605.908 -13605.908 1980 1867.5949 -2080.3378 -2080.3378 13500.908 -13500.908 1990 1900.9708 -2082.9437 -2082.9437 13203.771 -13203.771 2000 1846.7057 -2079.8684 -2079.8684 13038.962 -13038.962 Loop time of 0.304078 on 1 procs for 100 steps with 511 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 2000 1846.7057 -2079.8684 -2079.8684 13038.962 -13038.962 2018 1846.7057 -2213.313 -2213.313 9294.7894 -9294.7894 Loop time of 0.042769 on 1 procs for 18 steps with 511 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2000 1846.7057 -2079.8684 -2079.8684 13038.962 -13038.962 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844 2010 1796.541 -2083.2984 -2083.2984 12200.004 -12200.004 Loop time of 0.0294549 on 1 procs for 10 steps with 511 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 2010 1796.541 -2083.2984 -2083.2984 12200.004 -12200.004 2027 1796.541 -2213.3095 -2213.3095 8952.928 -8952.928 Loop time of 0.0375421 on 1 procs for 17 steps with 511 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2010 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2010 1800 -2083.2984 -2083.2984 12223.76 -12223.76 2020 1866.2236 -2088.2088 -2088.2088 13143.892 -13143.892 Loop time of 0.0299649 on 1 procs for 10 steps with 511 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 2020 1866.2236 -2088.2088 -2088.2088 13143.892 -13143.892 2037 1866.2236 -2213.3167 -2213.3167 9431.6184 -9431.6184 Loop time of 0.0406201 on 1 procs for 17 steps with 511 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2020 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2020 1800 -2088.2088 -2088.2088 12689.064 -12689.064 2030 1840.7744 -2091.4781 -2091.4781 11873.352 -11873.352 Loop time of 0.029686 on 1 procs for 10 steps with 511 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 2030 1840.7744 -2091.4781 -2091.4781 11873.352 -11873.352 2047 1840.7744 -2213.3107 -2213.3107 9250.3993 -9250.3993 Loop time of 0.039752 on 1 procs for 17 steps with 511 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2030 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2030 1800 -2091.4781 -2091.4781 11593.31 -11593.31 2040 1774.5994 -2090.3837 -2090.3837 12527.692 -12527.692 Loop time of 0.029264 on 1 procs for 10 steps with 511 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 2040 1774.5994 -2090.3837 -2090.3837 12527.692 -12527.692 2057 1774.5994 -2213.3125 -2213.3125 8801.2805 -8801.2805 Loop time of 0.0393238 on 1 procs for 17 steps with 511 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2040 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2040 1800 -2090.3837 -2090.3837 12702.145 -12702.145 2050 1754.8258 -2087.9592 -2087.9592 12374.555 -12374.555 Loop time of 0.0293281 on 1 procs for 10 steps with 511 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 2050 1754.8258 -2087.9592 -2087.9592 12374.555 -12374.555 2067 1754.8258 -2213.3071 -2213.3071 8663.5099 -8663.5099 Loop time of 0.0378778 on 1 procs for 17 steps with 511 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2050 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2050 1800 -2087.9592 -2087.9592 12684.814 -12684.814 2060 1732.9045 -2084.0166 -2084.0166 12837.336 -12837.336 Loop time of 0.0296359 on 1 procs for 10 steps with 511 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 2060 1732.9045 -2084.0166 -2084.0166 12837.336 -12837.336 2077 1732.9045 -2213.3164 -2213.3164 8516.646 -8516.646 Loop time of 0.0400112 on 1 procs for 17 steps with 511 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2060 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2060 1800 -2084.0166 -2084.0166 13298.153 -13298.153 2070 1767.2959 -2082.3052 -2082.3052 12802.142 -12802.142 Loop time of 0.030153 on 1 procs for 10 steps with 511 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 2070 1767.2959 -2082.3052 -2082.3052 12802.142 -12802.142 2087 1767.2959 -2213.3142 -2213.3142 8751.697 -8751.697 Loop time of 0.039422 on 1 procs for 17 steps with 511 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2070 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2070 1800 -2082.3052 -2082.3052 13026.756 -13026.756 2080 1803.1762 -2082.9567 -2082.9567 12610.424 -12610.424 Loop time of 0.0300329 on 1 procs for 10 steps with 511 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 2080 1803.1762 -2082.9567 -2082.9567 12610.424 -12610.424 2096 1803.1762 -2213.3045 -2213.3045 8995.7209 -8995.7209 Loop time of 0.0397959 on 1 procs for 16 steps with 511 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2080 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2080 1800 -2082.9567 -2082.9567 12588.61 -12588.61 2090 1768.8968 -2081.3166 -2081.3166 12584.029 -12584.029 Loop time of 0.0297282 on 1 procs for 10 steps with 511 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 2090 1768.8968 -2081.3166 -2081.3166 12584.029 -12584.029 2106 1768.8968 -2213.3018 -2213.3018 8759.485 -8759.485 Loop time of 0.0381379 on 1 procs for 16 steps with 511 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2090 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2090 1800 -2081.3166 -2081.3166 12797.648 -12797.648 2100 1798.8501 -2081.6286 -2081.6286 12456.599 -12456.599 Loop time of 0.02983 on 1 procs for 10 steps with 511 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 2100 1798.8501 -2081.6286 -2081.6286 12456.599 -12456.599 2117 1798.8501 -2213.3158 -2213.3158 8968.5283 -8968.5283 Loop time of 0.0403299 on 1 procs for 17 steps with 511 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2000 1798.8501 -2081.6286 -2081.6286 12456.599 -12456.599 2010 1843.3065 -2084.9687 -2084.9687 13434.98 -13434.98 2020 1800.2374 -2082.5689 -2082.5689 13977.437 -13977.437 2030 1772.8491 -2081.1983 -2081.1983 13043.955 -13043.955 2040 1826.4833 -2085.1577 -2085.1577 11774.478 -11774.478 2050 1818.3834 -2085.0861 -2085.0861 11725.56 -11725.56 2060 1734.0566 -2079.9784 -2079.9784 12991.636 -12991.636 2070 1838.3814 -2087.2862 -2087.2862 13808.035 -13808.035 2080 1851.9328 -2088.6821 -2088.6821 12455.428 -12455.428 2090 1704.4903 -2079.4816 -2079.4816 12454.382 -12454.382 2100 1757.2871 -2083.4355 -2083.4355 12381.356 -12381.356 Loop time of 0.301173 on 1 procs for 100 steps with 511 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Setting up cg style minimization ... Unit style : metal Memory usage per processor = 6.83582 Mbytes Step Temp PotEng c_pe Press v_press 2100 1757.2871 -2083.4355 -2083.4355 12381.356 -12381.356 2116 1757.2871 -2213.3063 -2213.3063 8686.4518 -8686.4518 Loop time of 0.038753 on 1 procs for 16 steps with 511 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Setting up Verlet run ... Unit style : metal Current step : 2100 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2100 1757.2871 -2082.5424 -2082.5424 12845.786 -12845.786 PRD done Loop time of 13.6693 on 1 procs for 16 steps with 511 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads PRD stats: Dephase time (%) = 2.18632 (15.9944) Dynamics time (%) = 6.17929 (45.2057) Quench time (%) = 3.78822 (27.7134) Comm time (%) = 0.682548 (4.9933) Output time (%) = 0 (0) Other time (%) = 1.56808 (11.4716) MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.847 | 11.847 | 11.847 | 0.0 | 86.67 Neigh | 0.16295 | 0.16295 | 0.16295 | 0.0 | 1.19 Comm | 0.035795 | 0.035795 | 0.035795 | 0.0 | 0.26 Output | 0.015715 | 0.015715 | 0.015715 | 0.0 | 0.11 Modify | 0.040043 | 0.040043 | 0.040043 | 0.0 | 0.29 Other | | 1.568 | | | 11.47 Nlocal: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1016 ave 1016 max 1016 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: 13454 ave 13454 max 13454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13454 Ave neighs/atom = 26.3288 Neighbor list builds = 95 Dangerous builds = 0 Total wall time: 0:00:13