LAMMPS (5 Oct 2016) Processor partition = 3 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 0.259198 on 1 procs for 100 steps with 511 atoms Performance: 33.334 ns/day, 0.720 hours/ns, 385.806 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25517 | 0.25517 | 0.25517 | 0.0 | 98.45 Neigh | 0.001581 | 0.001581 | 0.001581 | 0.0 | 0.61 Comm | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.24 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.03 Modify | 0.0014646 | 0.0014646 | 0.0014646 | 0.0 | 0.57 Other | | 0.0002859 | | | 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 0.0328441 on 1 procs for 14 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 : 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 1494.6273 -2129.2503 -2129.2503 17288.085 -17288.085 Loop time of 0.026937 on 1 procs for 10 steps with 511 atoms 96.5% 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 110 1494.6273 -2129.2503 -2129.2503 17288.085 -17288.085 120 1494.6273 -2211.3899 -2211.3899 10262.192 -10262.192 125 1494.6273 -2211.6349 -2211.6349 10230.997 -10230.997 Loop time of 0.033855 on 1 procs for 15 steps with 511 atoms 97.5% 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 -2129.2503 -2129.2503 19385.406 -19385.406 120 1695.1011 -2119.9674 -2119.9674 19390.081 -19390.081 Loop time of 0.0278389 on 1 procs for 10 steps with 511 atoms 97.0% 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 1695.1011 -2119.9674 -2119.9674 19390.081 -19390.081 130 1695.1011 -2211.3599 -2211.3599 11635.772 -11635.772 135 1695.1011 -2211.6332 -2211.6332 11602.572 -11602.572 Loop time of 0.0352712 on 1 procs for 15 steps with 511 atoms 102.1% 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 -2119.9674 -2119.9674 20110.534 -20110.534 130 1719.7087 -2112.603 -2112.603 19375.195 -19375.195 Loop time of 0.0287979 on 1 procs for 10 steps with 511 atoms 100.7% 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 130 1719.7087 -2112.603 -2112.603 19375.195 -19375.195 140 1719.7087 -2211.3021 -2211.3021 11804.192 -11804.192 146 1719.7087 -2211.6429 -2211.6429 11774.448 -11774.448 Loop time of 0.038269 on 1 procs for 16 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 : 130 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 130 1800 -2112.603 -2112.603 19926.642 -19926.642 140 1792.4441 -2110.213 -2110.213 20158.695 -20158.695 Loop time of 0.029135 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 140 1792.4441 -2110.213 -2110.213 20158.695 -20158.695 150 1792.4441 -2211.2967 -2211.2967 12299.577 -12299.577 156 1792.4441 -2211.6429 -2211.6429 12274.873 -12274.873 Loop time of 0.038065 on 1 procs for 16 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 : 140 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 140 1800 -2110.213 -2110.213 20210.589 -20210.589 150 1826.0947 -2110.1993 -2110.1993 19818.418 -19818.418 Loop time of 0.029659 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 150 1826.0947 -2110.1993 -2110.1993 19818.418 -19818.418 160 1826.0947 -2211.3065 -2211.3065 12514.257 -12514.257 165 1826.0947 -2211.6316 -2211.6316 12513.643 -12513.643 Loop time of 0.033241 on 1 procs for 15 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 : 150 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 150 1800 -2110.1993 -2110.1993 19639.197 -19639.197 160 1706.8822 -2102.4671 -2102.4671 19281.513 -19281.513 Loop time of 0.029356 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 160 1706.8822 -2102.4671 -2102.4671 19281.513 -19281.513 170 1706.8822 -2211.191 -2211.191 11685.981 -11685.981 176 1706.8822 -2211.6404 -2211.6404 11693.559 -11693.559 Loop time of 0.0365469 on 1 procs for 16 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 : 160 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 160 1800 -2102.4671 -2102.4671 19921.052 -19921.052 170 1889.4296 -2106.7949 -2106.7949 19118.833 -19118.833 Loop time of 0.0298061 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 170 1889.4296 -2106.7949 -2106.7949 19118.833 -19118.833 180 1889.4296 -2211.2394 -2211.2394 12925.336 -12925.336 186 1889.4296 -2211.6413 -2211.6413 12949.766 -12949.766 Loop time of 0.0363731 on 1 procs for 16 steps with 511 atoms 96.2% 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 -2106.7949 -2106.7949 18504.624 -18504.624 180 1725.9652 -2100.5113 -2100.5113 17911.733 -17911.733 Loop time of 0.030057 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 180 1725.9652 -2100.5113 -2100.5113 17911.733 -17911.733 190 1725.9652 -2211.2004 -2211.2004 11805.486 -11805.486 196 1725.9652 -2211.6408 -2211.6408 11828.396 -11828.396 Loop time of 0.036917 on 1 procs for 16 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 : 180 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 180 1800 -2100.5113 -2100.5113 18420.209 -18420.209 190 1725.0922 -2094.1893 -2094.1893 17835.331 -17835.331 Loop time of 0.030005 on 1 procs for 10 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 190 1725.0922 -2094.1893 -2094.1893 17835.331 -17835.331 200 1725.0922 -2211.2378 -2211.2378 11786.155 -11786.155 206 1725.0922 -2211.6394 -2211.6394 11823.08 -11823.08 Loop time of 0.0363739 on 1 procs for 16 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 : 190 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 190 1800 -2094.1893 -2094.1893 18349.803 -18349.803 200 1797.161 -2092.6225 -2092.6225 17747.547 -17747.547 Loop time of 0.0297811 on 1 procs for 10 steps with 511 atoms 100.7% 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 200 1797.161 -2092.6225 -2092.6225 17747.547 -17747.547 216 1797.161 -2211.7709 -2211.7709 10646.98 -10646.98 Loop time of 0.0361321 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 : 190 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 190 1800 -2094.1893 -2094.1893 18349.803 -18349.803 200 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763 Loop time of 0.0303349 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 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763 216 1871.1596 -2211.6385 -2211.6385 12829.989 -12829.989 Loop time of 0.0377989 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 : 100 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 100 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763 110 1869.1073 -2096.1702 -2096.1702 18853.509 -18853.509 120 1721.4596 -2085.3361 -2085.3361 17693.524 -17693.524 130 1683.0639 -2081.7398 -2081.7398 16055.128 -16055.128 140 1703.5656 -2081.8959 -2081.8959 13968.209 -13968.209 150 1716.0623 -2081.4386 -2081.4386 12078.478 -12078.478 160 1661.2684 -2076.4778 -2076.4778 12062.629 -12062.629 170 1673.8748 -2075.8898 -2075.8898 13281.752 -13281.752 180 1838.9422 -2085.2173 -2085.2173 14160.597 -14160.597 190 1895.3068 -2087.3776 -2087.3776 15006.983 -15006.983 200 1840.631 -2082.4041 -2082.4041 16035.716 -16035.716 Loop time of 0.309388 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 200 1840.631 -2082.4041 -2082.4041 16035.716 -16035.716 217 1840.631 -2213.3071 -2213.3071 9258.7703 -9258.7703 Loop time of 0.0410879 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 : 200 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 200 1840.631 -2083.942 -2083.942 15552.823 -15552.823 210 1900.9753 -2086.7018 -2086.7018 15488.281 -15488.281 220 1844.1585 -2081.8662 -2081.8662 14834.691 -14834.691 230 1793.1162 -2077.5487 -2077.5487 13495.568 -13495.568 240 1748.6965 -2073.69 -2073.69 11965.583 -11965.583 250 1747.2923 -2072.6434 -2072.6434 11445.128 -11445.128 260 1779.6109 -2073.759 -2073.759 11369.545 -11369.545 270 1810.1901 -2074.7356 -2074.7356 12151.292 -12151.292 280 1853.1898 -2076.5438 -2076.5438 14148.641 -14148.641 290 1876.144 -2077.0979 -2077.0979 15189.755 -15189.755 300 1957.6737 -2081.6235 -2081.6235 15475.131 -15475.131 Loop time of 0.307566 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 300 1957.6737 -2081.6235 -2081.6235 15475.131 -15475.131 316 1957.6737 -2213.3047 -2213.3047 10059.357 -10059.357 Loop time of 0.0376492 on 1 procs for 16 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 : 300 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 300 1957.6737 -2076.3958 -2076.3958 15335.708 -15335.708 310 2237.3458 -2094.2591 -2094.2591 14332.424 -14332.424 320 1908.0549 -2072.5032 -2072.5032 14692.22 -14692.22 330 1790.7121 -2064.9346 -2064.9346 12954.838 -12954.838 340 1952.5667 -2075.8521 -2075.8521 11100.865 -11100.865 350 1730.0351 -2061.5117 -2061.5117 11435.311 -11435.311 360 1694.4481 -2059.4178 -2059.4178 11583.176 -11583.176 370 1985.6098 -2078.8595 -2078.8595 11145.624 -11145.624 380 1834.0259 -2069.2229 -2069.2229 13804.939 -13804.939 390 1941.5258 -2076.7816 -2076.7816 16553.893 -16553.893 400 2276.4068 -2099.7153 -2099.7153 18008.283 -18008.283 Loop time of 0.310733 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 2276.4068 -2099.7153 -2099.7153 18008.283 -18008.283 417 2276.4068 -2213.3141 -2213.3141 12251.357 -12251.357 Loop time of 0.0410321 on 1 procs for 17 steps with 511 atoms 102.3% 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 2276.4068 -2099.7153 -2099.7153 18008.283 -18008.283 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 1758.9073 -2080.0553 -2080.0553 14791.898 -14791.898 Loop time of 0.030282 on 1 procs for 10 steps with 511 atoms 102.4% 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 410 1758.9073 -2080.0553 -2080.0553 14791.898 -14791.898 427 1758.9073 -2213.3038 -2213.3038 8693.6551 -8693.6551 Loop time of 0.040976 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 : 410 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 410 1800 -2080.0553 -2080.0553 15074.125 -15074.125 420 1805.0863 -2081.2638 -2081.2638 14077.369 -14077.369 Loop time of 0.0296531 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 420 1805.0863 -2081.2638 -2081.2638 14077.369 -14077.369 437 1805.0863 -2213.3043 -2213.3043 9007.7065 -9007.7065 Loop time of 0.04108 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 : 420 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 420 1800 -2081.2638 -2081.2638 14042.436 -14042.436 430 1864.0387 -2086.3826 -2086.3826 13172.422 -13172.422 Loop time of 0.029624 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 430 1864.0387 -2086.3826 -2086.3826 13172.422 -13172.422 447 1864.0387 -2213.3027 -2213.3027 9415.0318 -9415.0318 Loop time of 0.0403378 on 1 procs for 17 steps with 511 atoms 101.6% 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 -2086.3826 -2086.3826 12732.6 -12732.6 440 1811.2834 -2088.021 -2088.021 12272.314 -12272.314 Loop time of 0.0295799 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 440 1811.2834 -2088.021 -2088.021 12272.314 -12272.314 457 1811.2834 -2213.3033 -2213.3033 9052.9429 -9052.9429 Loop time of 0.040875 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 : 440 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 440 1800 -2088.021 -2088.021 12194.819 -12194.819 450 1818.5868 -2090.1574 -2090.1574 12610.2 -12610.2 Loop time of 0.0300431 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 450 1818.5868 -2090.1574 -2090.1574 12610.2 -12610.2 467 1818.5868 -2213.3087 -2213.3087 9108.4247 -9108.4247 Loop time of 0.040776 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 : 450 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 450 1800 -2090.1574 -2090.1574 12482.544 -12482.544 460 1808.6901 -2091.639 -2091.639 12763.901 -12763.901 Loop time of 0.029634 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 460 1808.6901 -2091.639 -2091.639 12763.901 -12763.901 477 1808.6901 -2213.3106 -2213.3106 9036.7014 -9036.7014 Loop time of 0.0418189 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 : 460 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 460 1800 -2091.639 -2091.639 12704.217 -12704.217 470 1790.8994 -2091.9526 -2091.9526 13063.705 -13063.705 Loop time of 0.029897 on 1 procs for 10 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 470 1790.8994 -2091.9526 -2091.9526 13063.705 -13063.705 487 1790.8994 -2213.3084 -2213.3084 8913.5383 -8913.5383 Loop time of 0.0403051 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 : 470 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 470 1800 -2091.9526 -2091.9526 13126.209 -13126.209 480 1696.5225 -2085.9575 -2085.9575 12900.678 -12900.678 Loop time of 0.0295858 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 480 1696.5225 -2085.9575 -2085.9575 12900.678 -12900.678 496 1696.5225 -2213.2958 -2213.2958 8267.2037 -8267.2037 Loop time of 0.037255 on 1 procs for 16 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 : 480 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 480 1800 -2085.9575 -2085.9575 13611.369 -13611.369 490 1791.4031 -2086.194 -2086.194 12692.074 -12692.074 Loop time of 0.0296381 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 490 1791.4031 -2086.194 -2086.194 12692.074 -12692.074 506 1791.4031 -2213.2998 -2213.2998 8921.5437 -8921.5437 Loop time of 0.0375679 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 : 490 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 490 1800 -2086.194 -2086.194 12751.118 -12751.118 500 1887.0037 -2092.7917 -2092.7917 11276.544 -11276.544 Loop time of 0.0297251 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 500 1887.0037 -2092.7917 -2092.7917 11276.544 -11276.544 516 1887.0037 -2213.3023 -2213.3023 9576.2226 -9576.2226 Loop time of 0.039649 on 1 procs for 16 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 : 400 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 400 1887.0037 -2092.7917 -2092.7917 11276.544 -11276.544 410 1731.8673 -2083.4425 -2083.4425 11389.886 -11389.886 420 1660.4327 -2079.4687 -2079.4687 11511.015 -11511.015 430 1759.0932 -2086.5864 -2086.5864 11408.413 -11408.413 440 1721.5983 -2084.6374 -2084.6374 11985.809 -11985.809 450 1707.5193 -2084.1277 -2084.1277 11623.675 -11623.675 460 1800.6095 -2090.6121 -2090.6121 11136.181 -11136.181 470 1797.8055 -2090.7505 -2090.7505 11933.409 -11933.409 480 1762.791 -2088.7644 -2088.7644 11924.277 -11924.277 490 1769.3646 -2089.4768 -2089.4768 12383.777 -12383.777 500 1796.2024 -2091.5066 -2091.5066 12434.923 -12434.923 Loop time of 0.304953 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 500 1796.2024 -2091.5066 -2091.5066 12434.923 -12434.923 517 1796.2024 -2213.314 -2213.314 8954.204 -8954.204 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 : 500 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 500 1796.2024 -2088.9106 -2088.9106 14214.636 -14214.636 510 1830.7125 -2091.4471 -2091.4471 13343.317 -13343.317 520 1819.4922 -2091.0135 -2091.0135 12271.722 -12271.722 530 1674.2246 -2081.7209 -2081.7209 12594.259 -12594.259 540 1649.5493 -2080.2448 -2080.2448 11881.224 -11881.224 550 1681.1952 -2082.3054 -2082.3054 10319.638 -10319.638 560 1668.8912 -2081.304 -2081.304 10252.507 -10252.507 570 1695.1362 -2082.6957 -2082.6957 11316.262 -11316.262 580 1732.0768 -2084.6394 -2084.6394 12053.325 -12053.325 590 1839.7213 -2091.1499 -2091.1499 13040.925 -13040.925 600 1869.5697 -2092.5366 -2092.5366 14413.399 -14413.399 Loop time of 0.308968 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 600 1869.5697 -2092.5366 -2092.5366 14413.399 -14413.399 616 1869.5697 -2213.2971 -2213.2971 9455.0761 -9455.0761 Loop time of 0.0394621 on 1 procs for 16 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 : 600 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 600 1869.5697 -2092.5366 -2092.5366 14413.399 -14413.399 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 1799.8237 -2085.281 -2085.281 13603.763 -13603.763 Loop time of 0.0294909 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 610 1799.8237 -2085.281 -2085.281 13603.763 -13603.763 627 1799.8237 -2213.2987 -2213.2987 8978.9139 -8978.9139 Loop time of 0.0433931 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 : 610 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 610 1800 -2085.281 -2085.281 13604.973 -13604.973 620 1906.3995 -2091.8063 -2091.8063 13740.414 -13740.414 Loop time of 0.029037 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 620 1906.3995 -2091.8063 -2091.8063 13740.414 -13740.414 637 1906.3995 -2213.3008 -2213.3008 9708.7879 -9708.7879 Loop time of 0.0421491 on 1 procs for 17 steps with 511 atoms 102.0% 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 -2091.8063 -2091.8063 13009.655 -13009.655 630 1779.7062 -2090.0279 -2090.0279 11941.646 -11941.646 Loop time of 0.0294659 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 630 1779.7062 -2090.0279 -2090.0279 11941.646 -11941.646 647 1779.7062 -2213.2977 -2213.2977 8840.1839 -8840.1839 Loop time of 0.0409892 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 : 630 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 630 1800 -2090.0279 -2090.0279 12081.025 -12081.025 640 1829.6769 -2091.557 -2091.557 12826.911 -12826.911 Loop time of 0.0298622 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 640 1829.6769 -2091.557 -2091.557 12826.911 -12826.911 657 1829.6769 -2213.3048 -2213.3048 9180.9045 -9180.9045 Loop time of 0.040225 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 : 640 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 640 1800 -2091.557 -2091.557 12623.088 -12623.088 650 1743.4633 -2087.41 -2087.41 13198.381 -13198.381 Loop time of 0.029469 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 650 1743.4633 -2087.41 -2087.41 13198.381 -13198.381 668 1743.4633 -2213.3125 -2213.3125 8590.2464 -8590.2464 Loop time of 0.042444 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 : 650 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 650 1800 -2087.41 -2087.41 13586.679 -13586.679 660 1807.7066 -2087.483 -2087.483 12634.133 -12634.133 Loop time of 0.0298362 on 1 procs for 10 steps with 511 atoms 100.5% 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 660 1807.7066 -2087.483 -2087.483 12634.133 -12634.133 677 1807.7066 -2213.299 -2213.299 9035.3853 -9035.3853 Loop time of 0.0402658 on 1 procs for 17 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 : 660 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 660 1800 -2087.483 -2087.483 12581.203 -12581.203 670 1782.6288 -2085.8976 -2085.8976 11803.713 -11803.713 Loop time of 0.0303009 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 670 1782.6288 -2085.8976 -2085.8976 11803.713 -11803.713 687 1782.6288 -2213.3057 -2213.3057 8859.6858 -8859.6858 Loop time of 0.0402329 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 : 670 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 670 1800 -2085.8976 -2085.8976 11923.02 -11923.02 680 1750.5482 -2082.1704 -2082.1704 12415.164 -12415.164 Loop time of 0.0303509 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 680 1750.5482 -2082.1704 -2082.1704 12415.164 -12415.164 697 1750.5482 -2213.2974 -2213.2974 8635.6458 -8635.6458 Loop time of 0.040796 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 : 680 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 680 1800 -2082.1704 -2082.1704 12754.803 -12754.803 690 1842.7186 -2084.5008 -2084.5008 13597.457 -13597.457 Loop time of 0.0303159 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 690 1842.7186 -2084.5008 -2084.5008 13597.457 -13597.457 707 1842.7186 -2213.3026 -2213.3026 9273.0651 -9273.0651 Loop time of 0.0434239 on 1 procs for 17 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 : 690 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 690 1800 -2084.5008 -2084.5008 13304.063 -13304.063 700 1845.5262 -2087.0468 -2087.0468 12525.996 -12525.996 Loop time of 0.0302341 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 700 1845.5262 -2087.0468 -2087.0468 12525.996 -12525.996 717 1845.5262 -2213.3071 -2213.3071 9292.3043 -9292.3043 Loop time of 0.0431011 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 1845.5262 -2087.0468 -2087.0468 12525.996 -12525.996 610 1804.8301 -2083.9429 -2083.9429 13918.922 -13918.922 620 1824.5017 -2084.846 -2084.846 13654.409 -13654.409 630 1842.822 -2085.6794 -2085.6794 13768.415 -13768.415 640 1814.9596 -2083.5074 -2083.5074 14168.459 -14168.459 650 1819.4706 -2083.5032 -2083.5032 14072.071 -14072.071 660 1816.5411 -2083.0222 -2083.0222 13830.284 -13830.284 670 1780.1943 -2080.3575 -2080.3575 13248.912 -13248.912 680 1738.4201 -2077.2973 -2077.2973 13096.81 -13096.81 690 1804.188 -2081.2681 -2081.2681 13080.593 -13080.593 700 1826.1805 -2082.3286 -2082.3286 13588.997 -13588.997 Loop time of 0.308282 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 700 1826.1805 -2082.3286 -2082.3286 13588.997 -13588.997 718 1826.1805 -2213.313 -2213.313 9157.1032 -9157.1032 Loop time of 0.041548 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 : 700 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 700 1826.1805 -2082.3286 -2082.3286 13588.997 -13588.997 710 1791.001 -2079.6337 -2079.6337 13941.114 -13941.114 720 1825.2929 -2081.5264 -2081.5264 14189.013 -14189.013 730 1844.9903 -2082.4571 -2082.4571 14484.836 -14484.836 740 1937.1101 -2088.2419 -2088.2419 13980.352 -13980.352 750 1900.0502 -2085.6477 -2085.6477 13545.389 -13545.389 760 1871.3166 -2083.7666 -2083.7666 12927.02 -12927.02 770 1780.0217 -2077.8285 -2077.8285 13081.448 -13081.448 780 1760.316 -2076.6103 -2076.6103 12452.682 -12452.682 790 1751.5889 -2076.0594 -2076.0594 11666.796 -11666.796 800 1746.8598 -2075.7036 -2075.7036 11844.159 -11844.159 Loop time of 0.308957 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 800 1746.8598 -2075.7036 -2075.7036 11844.159 -11844.159 819 1746.8598 -2213.3104 -2213.3104 8611.661 -8611.661 Loop time of 0.0454068 on 1 procs for 19 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 : 800 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 800 1746.8598 -2082.6513 -2082.6513 11836.64 -11836.64 810 1806.2588 -2086.48 -2086.48 12776.945 -12776.945 820 1769.2374 -2083.923 -2083.923 13141.343 -13141.343 830 1816.5881 -2086.9169 -2086.9169 12856.159 -12856.159 840 1831.0049 -2087.7368 -2087.7368 12631.639 -12631.639 850 1841.5699 -2088.3419 -2088.3419 13006.79 -13006.79 860 1853.5917 -2089.0978 -2089.0978 13159.254 -13159.254 870 1785.8581 -2084.6609 -2084.6609 11927.883 -11927.883 880 1644.5413 -2075.3267 -2075.3267 11039.021 -11039.021 890 1677.6231 -2077.3399 -2077.3399 10152.151 -10152.151 900 1765.7104 -2082.809 -2082.809 10558.851 -10558.851 Loop time of 0.30814 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 1765.7104 -2082.809 -2082.809 10558.851 -10558.851 918 1765.7104 -2213.3053 -2213.3053 8742.65 -8742.65 Loop time of 0.0415871 on 1 procs for 18 steps with 511 atoms 98.6% 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 1765.7104 -2082.809 -2082.809 10558.851 -10558.851 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 1858.0747 -2082.0116 -2082.0116 12692.901 -12692.901 Loop time of 0.029937 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 910 1858.0747 -2082.0116 -2082.0116 12692.901 -12692.901 928 1858.0747 -2213.3113 -2213.3113 9375.3419 -9375.3419 Loop time of 0.04212 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 : 910 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 910 1800 -2082.0116 -2082.0116 12294.04 -12294.04 920 1868.0697 -2086.1433 -2086.1433 12868.759 -12868.759 Loop time of 0.0302 on 1 procs for 10 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 920 1868.0697 -2086.1433 -2086.1433 12868.759 -12868.759 938 1868.0697 -2213.3127 -2213.3127 9449.1082 -9449.1082 Loop time of 0.0416861 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 : 920 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 920 1800 -2086.1433 -2086.1433 12401.251 -12401.251 930 1824.3517 -2087.4355 -2087.4355 12559.463 -12559.463 Loop time of 0.0297081 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 930 1824.3517 -2087.4355 -2087.4355 12559.463 -12559.463 947 1824.3517 -2213.3069 -2213.3069 9147.3767 -9147.3767 Loop time of 0.039006 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 : 930 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 930 1800 -2087.4355 -2087.4355 12392.215 -12392.215 940 1774.4714 -2085.4371 -2085.4371 12982.833 -12982.833 Loop time of 0.029896 on 1 procs for 10 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 940 1774.4714 -2085.4371 -2085.4371 12982.833 -12982.833 957 1774.4714 -2213.3003 -2213.3003 8802.6153 -8802.6153 Loop time of 0.038305 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 : 940 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 940 1800 -2085.4371 -2085.4371 13158.165 -13158.165 950 1836.8868 -2087.5318 -2087.5318 12586.713 -12586.713 Loop time of 0.030117 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 950 1836.8868 -2087.5318 -2087.5318 12586.713 -12586.713 968 1836.8868 -2213.3136 -2213.3136 9228.4341 -9228.4341 Loop time of 0.0411792 on 1 procs for 18 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 : 950 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 950 1800 -2087.5318 -2087.5318 12333.372 -12333.372 960 1809.7159 -2087.8455 -2087.8455 11910.251 -11910.251 Loop time of 0.0299969 on 1 procs for 10 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 960 1809.7159 -2087.8455 -2087.8455 11910.251 -11910.251 977 1809.7159 -2213.3101 -2213.3101 9047.3044 -9047.3044 Loop time of 0.0398338 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 : 960 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 960 1800 -2087.8455 -2087.8455 11843.521 -11843.521 970 1772.607 -2085.7056 -2085.7056 11630.436 -11630.436 Loop time of 0.030247 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 970 1772.607 -2085.7056 -2085.7056 11630.436 -11630.436 987 1772.607 -2213.3014 -2213.3014 8793.0459 -8793.0459 Loop time of 0.0394731 on 1 procs for 17 steps with 511 atoms 98.8% 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 -2085.7056 -2085.7056 11818.573 -11818.573 980 1864.1659 -2089.5888 -2089.5888 11678.315 -11678.315 Loop time of 0.030405 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 980 1864.1659 -2089.5888 -2089.5888 11678.315 -11678.315 998 1864.1659 -2213.3132 -2213.3132 9417.9403 -9417.9403 Loop time of 0.042686 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 : 980 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 980 1800 -2089.5888 -2089.5888 11237.62 -11237.62 990 1748.382 -2085.8484 -2085.8484 11099.356 -11099.356 Loop time of 0.0304248 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 990 1748.382 -2085.8484 -2085.8484 11099.356 -11099.356 1008 1748.382 -2213.3108 -2213.3108 8623.1906 -8623.1906 Loop time of 0.0413389 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 : 990 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 990 1800 -2085.8484 -2085.8484 11453.872 -11453.872 1000 1796.6038 -2085.25 -2085.25 11496.716 -11496.716 Loop time of 0.0300431 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 1000 1796.6038 -2085.25 -2085.25 11496.716 -11496.716 1018 1796.6038 -2213.3039 -2213.3039 8953.0204 -8953.0204 Loop time of 0.040628 on 1 procs for 18 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 : 900 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 900 1796.6038 -2085.25 -2085.25 11496.716 -11496.716 910 1761.286 -2082.5167 -2082.5167 12563.11 -12563.11 920 1841.5421 -2087.3615 -2087.3615 13306.114 -13306.114 930 1809.8657 -2084.8087 -2084.8087 13187.1 -13187.1 940 1747.6303 -2080.2407 -2080.2407 12369.983 -12369.983 950 1734.03 -2078.8053 -2078.8053 11350.299 -11350.299 960 1756.9073 -2079.6568 -2079.6568 10578.931 -10578.931 970 1753.478 -2078.6684 -2078.6684 11349.217 -11349.217 980 1773.4979 -2079.136 -2079.136 12563.727 -12563.727 990 1831.7069 -2082.0403 -2082.0403 12869.987 -12869.987 1000 1882.6735 -2084.4584 -2084.4584 13599.622 -13599.622 Loop time of 0.311766 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 1000 1882.6735 -2084.4584 -2084.4584 13599.622 -13599.622 1017 1882.6735 -2213.3149 -2213.3149 9546.4879 -9546.4879 Loop time of 0.041749 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 : 1000 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1000 1882.6735 -2084.4584 -2084.4584 13599.622 -13599.622 1010 1898.7487 -2084.6641 -2084.6641 13570.353 -13570.353 1020 1868.5335 -2081.9467 -2081.9467 13525.02 -13525.02 1030 1860.5253 -2080.8072 -2080.8072 13272.08 -13272.08 1040 1845.6781 -2079.3069 -2079.3069 13513.108 -13513.108 1050 1815.7592 -2076.8635 -2076.8635 13430.887 -13430.887 1060 1880.7221 -2080.7275 -2080.7275 12832.005 -12832.005 1070 1832.2297 -2077.1766 -2077.1766 12952.41 -12952.41 1080 1783.5932 -2073.6699 -2073.6699 13412.567 -13412.567 1090 1845.2786 -2077.4357 -2077.4357 12588.732 -12588.732 1100 1849.7687 -2077.4466 -2077.4466 12716.494 -12716.494 Loop time of 0.311538 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 1100 1849.7687 -2077.4466 -2077.4466 12716.494 -12716.494 1118 1849.7687 -2213.3048 -2213.3048 9315.5309 -9315.5309 Loop time of 0.045233 on 1 procs for 18 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 : 1100 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1100 1849.7687 -2077.4466 -2077.4466 12716.494 -12716.494 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 1824.6131 -2078.8292 -2078.8292 12410.044 -12410.044 Loop time of 0.03088 on 1 procs for 10 steps with 511 atoms 97.1% 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 1824.6131 -2078.8292 -2078.8292 12410.044 -12410.044 1129 1824.6131 -2213.3128 -2213.3128 9150.1514 -9150.1514 Loop time of 0.048182 on 1 procs for 19 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 : 1110 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1110 1800 -2078.8292 -2078.8292 12241 -12241 1120 1756.7324 -2075.7335 -2075.7335 12650.16 -12650.16 Loop time of 0.0311391 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 1120 1756.7324 -2075.7335 -2075.7335 12650.16 -12650.16 1139 1756.7324 -2213.3126 -2213.3126 8683.0206 -8683.0206 Loop time of 0.0480959 on 1 procs for 19 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 : 1120 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1120 1800 -2075.7335 -2075.7335 12947.325 -12947.325 1130 1776.3354 -2073.8606 -2073.8606 13569.058 -13569.058 Loop time of 0.031235 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 1130 1776.3354 -2073.8606 -2073.8606 13569.058 -13569.058 1148 1776.3354 -2213.2995 -2213.2995 8810.002 -8810.002 Loop time of 0.0449851 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 : 1130 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1130 1800 -2073.8606 -2073.8606 13731.588 -13731.588 1140 1935.7181 -2082.4891 -2082.4891 13498.265 -13498.265 Loop time of 0.030643 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 1140 1935.7181 -2082.4891 -2082.4891 13498.265 -13498.265 1157 1935.7181 -2213.2828 -2213.2828 9906.1205 -9906.1205 Loop time of 0.041333 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 : 1140 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1140 1800 -2082.4891 -2082.4891 12566.144 -12566.144 1150 1771.3521 -2080.286 -2080.286 12494.764 -12494.764 Loop time of 0.0302351 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 1150 1771.3521 -2080.286 -2080.286 12494.764 -12494.764 1170 1771.3521 -2213.3219 -2213.3219 8779.1293 -8779.1293 Loop time of 0.0473409 on 1 procs for 20 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 : 1150 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1150 1800 -2080.286 -2080.286 12691.52 -12691.52 1160 1805.6336 -2080.2654 -2080.2654 11923.522 -11923.522 Loop time of 0.030848 on 1 procs for 10 steps with 511 atoms 100.5% 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 1160 1805.6336 -2080.2654 -2080.2654 11923.522 -11923.522 1178 1805.6336 -2213.3022 -2213.3022 9014.9845 -9014.9845 Loop time of 0.042552 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 : 1160 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1160 1800 -2080.2654 -2080.2654 11884.83 -11884.83 1170 1803.6244 -2080.0286 -2080.0286 11671.502 -11671.502 Loop time of 0.0309279 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 1170 1803.6244 -2080.0286 -2080.0286 11671.502 -11671.502 1189 1803.6244 -2213.3084 -2213.3084 9011.195 -9011.195 Loop time of 0.045028 on 1 procs for 19 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 : 1170 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1170 1800 -2080.0286 -2080.0286 11646.61 -11646.61 1180 1766.9044 -2077.2773 -2077.2773 12578.51 -12578.51 Loop time of 0.0311491 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 1180 1766.9044 -2077.2773 -2077.2773 12578.51 -12578.51 1200 1766.9044 -2213.3147 -2213.3147 8739.947 -8739.947 Loop time of 0.0461819 on 1 procs for 20 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 : 1180 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1180 1800 -2077.2773 -2077.2773 12805.813 -12805.813 1190 1807.2227 -2077.0372 -2077.0372 12632.364 -12632.364 Loop time of 0.0307989 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 1190 1807.2227 -2077.0372 -2077.0372 12632.364 -12632.364 1209 1807.2227 -2213.3166 -2213.3166 9029.2067 -9029.2067 Loop time of 0.0438972 on 1 procs for 19 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 : 1190 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1190 1800 -2077.0372 -2077.0372 12582.757 -12582.757 1200 1831.2735 -2078.2467 -2078.2467 12680.231 -12680.231 Loop time of 0.03071 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 1200 1831.2735 -2078.2467 -2078.2467 12680.231 -12680.231 1218 1831.2735 -2213.2823 -2213.2823 9190.3164 -9190.3164 Loop time of 0.0412638 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 : 1100 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1100 1831.2735 -2078.2467 -2078.2467 12680.231 -12680.231 1110 1891.5075 -2081.2287 -2081.2287 13352.98 -13352.98 1120 1894.3045 -2080.3445 -2080.3445 13403.699 -13403.699 1130 1905.0375 -2079.9687 -2079.9687 13900.729 -13900.729 1140 1951.234 -2081.9396 -2081.9396 13673.179 -13673.179 1150 1890.4757 -2076.9359 -2076.9359 13861.477 -13861.477 1160 1877.249 -2075.1597 -2075.1597 12911.505 -12911.505 1170 1848.1579 -2072.3753 -2072.3753 12596.474 -12596.474 1180 1877.4767 -2073.4734 -2073.4734 12484.463 -12484.463 1190 1914.3188 -2075.1181 -2075.1181 12920.788 -12920.788 1200 1843.3121 -2069.7488 -2069.7488 13933.354 -13933.354 Loop time of 0.314437 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 1200 1843.3121 -2069.7488 -2069.7488 13933.354 -13933.354 1217 1843.3121 -2213.3021 -2213.3021 9272.2033 -9272.2033 Loop time of 0.039465 on 1 procs for 17 steps with 511 atoms 98.8% 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 1843.3121 -2074.1482 -2074.1482 11018.457 -11018.457 1210 1903.6131 -2077.5144 -2077.5144 12325.707 -12325.707 1220 1971.2604 -2081.4804 -2081.4804 13569.774 -13569.774 1230 1970.0814 -2081.1115 -2081.1115 14051.116 -14051.116 1240 1886.8134 -2075.5431 -2075.5431 13979.988 -13979.988 1250 1895.8245 -2076.2232 -2076.2232 12469.206 -12469.206 1260 1832.1793 -2072.2161 -2072.2161 11875.116 -11875.116 1270 1802.0928 -2070.5086 -2070.5086 12421.677 -12421.677 1280 1797.9402 -2070.5212 -2070.5212 12623.591 -12623.591 1290 1941.7414 -2080.3918 -2080.3918 12442.126 -12442.126 1300 1910.6547 -2078.9516 -2078.9516 12986.829 -12986.829 Loop time of 0.311119 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 1300 1910.6547 -2078.9516 -2078.9516 12986.829 -12986.829 1317 1910.6547 -2213.3047 -2213.3047 9739.1475 -9739.1475 Loop time of 0.039109 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 : 1300 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1300 1910.6547 -2068.9959 -2068.9959 11502.96 -11502.96 1310 2132.764 -2084.697 -2084.697 13034.528 -13034.528 1320 1978.4884 -2076.1426 -2076.1426 14700.359 -14700.359 1330 1953.685 -2076.4654 -2076.4654 12697.97 -12697.97 1340 1968.4127 -2079.6724 -2079.6724 10251.628 -10251.628 1350 1702.2775 -2064.1302 -2064.1302 9099.4686 -9099.4686 1360 1716.8844 -2066.5364 -2066.5364 8230.4483 -8230.4483 1370 1856.9186 -2076.9248 -2076.9248 8661.0693 -8661.0693 1380 1710.1725 -2068.1063 -2068.1063 11239.386 -11239.386 1390 1858.265 -2078.4876 -2078.4876 12628.569 -12628.569 1400 2158.8248 -2099.0182 -2099.0182 13848.859 -13848.859 Loop time of 0.307371 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 1400 2158.8248 -2099.0182 -2099.0182 13848.859 -13848.859 1417 2158.8248 -2213.3101 -2213.3101 11445.42 -11445.42 Loop time of 0.0391488 on 1 procs for 17 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 : 1400 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1400 2158.8248 -2099.0182 -2099.0182 13848.859 -13848.859 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 1705.6898 -2068.0079 -2068.0079 12622.642 -12622.642 Loop time of 0.0305669 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 1410 1705.6898 -2068.0079 -2068.0079 12622.642 -12622.642 1428 1705.6898 -2213.316 -2213.316 8332.1707 -8332.1707 Loop time of 0.0422978 on 1 procs for 18 steps with 511 atoms 101.6% 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 -2068.0079 -2068.0079 13270.37 -13270.37 1420 1870.8513 -2073.2242 -2073.2242 11400.091 -11400.091 Loop time of 0.0300398 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 1420 1870.8513 -2073.2242 -2073.2242 11400.091 -11400.091 1437 1870.8513 -2213.2954 -2213.2954 9463.8708 -9463.8708 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 : 1420 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1420 1800 -2073.2242 -2073.2242 10913.48 -10913.48 1430 1727.6864 -2068.8973 -2068.8973 12023.196 -12023.196 Loop time of 0.0303988 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 1430 1727.6864 -2068.8973 -2068.8973 12023.196 -12023.196 1448 1727.6864 -2213.31 -2213.31 8480.0076 -8480.0076 Loop time of 0.0421619 on 1 procs for 18 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 : 1430 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1430 1800 -2068.8973 -2068.8973 12519.85 -12519.85 1440 1858.3909 -2073.1348 -2073.1348 12506.946 -12506.946 Loop time of 0.0302782 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 1440 1858.3909 -2073.1348 -2073.1348 12506.946 -12506.946 1458 1858.3909 -2213.3151 -2213.3151 9377.9472 -9377.9472 Loop time of 0.041301 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 : 1440 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1440 1800 -2073.1348 -2073.1348 12105.913 -12105.913 1450 1796.5538 -2073.2652 -2073.2652 12792.511 -12792.511 Loop time of 0.0294681 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 1450 1796.5538 -2073.2652 -2073.2652 12792.511 -12792.511 1468 1796.5538 -2213.3121 -2213.3121 8952.939 -8952.939 Loop time of 0.0433099 on 1 procs for 18 steps with 511 atoms 101.6% 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 -2073.2652 -2073.2652 12816.179 -12816.179 1460 1851.388 -2077.0076 -2077.0076 11453.588 -11453.588 Loop time of 0.0297549 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 1460 1851.388 -2077.0076 -2077.0076 11453.588 -11453.588 1477 1851.388 -2213.3031 -2213.3031 9330.3807 -9330.3807 Loop time of 0.0388241 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 : 1460 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1460 1800 -2077.0076 -2077.0076 11100.652 -11100.652 1470 1815.9471 -2078.4295 -2078.4295 11034.558 -11034.558 Loop time of 0.0296021 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 1470 1815.9471 -2078.4295 -2078.4295 11034.558 -11034.558 1488 1815.9471 -2213.3041 -2213.3041 9087.1166 -9087.1166 Loop time of 0.042253 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 : 1470 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1470 1800 -2078.4295 -2078.4295 10925.032 -10925.032 1480 1754.7094 -2075.7674 -2075.7674 11282.704 -11282.704 Loop time of 0.0299861 on 1 procs for 10 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 1480 1754.7094 -2075.7674 -2075.7674 11282.704 -11282.704 1498 1754.7094 -2213.313 -2213.313 8666.5397 -8666.5397 Loop time of 0.0414801 on 1 procs for 18 steps with 511 atoms 98.8% 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 -2075.7674 -2075.7674 11593.763 -11593.763 1490 1871.4508 -2080.8167 -2080.8167 11326.367 -11326.367 Loop time of 0.0303471 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 1490 1871.4508 -2080.8167 -2080.8167 11326.367 -11326.367 1507 1871.4508 -2213.3053 -2213.3053 9468.6298 -9468.6298 Loop time of 0.0401809 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 : 1490 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1490 1800 -2080.8167 -2080.8167 10835.638 -10835.638 1500 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471 Loop time of 0.0296819 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 1500 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471 1518 1842.9314 -2213.3146 -2213.3146 9269.4229 -9269.4229 Loop time of 0.042047 on 1 procs for 18 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 : 1400 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1400 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471 1410 1788.609 -2080.8753 -2080.8753 10356.489 -10356.489 1420 1745.5362 -2078.4312 -2078.4312 11286.316 -11286.316 1430 1820.5148 -2083.7446 -2083.7446 11050.321 -11050.321 1440 1827.1698 -2084.5747 -2084.5747 10984.256 -10984.256 1450 1785.1864 -2082.2263 -2082.2263 12099.848 -12099.848 1460 1815.2364 -2084.6366 -2084.6366 12305.499 -12305.499 1470 1839.1465 -2086.6818 -2086.6818 12401.244 -12401.244 1480 1794.6833 -2084.2631 -2084.2631 12419.134 -12419.134 1490 1783.9308 -2084.0686 -2084.0686 12377.703 -12377.703 1500 1821.132 -2087.0566 -2087.0566 11960.424 -11960.424 Loop time of 0.304805 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 1500 1821.132 -2087.0566 -2087.0566 11960.424 -11960.424 1518 1821.132 -2213.3143 -2213.3143 9124.8241 -9124.8241 Loop time of 0.0422909 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 : 1500 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1500 1821.132 -2087.0566 -2087.0566 11960.424 -11960.424 1510 1743.6416 -2082.4889 -2082.4889 11311.659 -11311.659 1520 1672.3003 -2078.2393 -2078.2393 11202.349 -11202.349 1530 1769.2218 -2084.9812 -2084.9812 10855.771 -10855.771 1540 1784.78 -2086.3266 -2086.3266 11650.177 -11650.177 1550 1703.3857 -2081.23 -2081.23 12601.92 -12601.92 1560 1815.9369 -2088.8672 -2088.8672 11234.109 -11234.109 1570 1806.8434 -2088.4955 -2088.4955 10007.662 -10007.662 1580 1660.5136 -2079.043 -2079.043 10940.08 -10940.08 1590 1751.6723 -2085.1527 -2085.1527 11107.182 -11107.182 1600 1788.286 -2087.5835 -2087.5835 11128.947 -11128.947 Loop time of 0.304182 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 1600 1788.286 -2087.5835 -2087.5835 11128.947 -11128.947 1618 1788.286 -2213.3102 -2213.3102 8893.1734 -8893.1734 Loop time of 0.0416062 on 1 procs for 18 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 : 1600 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1600 1788.286 -2087.5835 -2087.5835 11128.947 -11128.947 1610 1720.969 -2083.1272 -2083.1272 12093.777 -12093.777 1620 1756.873 -2085.3941 -2085.3941 12266.174 -12266.174 1630 1812.7845 -2088.9138 -2088.9138 12163.756 -12163.756 1640 1721.0423 -2082.6487 -2082.6487 12585.907 -12585.907 1650 1746.1231 -2084.0047 -2084.0047 11575.476 -11575.476 1660 1766.0693 -2084.8867 -2084.8867 9811.3621 -9811.3621 1670 1709.7766 -2080.6266 -2080.6266 9850.6585 -9850.6585 1680 1682.4128 -2078.1023 -2078.1023 10662.786 -10662.786 1690 1769.9959 -2082.9231 -2082.9231 11573.098 -11573.098 1700 1804.1876 -2084.0109 -2084.0109 12586.2 -12586.2 Loop time of 0.306037 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 1700 1804.1876 -2084.0109 -2084.0109 12586.2 -12586.2 1717 1804.1876 -2213.3109 -2213.3109 9007.418 -9007.418 Loop time of 0.039979 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 : 1700 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1700 1804.1876 -2084.0109 -2084.0109 12586.2 -12586.2 1710 1843.0895 -2085.3283 -2085.3283 13413.242 -13413.242 1720 1911.3609 -2088.5597 -2088.5597 13951.881 -13951.881 1730 1907.8278 -2087.1661 -2087.1661 13533.28 -13533.28 1740 1906.0935 -2086.0714 -2086.0714 13307.372 -13307.372 1750 1830.4219 -2080.2708 -2080.2708 13296.417 -13296.417 1760 1793.1256 -2077.1138 -2077.1138 12112.038 -12112.038 1770 1747.3503 -2073.4207 -2073.4207 11140.744 -11140.744 1780 1761.2833 -2073.6493 -2073.6493 10208.171 -10208.171 1790 1813.5162 -2076.3801 -2076.3801 11469.244 -11469.244 1800 1845.1849 -2077.7846 -2077.7846 12139.012 -12139.012 Loop time of 0.310542 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 1800 1845.1849 -2077.7846 -2077.7846 12139.012 -12139.012 1818 1845.1849 -2213.2978 -2213.2978 9271.5867 -9271.5867 Loop time of 0.040736 on 1 procs for 18 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 : 1800 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1800 1845.1849 -2077.7846 -2077.7846 12139.012 -12139.012 1810 1886.6907 -2079.9369 -2079.9369 12294.454 -12294.454 1820 1873.0996 -2078.5833 -2078.5833 13192.424 -13192.424 1830 1898.7407 -2079.9622 -2079.9622 13025.069 -13025.069 1840 1858.9188 -2077.1537 -2077.1537 13025.504 -13025.504 1850 1857.2846 -2076.9634 -2076.9634 13294.853 -13294.853 1860 1887.5125 -2078.966 -2078.966 12695.184 -12695.184 1870 1848.7983 -2076.5185 -2076.5185 11740.561 -11740.561 1880 1818.7496 -2074.7059 -2074.7059 11420.341 -11420.341 1890 1840.3332 -2076.3282 -2076.3282 11569.486 -11569.486 1900 1857.2869 -2077.6965 -2077.6965 12274.138 -12274.138 Loop time of 0.308625 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 1900 1857.2869 -2077.6965 -2077.6965 12274.138 -12274.138 1919 1857.2869 -2213.3042 -2213.3042 9380.353 -9380.353 Loop time of 0.0447118 on 1 procs for 19 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 : 1900 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 1900 1857.2869 -2077.6965 -2077.6965 12274.138 -12274.138 1910 1828.8421 -2076.1287 -2076.1287 12918.851 -12918.851 1920 1830.3567 -2076.5813 -2076.5813 12334.784 -12334.784 1930 1827.8133 -2076.8046 -2076.8046 10672.569 -10672.569 1940 1808.7154 -2075.9565 -2075.9565 10913.531 -10913.531 1950 1827.8471 -2077.6624 -2077.6624 12188.951 -12188.951 1960 1802.1588 -2076.4404 -2076.4404 13173.806 -13173.806 1970 1801.2458 -2076.8624 -2076.8624 13512.763 -13512.763 1980 1862.3042 -2081.4078 -2081.4078 13053.204 -13053.204 1990 1889.9726 -2083.8641 -2083.8641 12502.607 -12502.607 2000 1865.4767 -2083.0214 -2083.0214 12806.542 -12806.542 Loop time of 0.303484 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 2000 1865.4767 -2083.0214 -2083.0214 12806.542 -12806.542 2017 1865.4767 -2213.3059 -2213.3059 9425.9293 -9425.9293 Loop time of 0.039345 on 1 procs for 17 steps with 511 atoms 101.6% 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 1865.4767 -2083.0214 -2083.0214 12806.542 -12806.542 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 1722.5252 -2078.6906 -2078.6906 12607.709 -12607.709 Loop time of 0.0297391 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 2010 1722.5252 -2078.6906 -2078.6906 12607.709 -12607.709 2027 1722.5252 -2213.3096 -2213.3096 8447.7008 -8447.7008 Loop time of 0.038435 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 : 2010 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2010 1800 -2078.6906 -2078.6906 13139.811 -13139.811 2020 1778.6897 -2078.0533 -2078.0533 13230.097 -13230.097 Loop time of 0.029922 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 2020 1778.6897 -2078.0533 -2078.0533 13230.097 -13230.097 2037 1778.6897 -2213.3137 -2213.3137 8832.7031 -8832.7031 Loop time of 0.040138 on 1 procs for 17 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 : 2020 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2020 1800 -2078.0533 -2078.0533 13376.458 -13376.458 2030 1926.9867 -2087.3007 -2087.3007 13295.42 -13295.42 Loop time of 0.0298512 on 1 procs for 10 steps with 511 atoms 100.5% 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 2030 1926.9867 -2087.3007 -2087.3007 13295.42 -13295.42 2047 1926.9867 -2213.316 -2213.316 9846.0854 -9846.0854 Loop time of 0.0386791 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 : 2030 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2030 1800 -2087.3007 -2087.3007 12423.268 -12423.268 2040 1827.5207 -2090.0697 -2090.0697 13180.521 -13180.521 Loop time of 0.0292871 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 2040 1827.5207 -2090.0697 -2090.0697 13180.521 -13180.521 2058 1827.5207 -2213.3206 -2213.3206 9164.0533 -9164.0533 Loop time of 0.0401809 on 1 procs for 18 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 : 2040 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2040 1800 -2090.0697 -2090.0697 12991.507 -12991.507 2050 1770.7505 -2089.1561 -2089.1561 12699.78 -12699.78 Loop time of 0.0291059 on 1 procs for 10 steps with 511 atoms 103.1% 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 2050 1770.7505 -2089.1561 -2089.1561 12699.78 -12699.78 2067 1770.7505 -2213.3117 -2213.3117 8775.654 -8775.654 Loop time of 0.0405099 on 1 procs for 17 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 : 2050 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2050 1800 -2089.1561 -2089.1561 12900.668 -12900.668 2060 1751.815 -2087.0165 -2087.0165 12060.854 -12060.854 Loop time of 0.0292962 on 1 procs for 10 steps with 511 atoms 102.4% 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 2060 1751.815 -2087.0165 -2087.0165 12060.854 -12060.854 2078 1751.815 -2213.3118 -2213.3118 8644.1919 -8644.1919 Loop time of 0.0429819 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 : 2060 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2060 1800 -2087.0165 -2087.0165 12391.791 -12391.791 2070 1899.0534 -2094.7284 -2094.7284 12511.81 -12511.81 Loop time of 0.0291431 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 1899.0534 -2094.7284 -2094.7284 12511.81 -12511.81 2087 1899.0534 -2213.3144 -2213.3144 9653.3508 -9653.3508 Loop time of 0.0377531 on 1 procs for 17 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 : 2070 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2070 1800 -2094.7284 -2094.7284 11831.505 -11831.505 2080 1724.0162 -2090.9029 -2090.9029 12096.759 -12096.759 Loop time of 0.029222 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 2080 1724.0162 -2090.9029 -2090.9029 12096.759 -12096.759 2097 1724.0162 -2213.3144 -2213.3144 8450.47 -8450.47 Loop time of 0.039619 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 : 2080 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2080 1800 -2090.9029 -2090.9029 12618.621 -12618.621 2090 1706.4586 -2085.8758 -2085.8758 10840.612 -10840.612 Loop time of 0.029947 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 2090 1706.4586 -2085.8758 -2085.8758 10840.612 -10840.612 2107 1706.4586 -2213.3141 -2213.3141 8335.8386 -8335.8386 Loop time of 0.038362 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 : 2090 Time step : 0.001 Memory usage per processor = 5.71082 Mbytes Step Temp PotEng c_pe Press v_press 2090 1800 -2085.8758 -2085.8758 11483.06 -11483.06 2100 1809.3191 -2087.6346 -2087.6346 11520.226 -11520.226 Loop time of 0.030262 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 2100 1809.3191 -2087.6346 -2087.6346 11520.226 -11520.226 2117 1809.3191 -2213.308 -2213.308 9036.331 -9036.331 Loop time of 0.0383742 on 1 procs for 17 steps with 511 atoms 101.6% 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 1809.3191 -2087.6346 -2087.6346 11520.226 -11520.226 2010 1760.5449 -2085.5241 -2085.5241 11754.382 -11754.382 2020 1666.5436 -2080.2506 -2080.2506 11515.615 -11515.615 2030 1663.0576 -2080.6821 -2080.6821 10824.548 -10824.548 2040 1732.8042 -2085.708 -2085.708 10630.198 -10630.198 2050 1826.1433 -2092.1627 -2092.1627 11816.663 -11816.663 2060 1767.5947 -2088.5402 -2088.5402 13783.354 -13783.354 2070 1724.17 -2085.8014 -2085.8014 14035.624 -14035.624 2080 1867.9046 -2095.3388 -2095.3388 12327.805 -12327.805 2090 1804.5384 -2091.2394 -2091.2394 11625.544 -11625.544 2100 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633 Loop time of 0.302539 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 2100 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633 2117 1671.9424 -2213.3073 -2213.3073 8096.5834 -8096.5834 Loop time of 0.039269 on 1 procs for 17 steps with 511 atoms 96.8% 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 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633 PRD done Loop time of 13.6699 on 1 procs for 17 steps with 511 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads PRD stats: Dephase time (%) = 2.12317 (15.5317) Dynamics time (%) = 6.16343 (45.0876) Quench time (%) = 3.70345 (27.092) Comm time (%) = 0.867978 (6.34955) Output time (%) = 0 (0) Other time (%) = 1.7317 (12.668) MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.675 | 11.675 | 11.675 | 0.0 | 85.41 Neigh | 0.17246 | 0.17246 | 0.17246 | 0.0 | 1.26 Comm | 0.035681 | 0.035681 | 0.035681 | 0.0 | 0.26 Output | 0.015185 | 0.015185 | 0.015185 | 0.0 | 0.11 Modify | 0.039443 | 0.039443 | 0.039443 | 0.0 | 0.29 Other | | 1.732 | | | 12.67 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 = 99 Dangerous builds = 0 Total wall time: 0:00:13